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/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa: 1
curr_seq: _GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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 49 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: 250
n_atoms_counter: 250
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((...(((((....)))))..(((....))).(((....)))))))._
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa: 1
curr_seq: _GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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 49 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: 250
n_atoms_counter: 250
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((...(((((....)))))..(((....))).(((....)))))))._
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa: 1
curr_seq: _GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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 49 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: 250
n_atoms_counter: 250
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((...(((((....)))))..(((....))).(((....)))))))._
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa: 1
curr_seq: _GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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 49 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: 250
n_atoms_counter: 250
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((...(((((....)))))..(((....))).(((....)))))))._
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa: 1
curr_seq: _GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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 49 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: 250
n_atoms_counter: 250
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((...(((((....)))))..(((....))).(((....)))))))._
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa: 1
curr_seq: _GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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 49 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: 250
n_atoms_counter: 250
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((...(((((....)))))..(((....))).(((....)))))))._
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa: 1
curr_seq: _GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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 49 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: 250
n_atoms_counter: 250
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((...(((((....)))))..(((....))).(((....)))))))._
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa: 1
curr_seq: _GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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 49 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: 250
n_atoms_counter: 250
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((...(((((....)))))..(((....))).(((....)))))))._
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa: 1
curr_seq: _GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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 49 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: 250
n_atoms_counter: 250
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((...(((((....)))))..(((....))).(((....)))))))._
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa first_line: R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/AKR1B10_336wt-6d9e6dc2/inputs/seq.fa: 1
curr_seq: _GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU_
chainIds_rna: _A_, chainIds_protein: __
chainId: A, chainSeq: GCUCACUCAGAAUCAUUUCUGCACCAACCAUGGCCACGUUUGUGGAGCU
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 49 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: 250
n_atoms_counter: 250
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _((((...(((((....)))))..(((....))).(((....)))))))._
nucl1: 11, chain1: 0, <---> nucl2: 16, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 16
nucl1: 10, chain1: 0, <---> nucl2: 17, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 17
nucl1: 9, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 8, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 7, chain1: 0, <---> nucl2: 20, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 20
nucl1: 25, chain1: 0, <---> nucl2: 30, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 25, chainIndex_2: 0, nuclIndex_2: 30
nucl1: 24, chain1: 0, <---> nucl2: 31, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 31
nucl1: 23, chain1: 0, <---> nucl2: 32, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 32
nucl1: 36, chain1: 0, <---> nucl2: 41, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 41
nucl1: 35, chain1: 0, <---> nucl2: 42, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 42
nucl1: 34, chain1: 0, <---> nucl2: 43, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 34, chainIndex_2: 0, nuclIndex_2: 43
nucl1: 3, chain1: 0, <---> nucl2: 44, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 44
nucl1: 2, chain1: 0, <---> nucl2: 45, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 45
nucl1: 1, chain1: 0, <---> nucl2: 46, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 46
nucl1: 0, chain1: 0, <---> nucl2: 47, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 47
RNAStructure::tertiaryStrcWeight = 1.000000
EntireStructure::rnaStruct limitingSphereRadius : 49.000000 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: 179.945290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 179.945290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.446619 (E_RNA)
where:
Base-Base interactions energy: -3.391
where: short stacking energy: -3.391
Base-Backbone interact. energy: -0.000
local terms energy: -191.055671
where:
bonds (distance) C4'-P energy: -47.607
bonds (distance) P-C4' energy: -44.733
flat angles C4'-P-C4' energy: -35.977
flat angles P-C4'-P energy: -41.154
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 374.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 179.945290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 179.945290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.446619 (E_RNA)
where:
Base-Base interactions energy: -3.391
where: short stacking energy: -3.391
Base-Backbone interact. energy: -0.000
local terms energy: -191.055671
where:
bonds (distance) C4'-P energy: -47.607
bonds (distance) P-C4' energy: -44.733
flat angles C4'-P-C4' energy: -35.977
flat angles P-C4'-P energy: -41.154
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 374.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 179.945290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 179.945290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.446619 (E_RNA)
where:
Base-Base interactions energy: -3.391
where: short stacking energy: -3.391
Base-Backbone interact. energy: -0.000
local terms energy: -191.055671
where:
bonds (distance) C4'-P energy: -47.607
bonds (distance) P-C4' energy: -44.733
flat angles C4'-P-C4' energy: -35.977
flat angles P-C4'-P energy: -41.154
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 374.392 (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: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 179.945290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 179.945290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.446619 (E_RNA)
where:
Base-Base interactions energy: -3.391
where: short stacking energy: -3.391
Base-Backbone interact. energy: -0.000
local terms energy: -191.055671
where:
bonds (distance) C4'-P energy: -47.607
bonds (distance) P-C4' energy: -44.733
flat angles C4'-P-C4' energy: -35.977
flat angles P-C4'-P energy: -41.154
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 374.392 (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: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 179.945290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 179.945290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.446619 (E_RNA)
where:
Base-Base interactions energy: -3.391
where: short stacking energy: -3.391
Base-Backbone interact. energy: -0.000
local terms energy: -191.055671
where:
bonds (distance) C4'-P energy: -47.607
bonds (distance) P-C4' energy: -44.733
flat angles C4'-P-C4' energy: -35.977
flat angles P-C4'-P energy: -41.154
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 374.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 179.945290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 179.945290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.446619 (E_RNA)
where:
Base-Base interactions energy: -3.391
where: short stacking energy: -3.391
Base-Backbone interact. energy: -0.000
local terms energy: -191.055671
where:
bonds (distance) C4'-P energy: -47.607
bonds (distance) P-C4' energy: -44.733
flat angles C4'-P-C4' energy: -35.977
flat angles P-C4'-P energy: -41.154
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 374.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 179.945290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 179.945290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.446619 (E_RNA)
where:
Base-Base interactions energy: -3.391
where: short stacking energy: -3.391
Base-Backbone interact. energy: -0.000
local terms energy: -191.055671
where:
bonds (distance) C4'-P energy: -47.607
bonds (distance) P-C4' energy: -44.733
flat angles C4'-P-C4' energy: -35.977
flat angles P-C4'-P energy: -41.154
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 374.392 (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: 1
Temperature: 1.250000
Total energy: 179.945290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 179.945290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.446619 (E_RNA)
where:
Base-Base interactions energy: -3.391
where: short stacking energy: -3.391
Base-Backbone interact. energy: -0.000
local terms energy: -191.055671
where:
bonds (distance) C4'-P energy: -47.607
bonds (distance) P-C4' energy: -44.733
flat angles C4'-P-C4' energy: -35.977
flat angles P-C4'-P energy: -41.154
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 374.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 179.945290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 179.945290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.446619 (E_RNA)
where:
Base-Base interactions energy: -3.391
where: short stacking energy: -3.391
Base-Backbone interact. energy: -0.000
local terms energy: -191.055671
where:
bonds (distance) C4'-P energy: -47.607
bonds (distance) P-C4' energy: -44.733
flat angles C4'-P-C4' energy: -35.977
flat angles P-C4'-P energy: -41.154
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 374.392 (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: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 179.945290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 179.945290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.446619 (E_RNA)
where:
Base-Base interactions energy: -3.391
where: short stacking energy: -3.391
Base-Backbone interact. energy: -0.000
local terms energy: -191.055671
where:
bonds (distance) C4'-P energy: -47.607
bonds (distance) P-C4' energy: -44.733
flat angles C4'-P-C4' energy: -35.977
flat angles P-C4'-P energy: -41.154
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 374.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -451.118060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.118060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.877727 (E_RNA)
where:
Base-Base interactions energy: -317.444
where: short stacking energy: -121.533
Base-Backbone interact. energy: 0.159
local terms energy: -141.592746
where:
bonds (distance) C4'-P energy: -26.489
bonds (distance) P-C4' energy: -32.184
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: -21.541
tors. eta vs tors. theta energy: -29.954
Dist. restrs. and SS energy: 7.760 (S_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: -431.471851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.471851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.207328 (E_RNA)
where:
Base-Base interactions energy: -272.259
where: short stacking energy: -113.425
Base-Backbone interact. energy: -0.400
local terms energy: -160.548076
where:
bonds (distance) C4'-P energy: -39.484
bonds (distance) P-C4' energy: -34.300
flat angles C4'-P-C4' energy: -37.384
flat angles P-C4'-P energy: -22.980
tors. eta vs tors. theta energy: -26.400
Dist. restrs. and SS energy: 1.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -336.280147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.280147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.802626 (E_RNA)
where:
Base-Base interactions energy: -222.946
where: short stacking energy: -80.981
Base-Backbone interact. energy: -0.331
local terms energy: -121.525731
where:
bonds (distance) C4'-P energy: -22.431
bonds (distance) P-C4' energy: -30.415
flat angles C4'-P-C4' energy: -23.393
flat angles P-C4'-P energy: -25.544
tors. eta vs tors. theta energy: -19.744
Dist. restrs. and SS energy: 8.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -435.464847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.464847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.613722 (E_RNA)
where:
Base-Base interactions energy: -291.107
where: short stacking energy: -118.762
Base-Backbone interact. energy: -2.553
local terms energy: -143.953680
where:
bonds (distance) C4'-P energy: -32.995
bonds (distance) P-C4' energy: -35.108
flat angles C4'-P-C4' energy: -33.134
flat angles P-C4'-P energy: -12.381
tors. eta vs tors. theta energy: -30.336
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: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -417.859304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.859304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.974532 (E_RNA)
where:
Base-Base interactions energy: -283.219
where: short stacking energy: -113.241
Base-Backbone interact. energy: -0.808
local terms energy: -135.948098
where:
bonds (distance) C4'-P energy: -24.336
bonds (distance) P-C4' energy: -37.562
flat angles C4'-P-C4' energy: -31.604
flat angles P-C4'-P energy: -15.857
tors. eta vs tors. theta energy: -26.589
Dist. restrs. and SS energy: 2.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -390.729870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.729870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.662126 (E_RNA)
where:
Base-Base interactions energy: -258.625
where: short stacking energy: -100.742
Base-Backbone interact. energy: 0.297
local terms energy: -133.334200
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -33.715
flat angles C4'-P-C4' energy: -31.283
flat angles P-C4'-P energy: -14.616
tors. eta vs tors. theta energy: -28.769
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: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -306.197662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.197662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.547881 (E_RNA)
where:
Base-Base interactions energy: -201.140
where: short stacking energy: -94.659
Base-Backbone interact. energy: 1.418
local terms energy: -119.825936
where:
bonds (distance) C4'-P energy: -24.236
bonds (distance) P-C4' energy: -27.384
flat angles C4'-P-C4' energy: -34.752
flat angles P-C4'-P energy: -15.005
tors. eta vs tors. theta energy: -18.449
Dist. restrs. and SS energy: 13.350 (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: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -367.969095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.969095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.787902 (E_RNA)
where:
Base-Base interactions energy: -258.992
where: short stacking energy: -96.549
Base-Backbone interact. energy: -1.197
local terms energy: -111.599060
where:
bonds (distance) C4'-P energy: -24.782
bonds (distance) P-C4' energy: -29.377
flat angles C4'-P-C4' energy: -26.234
flat angles P-C4'-P energy: -10.119
tors. eta vs tors. theta energy: -21.087
Dist. restrs. and SS energy: 3.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -335.523462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.523462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.156749 (E_RNA)
where:
Base-Base interactions energy: -221.212
where: short stacking energy: -89.976
Base-Backbone interact. energy: -0.242
local terms energy: -118.702635
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -28.664
flat angles C4'-P-C4' energy: -23.987
flat angles P-C4'-P energy: -18.239
tors. eta vs tors. theta energy: -21.686
Dist. restrs. and SS energy: 4.633 (S_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: -345.711380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.711380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.181054 (E_RNA)
where:
Base-Base interactions energy: -238.334
where: short stacking energy: -93.768
Base-Backbone interact. energy: -0.538
local terms energy: -118.308703
where:
bonds (distance) C4'-P energy: -30.569
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -22.724
flat angles P-C4'-P energy: -15.936
tors. eta vs tors. theta energy: -18.916
Dist. restrs. and SS energy: 11.470 (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: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -498.064308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.064308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.546427 (E_RNA)
where:
Base-Base interactions energy: -344.213
where: short stacking energy: -141.728
Base-Backbone interact. energy: -0.435
local terms energy: -157.898597
where:
bonds (distance) C4'-P energy: -34.891
bonds (distance) P-C4' energy: -35.345
flat angles C4'-P-C4' energy: -33.079
flat angles P-C4'-P energy: -21.534
tors. eta vs tors. theta energy: -33.050
Dist. restrs. and SS energy: 4.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -453.037039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.037039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.302466 (E_RNA)
where:
Base-Base interactions energy: -301.249
where: short stacking energy: -126.671
Base-Backbone interact. energy: -0.469
local terms energy: -152.583879
where:
bonds (distance) C4'-P energy: -30.271
bonds (distance) P-C4' energy: -35.038
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -24.390
tors. eta vs tors. theta energy: -30.127
Dist. restrs. and SS energy: 1.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -342.976349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.976349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.107384 (E_RNA)
where:
Base-Base interactions energy: -226.314
where: short stacking energy: -94.803
Base-Backbone interact. energy: -1.728
local terms energy: -127.065856
where:
bonds (distance) C4'-P energy: -24.651
bonds (distance) P-C4' energy: -33.189
flat angles C4'-P-C4' energy: -28.773
flat angles P-C4'-P energy: -18.955
tors. eta vs tors. theta energy: -21.498
Dist. restrs. and SS energy: 12.131 (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: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -461.567584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.567584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.882258 (E_RNA)
where:
Base-Base interactions energy: -315.564
where: short stacking energy: -129.368
Base-Backbone interact. energy: -1.352
local terms energy: -144.965630
where:
bonds (distance) C4'-P energy: -29.152
bonds (distance) P-C4' energy: -26.764
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -21.687
tors. eta vs tors. theta energy: -35.193
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -394.408629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.408629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.228393 (E_RNA)
where:
Base-Base interactions energy: -257.385
where: short stacking energy: -98.001
Base-Backbone interact. energy: -1.150
local terms energy: -142.693300
where:
bonds (distance) C4'-P energy: -33.468
bonds (distance) P-C4' energy: -34.837
flat angles C4'-P-C4' energy: -26.488
flat angles P-C4'-P energy: -20.927
tors. eta vs tors. theta energy: -26.973
Dist. restrs. and SS energy: 6.820 (S_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: 3
Temperature: 1.150000
Total energy: -457.630849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.630849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.184286 (E_RNA)
where:
Base-Base interactions energy: -313.418
where: short stacking energy: -124.293
Base-Backbone interact. energy: -0.533
local terms energy: -144.233217
where:
bonds (distance) C4'-P energy: -31.784
bonds (distance) P-C4' energy: -31.785
flat angles C4'-P-C4' energy: -28.456
flat angles P-C4'-P energy: -19.918
tors. eta vs tors. theta energy: -32.290
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: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -379.718626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.718626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.016886 (E_RNA)
where:
Base-Base interactions energy: -264.835
where: short stacking energy: -98.207
Base-Backbone interact. energy: -2.203
local terms energy: -119.978667
where:
bonds (distance) C4'-P energy: -27.327
bonds (distance) P-C4' energy: -29.859
flat angles C4'-P-C4' energy: -28.768
flat angles P-C4'-P energy: -11.353
tors. eta vs tors. theta energy: -22.672
Dist. restrs. and SS energy: 7.298 (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: 3
Temperature: 1.250000
Total energy: -436.593321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.593321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.003952 (E_RNA)
where:
Base-Base interactions energy: -315.296
where: short stacking energy: -121.473
Base-Backbone interact. energy: -0.661
local terms energy: -121.046681
where:
bonds (distance) C4'-P energy: -26.347
bonds (distance) P-C4' energy: -29.263
flat angles C4'-P-C4' energy: -25.615
flat angles P-C4'-P energy: -14.941
tors. eta vs tors. theta energy: -24.881
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: 9, replica: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -408.301452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.301452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.475439 (E_RNA)
where:
Base-Base interactions energy: -290.711
where: short stacking energy: -112.658
Base-Backbone interact. energy: -0.615
local terms energy: -118.149585
where:
bonds (distance) C4'-P energy: -24.127
bonds (distance) P-C4' energy: -34.234
flat angles C4'-P-C4' energy: -21.436
flat angles P-C4'-P energy: -12.755
tors. eta vs tors. theta energy: -25.598
Dist. restrs. and SS energy: 1.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -362.737976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.737976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.005735 (E_RNA)
where:
Base-Base interactions energy: -255.471
where: short stacking energy: -95.693
Base-Backbone interact. energy: -0.519
local terms energy: -108.014872
where:
bonds (distance) C4'-P energy: -25.247
bonds (distance) P-C4' energy: -23.727
flat angles C4'-P-C4' energy: -29.606
flat angles P-C4'-P energy: -10.696
tors. eta vs tors. theta energy: -18.739
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: 1
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -511.479413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.479413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.033549 (E_RNA)
where:
Base-Base interactions energy: -358.296
where: short stacking energy: -143.223
Base-Backbone interact. energy: -0.655
local terms energy: -156.082299
where:
bonds (distance) C4'-P energy: -32.725
bonds (distance) P-C4' energy: -29.109
flat angles C4'-P-C4' energy: -32.184
flat angles P-C4'-P energy: -24.876
tors. eta vs tors. theta energy: -37.187
Dist. restrs. and SS energy: 3.554 (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: 2
=====================================
Write number: 4
Temperature: 0.950000
Total energy: -463.426956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.426956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.796197 (E_RNA)
where:
Base-Base interactions energy: -317.930
where: short stacking energy: -130.142
Base-Backbone interact. energy: -2.061
local terms energy: -145.804681
where:
bonds (distance) C4'-P energy: -34.309
bonds (distance) P-C4' energy: -29.019
flat angles C4'-P-C4' energy: -34.542
flat angles P-C4'-P energy: -15.787
tors. eta vs tors. theta energy: -32.147
Dist. restrs. and SS energy: 2.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -478.018159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.018159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.239313 (E_RNA)
where:
Base-Base interactions energy: -334.361
where: short stacking energy: -139.145
Base-Backbone interact. energy: 1.703
local terms energy: -145.581086
where:
bonds (distance) C4'-P energy: -28.291
bonds (distance) P-C4' energy: -31.096
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -30.711
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -346.303288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.303288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.276053 (E_RNA)
where:
Base-Base interactions energy: -234.900
where: short stacking energy: -76.207
Base-Backbone interact. energy: -1.431
local terms energy: -124.944417
where:
bonds (distance) C4'-P energy: -23.977
bonds (distance) P-C4' energy: -33.106
flat angles C4'-P-C4' energy: -35.858
flat angles P-C4'-P energy: -14.784
tors. eta vs tors. theta energy: -17.220
Dist. restrs. and SS energy: 14.973 (S_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: 4
Temperature: 1.100000
Total energy: -473.593342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.593342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.736459 (E_RNA)
where:
Base-Base interactions energy: -320.357
where: short stacking energy: -134.056
Base-Backbone interact. energy: -0.398
local terms energy: -152.981907
where:
bonds (distance) C4'-P energy: -28.384
bonds (distance) P-C4' energy: -34.903
flat angles C4'-P-C4' energy: -26.994
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -38.506
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -428.525182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.525182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.825249 (E_RNA)
where:
Base-Base interactions energy: -295.734
where: short stacking energy: -120.353
Base-Backbone interact. energy: -1.260
local terms energy: -133.831911
where:
bonds (distance) C4'-P energy: -21.892
bonds (distance) P-C4' energy: -28.341
flat angles C4'-P-C4' energy: -34.625
flat angles P-C4'-P energy: -13.548
tors. eta vs tors. theta energy: -35.426
Dist. restrs. and SS energy: 2.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -466.361958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.361958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.747343 (E_RNA)
where:
Base-Base interactions energy: -317.356
where: short stacking energy: -129.924
Base-Backbone interact. energy: -0.143
local terms energy: -149.249092
where:
bonds (distance) C4'-P energy: -29.746
bonds (distance) P-C4' energy: -29.679
flat angles C4'-P-C4' energy: -32.898
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -34.224
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: 8, replica: 7
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -384.508726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.508726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.643446 (E_RNA)
where:
Base-Base interactions energy: -273.583
where: short stacking energy: -95.598
Base-Backbone interact. energy: -1.061
local terms energy: -117.999523
where:
bonds (distance) C4'-P energy: -28.851
bonds (distance) P-C4' energy: -27.550
flat angles C4'-P-C4' energy: -31.374
flat angles P-C4'-P energy: -15.563
tors. eta vs tors. theta energy: -14.661
Dist. restrs. and SS energy: 8.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -401.104752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.104752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.018999 (E_RNA)
where:
Base-Base interactions energy: -280.405
where: short stacking energy: -108.919
Base-Backbone interact. energy: 0.320
local terms energy: -121.934566
where:
bonds (distance) C4'-P energy: -24.052
bonds (distance) P-C4' energy: -28.908
flat angles C4'-P-C4' energy: -17.999
flat angles P-C4'-P energy: -25.378
tors. eta vs tors. theta energy: -25.598
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: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -407.325769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.325769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.652493 (E_RNA)
where:
Base-Base interactions energy: -283.427
where: short stacking energy: -113.173
Base-Backbone interact. energy: -0.267
local terms energy: -123.957934
where:
bonds (distance) C4'-P energy: -24.544
bonds (distance) P-C4' energy: -22.974
flat angles C4'-P-C4' energy: -32.257
flat angles P-C4'-P energy: -17.725
tors. eta vs tors. theta energy: -26.458
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: 1, replica: 1
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -507.530834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.530834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.030143 (E_RNA)
where:
Base-Base interactions energy: -355.624
where: short stacking energy: -148.452
Base-Backbone interact. energy: -1.602
local terms energy: -154.804237
where:
bonds (distance) C4'-P energy: -33.268
bonds (distance) P-C4' energy: -31.374
flat angles C4'-P-C4' energy: -35.255
flat angles P-C4'-P energy: -15.808
tors. eta vs tors. theta energy: -39.100
Dist. restrs. and SS energy: 4.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -488.630314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.630314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.067974 (E_RNA)
where:
Base-Base interactions energy: -336.393
where: short stacking energy: -137.439
Base-Backbone interact. energy: -0.431
local terms energy: -152.243441
where:
bonds (distance) C4'-P energy: -25.890
bonds (distance) P-C4' energy: -28.218
flat angles C4'-P-C4' energy: -33.080
flat angles P-C4'-P energy: -28.972
tors. eta vs tors. theta energy: -36.083
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: 2
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -483.739020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.739020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.825932 (E_RNA)
where:
Base-Base interactions energy: -326.945
where: short stacking energy: -148.759
Base-Backbone interact. energy: -1.821
local terms energy: -157.059660
where:
bonds (distance) C4'-P energy: -24.682
bonds (distance) P-C4' energy: -34.540
flat angles C4'-P-C4' energy: -37.954
flat angles P-C4'-P energy: -22.836
tors. eta vs tors. theta energy: -37.048
Dist. restrs. and SS energy: 2.087 (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: 6
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -483.708769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.708769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.883886 (E_RNA)
where:
Base-Base interactions energy: -327.228
where: short stacking energy: -132.911
Base-Backbone interact. energy: -0.955
local terms energy: -155.700572
where:
bonds (distance) C4'-P energy: -38.997
bonds (distance) P-C4' energy: -36.684
flat angles C4'-P-C4' energy: -32.270
flat angles P-C4'-P energy: -15.597
tors. eta vs tors. theta energy: -32.152
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: 5
Temperature: 1.100000
Total energy: -344.321024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.321024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.504838 (E_RNA)
where:
Base-Base interactions energy: -238.520
where: short stacking energy: -93.118
Base-Backbone interact. energy: -1.578
local terms energy: -119.406615
where:
bonds (distance) C4'-P energy: -28.828
bonds (distance) P-C4' energy: -30.009
flat angles C4'-P-C4' energy: -22.668
flat angles P-C4'-P energy: -18.517
tors. eta vs tors. theta energy: -19.385
Dist. restrs. and SS energy: 15.184 (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: 5
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -437.338671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.338671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.216966 (E_RNA)
where:
Base-Base interactions energy: -297.898
where: short stacking energy: -112.897
Base-Backbone interact. energy: 0.490
local terms energy: -140.808352
where:
bonds (distance) C4'-P energy: -29.433
bonds (distance) P-C4' energy: -38.407
flat angles C4'-P-C4' energy: -26.600
flat angles P-C4'-P energy: -18.289
tors. eta vs tors. theta energy: -28.080
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -464.885414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.885414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.242881 (E_RNA)
where:
Base-Base interactions energy: -330.244
where: short stacking energy: -127.636
Base-Backbone interact. energy: -0.349
local terms energy: -134.650723
where:
bonds (distance) C4'-P energy: -30.058
bonds (distance) P-C4' energy: -26.592
flat angles C4'-P-C4' energy: -22.622
flat angles P-C4'-P energy: -22.905
tors. eta vs tors. theta energy: -32.474
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: 8, replica: 9
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -439.740387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.740387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.307548 (E_RNA)
where:
Base-Base interactions energy: -301.964
where: short stacking energy: -122.130
Base-Backbone interact. energy: -0.795
local terms energy: -137.548346
where:
bonds (distance) C4'-P energy: -28.543
bonds (distance) P-C4' energy: -30.291
flat angles C4'-P-C4' energy: -28.983
flat angles P-C4'-P energy: -18.337
tors. eta vs tors. theta energy: -31.395
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: 9, replica: 7
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -350.364755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.364755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.682499 (E_RNA)
where:
Base-Base interactions energy: -241.985
where: short stacking energy: -100.905
Base-Backbone interact. energy: -0.690
local terms energy: -121.008093
where:
bonds (distance) C4'-P energy: -29.026
bonds (distance) P-C4' energy: -21.667
flat angles C4'-P-C4' energy: -24.198
flat angles P-C4'-P energy: -20.259
tors. eta vs tors. theta energy: -25.858
Dist. restrs. and SS energy: 13.318 (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: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -391.944902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.944902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.535122 (E_RNA)
where:
Base-Base interactions energy: -270.377
where: short stacking energy: -96.626
Base-Backbone interact. energy: -1.170
local terms energy: -120.987667
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -26.304
flat angles C4'-P-C4' energy: -30.079
flat angles P-C4'-P energy: -15.685
tors. eta vs tors. theta energy: -24.264
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -503.247401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.247401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.545887 (E_RNA)
where:
Base-Base interactions energy: -338.844
where: short stacking energy: -133.352
Base-Backbone interact. energy: -2.042
local terms energy: -162.659570
where:
bonds (distance) C4'-P energy: -31.977
bonds (distance) P-C4' energy: -39.064
flat angles C4'-P-C4' energy: -34.448
flat angles P-C4'-P energy: -20.293
tors. eta vs tors. theta energy: -36.878
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -497.489545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.489545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.018466 (E_RNA)
where:
Base-Base interactions energy: -348.217
where: short stacking energy: -134.156
Base-Backbone interact. energy: -0.240
local terms energy: -153.561700
where:
bonds (distance) C4'-P energy: -29.405
bonds (distance) P-C4' energy: -29.499
flat angles C4'-P-C4' energy: -32.813
flat angles P-C4'-P energy: -26.059
tors. eta vs tors. theta energy: -35.785
Dist. restrs. and SS energy: 4.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -488.507104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.507104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.622808 (E_RNA)
where:
Base-Base interactions energy: -332.698
where: short stacking energy: -130.141
Base-Backbone interact. energy: 0.344
local terms energy: -157.268997
where:
bonds (distance) C4'-P energy: -32.656
bonds (distance) P-C4' energy: -32.228
flat angles C4'-P-C4' energy: -33.386
flat angles P-C4'-P energy: -22.679
tors. eta vs tors. theta energy: -36.320
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -462.799479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.799479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.169345 (E_RNA)
where:
Base-Base interactions energy: -313.758
where: short stacking energy: -138.788
Base-Backbone interact. energy: -1.157
local terms energy: -149.255092
where:
bonds (distance) C4'-P energy: -34.647
bonds (distance) P-C4' energy: -26.677
flat angles C4'-P-C4' energy: -33.533
flat angles P-C4'-P energy: -17.826
tors. eta vs tors. theta energy: -36.572
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: 5, replica: 5
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -454.185527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.185527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.379509 (E_RNA)
where:
Base-Base interactions energy: -308.304
where: short stacking energy: -131.031
Base-Backbone interact. energy: -0.551
local terms energy: -145.525087
where:
bonds (distance) C4'-P energy: -32.458
bonds (distance) P-C4' energy: -31.554
flat angles C4'-P-C4' energy: -33.619
flat angles P-C4'-P energy: -11.591
tors. eta vs tors. theta energy: -36.303
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: 3
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -368.766014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.766014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.665808 (E_RNA)
where:
Base-Base interactions energy: -245.674
where: short stacking energy: -117.648
Base-Backbone interact. energy: -1.688
local terms energy: -134.303379
where:
bonds (distance) C4'-P energy: -29.210
bonds (distance) P-C4' energy: -26.686
flat angles C4'-P-C4' energy: -35.273
flat angles P-C4'-P energy: -13.555
tors. eta vs tors. theta energy: -29.579
Dist. restrs. and SS energy: 12.900 (S_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: 6
Temperature: 1.200000
Total energy: -454.307659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.307659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.729680 (E_RNA)
where:
Base-Base interactions energy: -321.743
where: short stacking energy: -123.291
Base-Backbone interact. energy: 2.635
local terms energy: -135.621363
where:
bonds (distance) C4'-P energy: -34.746
bonds (distance) P-C4' energy: -25.074
flat angles C4'-P-C4' energy: -26.615
flat angles P-C4'-P energy: -16.818
tors. eta vs tors. theta energy: -32.369
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: 8, replica: 9
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -430.128193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.128193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.273420 (E_RNA)
where:
Base-Base interactions energy: -298.375
where: short stacking energy: -113.397
Base-Backbone interact. energy: -1.135
local terms energy: -130.763321
where:
bonds (distance) C4'-P energy: -28.424
bonds (distance) P-C4' energy: -18.559
flat angles C4'-P-C4' energy: -33.361
flat angles P-C4'-P energy: -19.933
tors. eta vs tors. theta energy: -30.487
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -402.273725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.273725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.505204 (E_RNA)
where:
Base-Base interactions energy: -291.714
where: short stacking energy: -112.944
Base-Backbone interact. energy: -1.250
local terms energy: -117.542102
where:
bonds (distance) C4'-P energy: -30.489
bonds (distance) P-C4' energy: -13.514
flat angles C4'-P-C4' energy: -29.272
flat angles P-C4'-P energy: -16.017
tors. eta vs tors. theta energy: -28.250
Dist. restrs. and SS energy: 8.231 (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: 10
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -426.044625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.044625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.358891 (E_RNA)
where:
Base-Base interactions energy: -307.648
where: short stacking energy: -126.310
Base-Backbone interact. energy: -1.553
local terms energy: -117.157870
where:
bonds (distance) C4'-P energy: -21.846
bonds (distance) P-C4' energy: -30.110
flat angles C4'-P-C4' energy: -27.773
flat angles P-C4'-P energy: -8.461
tors. eta vs tors. theta energy: -28.967
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: 1, replica: 4
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -506.309880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.309880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.813594 (E_RNA)
where:
Base-Base interactions energy: -351.183
where: short stacking energy: -150.356
Base-Backbone interact. energy: -2.479
local terms energy: -153.151295
where:
bonds (distance) C4'-P energy: -27.961
bonds (distance) P-C4' energy: -36.546
flat angles C4'-P-C4' energy: -32.803
flat angles P-C4'-P energy: -17.445
tors. eta vs tors. theta energy: -38.396
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: 2, replica: 1
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -504.313307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.313307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.426399 (E_RNA)
where:
Base-Base interactions energy: -360.307
where: short stacking energy: -130.857
Base-Backbone interact. energy: -0.958
local terms energy: -148.162062
where:
bonds (distance) C4'-P energy: -27.266
bonds (distance) P-C4' energy: -32.026
flat angles C4'-P-C4' energy: -34.584
flat angles P-C4'-P energy: -22.730
tors. eta vs tors. theta energy: -31.557
Dist. restrs. and SS energy: 5.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -495.194794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.194794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.738339 (E_RNA)
where:
Base-Base interactions energy: -348.158
where: short stacking energy: -142.506
Base-Backbone interact. energy: 0.315
local terms energy: -147.895468
where:
bonds (distance) C4'-P energy: -30.845
bonds (distance) P-C4' energy: -33.467
flat angles C4'-P-C4' energy: -34.391
flat angles P-C4'-P energy: -16.159
tors. eta vs tors. theta energy: -33.033
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -468.007544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.007544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.180423 (E_RNA)
where:
Base-Base interactions energy: -318.465
where: short stacking energy: -128.786
Base-Backbone interact. energy: -0.828
local terms energy: -149.886691
where:
bonds (distance) C4'-P energy: -27.850
bonds (distance) P-C4' energy: -31.950
flat angles C4'-P-C4' energy: -35.759
flat angles P-C4'-P energy: -20.573
tors. eta vs tors. theta energy: -33.753
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -464.512314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.512314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.059269 (E_RNA)
where:
Base-Base interactions energy: -330.477
where: short stacking energy: -131.823
Base-Backbone interact. energy: -0.301
local terms energy: -136.281604
where:
bonds (distance) C4'-P energy: -21.479
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -29.899
flat angles P-C4'-P energy: -18.017
tors. eta vs tors. theta energy: -38.610
Dist. restrs. and SS energy: 2.547 (S_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: 7
Temperature: 1.150000
Total energy: -455.162201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.162201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.720663 (E_RNA)
where:
Base-Base interactions energy: -316.792
where: short stacking energy: -123.135
Base-Backbone interact. energy: 0.899
local terms energy: -139.828188
where:
bonds (distance) C4'-P energy: -28.714
bonds (distance) P-C4' energy: -30.541
flat angles C4'-P-C4' energy: -29.419
flat angles P-C4'-P energy: -21.501
tors. eta vs tors. theta energy: -29.653
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -359.234278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.234278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.641415 (E_RNA)
where:
Base-Base interactions energy: -260.808
where: short stacking energy: -103.108
Base-Backbone interact. energy: -0.448
local terms energy: -103.385711
where:
bonds (distance) C4'-P energy: -27.404
bonds (distance) P-C4' energy: -17.106
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -10.284
tors. eta vs tors. theta energy: -18.188
Dist. restrs. and SS energy: 5.407 (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: 7
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -431.024874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.024874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.575852 (E_RNA)
where:
Base-Base interactions energy: -300.434
where: short stacking energy: -124.630
Base-Backbone interact. energy: -2.189
local terms energy: -135.952769
where:
bonds (distance) C4'-P energy: -29.642
bonds (distance) P-C4' energy: -30.304
flat angles C4'-P-C4' energy: -27.207
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -28.799
Dist. restrs. and SS energy: 7.551 (S_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: 7
Temperature: 1.300000
Total energy: -413.356037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.356037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.439931 (E_RNA)
where:
Base-Base interactions energy: -294.835
where: short stacking energy: -109.923
Base-Backbone interact. energy: -0.197
local terms energy: -124.408270
where:
bonds (distance) C4'-P energy: -30.151
bonds (distance) P-C4' energy: -24.942
flat angles C4'-P-C4' energy: -29.812
flat angles P-C4'-P energy: -16.271
tors. eta vs tors. theta energy: -23.233
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: 10, replica: 10
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -427.235864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.235864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.606029 (E_RNA)
where:
Base-Base interactions energy: -297.329
where: short stacking energy: -114.312
Base-Backbone interact. energy: -0.915
local terms energy: -129.362100
where:
bonds (distance) C4'-P energy: -24.422
bonds (distance) P-C4' energy: -26.556
flat angles C4'-P-C4' energy: -30.628
flat angles P-C4'-P energy: -19.470
tors. eta vs tors. theta energy: -28.286
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: 1, replica: 1
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -518.007100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.007100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.314935 (E_RNA)
where:
Base-Base interactions energy: -373.752
where: short stacking energy: -142.675
Base-Backbone interact. energy: -1.321
local terms energy: -148.242611
where:
bonds (distance) C4'-P energy: -31.057
bonds (distance) P-C4' energy: -25.966
flat angles C4'-P-C4' energy: -37.483
flat angles P-C4'-P energy: -23.180
tors. eta vs tors. theta energy: -30.556
Dist. restrs. and SS energy: 5.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -491.852964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.852964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.265038 (E_RNA)
where:
Base-Base interactions energy: -347.031
where: short stacking energy: -130.290
Base-Backbone interact. energy: 1.023
local terms energy: -146.257403
where:
bonds (distance) C4'-P energy: -31.100
bonds (distance) P-C4' energy: -26.903
flat angles C4'-P-C4' energy: -36.042
flat angles P-C4'-P energy: -16.172
tors. eta vs tors. theta energy: -36.040
Dist. restrs. and SS energy: 0.412 (S_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: 8
Temperature: 1.000000
Total energy: -505.200511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.200511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.330029 (E_RNA)
where:
Base-Base interactions energy: -348.643
where: short stacking energy: -134.438
Base-Backbone interact. energy: -0.360
local terms energy: -156.327415
where:
bonds (distance) C4'-P energy: -33.127
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -32.963
flat angles P-C4'-P energy: -28.122
tors. eta vs tors. theta energy: -33.305
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: 8
Temperature: 1.050000
Total energy: -461.586005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.586005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.546280 (E_RNA)
where:
Base-Base interactions energy: -302.096
where: short stacking energy: -126.324
Base-Backbone interact. energy: -0.885
local terms energy: -159.565328
where:
bonds (distance) C4'-P energy: -34.359
bonds (distance) P-C4' energy: -36.508
flat angles C4'-P-C4' energy: -26.359
flat angles P-C4'-P energy: -23.563
tors. eta vs tors. theta energy: -38.776
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: 5, replica: 5
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -468.901665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.901665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.461522 (E_RNA)
where:
Base-Base interactions energy: -330.108
where: short stacking energy: -136.574
Base-Backbone interact. energy: 1.632
local terms energy: -144.985806
where:
bonds (distance) C4'-P energy: -31.334
bonds (distance) P-C4' energy: -20.918
flat angles C4'-P-C4' energy: -31.575
flat angles P-C4'-P energy: -23.442
tors. eta vs tors. theta energy: -37.716
Dist. restrs. and SS energy: 4.560 (S_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: 8
Temperature: 1.150000
Total energy: -455.935440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.935440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.459923 (E_RNA)
where:
Base-Base interactions energy: -313.890
where: short stacking energy: -120.751
Base-Backbone interact. energy: -0.394
local terms energy: -142.175531
where:
bonds (distance) C4'-P energy: -29.209
bonds (distance) P-C4' energy: -39.017
flat angles C4'-P-C4' energy: -26.262
flat angles P-C4'-P energy: -17.698
tors. eta vs tors. theta energy: -29.989
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: 7, replica: 7
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -449.091270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.091270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.969605 (E_RNA)
where:
Base-Base interactions energy: -329.726
where: short stacking energy: -128.845
Base-Backbone interact. energy: -1.615
local terms energy: -125.628185
where:
bonds (distance) C4'-P energy: -19.408
bonds (distance) P-C4' energy: -26.456
flat angles C4'-P-C4' energy: -26.686
flat angles P-C4'-P energy: -18.420
tors. eta vs tors. theta energy: -34.657
Dist. restrs. and SS energy: 7.878 (S_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: 8
Temperature: 1.250000
Total energy: -377.474365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.474365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.869017 (E_RNA)
where:
Base-Base interactions energy: -260.670
where: short stacking energy: -94.075
Base-Backbone interact. energy: 2.189
local terms energy: -121.387829
where:
bonds (distance) C4'-P energy: -17.575
bonds (distance) P-C4' energy: -26.138
flat angles C4'-P-C4' energy: -34.012
flat angles P-C4'-P energy: -24.023
tors. eta vs tors. theta energy: -19.639
Dist. restrs. and SS energy: 2.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -449.266046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.266046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.982280 (E_RNA)
where:
Base-Base interactions energy: -303.147
where: short stacking energy: -124.988
Base-Backbone interact. energy: 2.783
local terms energy: -149.617925
where:
bonds (distance) C4'-P energy: -29.024
bonds (distance) P-C4' energy: -33.179
flat angles C4'-P-C4' energy: -32.430
flat angles P-C4'-P energy: -16.116
tors. eta vs tors. theta energy: -38.869
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: 10, replica: 9
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -391.031656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.031656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.604717 (E_RNA)
where:
Base-Base interactions energy: -284.724
where: short stacking energy: -105.925
Base-Backbone interact. energy: -0.733
local terms energy: -110.147743
where:
bonds (distance) C4'-P energy: -23.024
bonds (distance) P-C4' energy: -17.697
flat angles C4'-P-C4' energy: -28.731
flat angles P-C4'-P energy: -15.798
tors. eta vs tors. theta energy: -24.898
Dist. restrs. and SS energy: 4.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -508.135738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.135738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.994799 (E_RNA)
where:
Base-Base interactions energy: -349.206
where: short stacking energy: -138.163
Base-Backbone interact. energy: -0.918
local terms energy: -162.870318
where:
bonds (distance) C4'-P energy: -33.048
bonds (distance) P-C4' energy: -37.907
flat angles C4'-P-C4' energy: -35.275
flat angles P-C4'-P energy: -24.182
tors. eta vs tors. theta energy: -32.458
Dist. restrs. and SS energy: 4.859 (S_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: 9
Temperature: 0.950000
Total energy: -507.027930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.027930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.512366 (E_RNA)
where:
Base-Base interactions energy: -351.047
where: short stacking energy: -140.306
Base-Backbone interact. energy: -1.686
local terms energy: -154.779396
where:
bonds (distance) C4'-P energy: -29.425
bonds (distance) P-C4' energy: -30.616
flat angles C4'-P-C4' energy: -31.870
flat angles P-C4'-P energy: -25.342
tors. eta vs tors. theta energy: -37.526
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: 3, replica: 4
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -491.971024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.971024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.783113 (E_RNA)
where:
Base-Base interactions energy: -343.469
where: short stacking energy: -129.306
Base-Backbone interact. energy: -0.643
local terms energy: -148.671741
where:
bonds (distance) C4'-P energy: -27.682
bonds (distance) P-C4' energy: -32.856
flat angles C4'-P-C4' energy: -31.939
flat angles P-C4'-P energy: -22.900
tors. eta vs tors. theta energy: -33.296
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -494.845923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.845923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.474293 (E_RNA)
where:
Base-Base interactions energy: -350.294
where: short stacking energy: -153.413
Base-Backbone interact. energy: -2.272
local terms energy: -144.908354
where:
bonds (distance) C4'-P energy: -27.248
bonds (distance) P-C4' energy: -27.206
flat angles C4'-P-C4' energy: -29.756
flat angles P-C4'-P energy: -26.469
tors. eta vs tors. theta energy: -34.229
Dist. restrs. and SS energy: 2.628 (S_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: 9
Temperature: 1.100000
Total energy: -465.794408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.794408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.085199 (E_RNA)
where:
Base-Base interactions energy: -319.962
where: short stacking energy: -132.377
Base-Backbone interact. energy: -0.509
local terms energy: -146.613997
where:
bonds (distance) C4'-P energy: -33.196
bonds (distance) P-C4' energy: -31.899
flat angles C4'-P-C4' energy: -28.665
flat angles P-C4'-P energy: -19.614
tors. eta vs tors. theta energy: -33.240
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -463.940496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.940496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.914973 (E_RNA)
where:
Base-Base interactions energy: -333.510
where: short stacking energy: -130.556
Base-Backbone interact. energy: -1.643
local terms energy: -135.762216
where:
bonds (distance) C4'-P energy: -26.636
bonds (distance) P-C4' energy: -28.368
flat angles C4'-P-C4' energy: -28.151
flat angles P-C4'-P energy: -20.601
tors. eta vs tors. theta energy: -32.006
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: 7, replica: 8
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -434.225820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.225820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.903018 (E_RNA)
where:
Base-Base interactions energy: -289.010
where: short stacking energy: -115.099
Base-Backbone interact. energy: -0.147
local terms energy: -148.746609
where:
bonds (distance) C4'-P energy: -35.800
bonds (distance) P-C4' energy: -32.738
flat angles C4'-P-C4' energy: -33.770
flat angles P-C4'-P energy: -16.882
tors. eta vs tors. theta energy: -29.556
Dist. restrs. and SS energy: 3.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -433.964552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.964552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.523200 (E_RNA)
where:
Base-Base interactions energy: -302.491
where: short stacking energy: -115.327
Base-Backbone interact. energy: 1.759
local terms energy: -133.791848
where:
bonds (distance) C4'-P energy: -27.426
bonds (distance) P-C4' energy: -30.200
flat angles C4'-P-C4' energy: -25.993
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -29.131
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -403.197887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.197887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.507936 (E_RNA)
where:
Base-Base interactions energy: -282.323
where: short stacking energy: -107.923
Base-Backbone interact. energy: -0.122
local terms energy: -121.062745
where:
bonds (distance) C4'-P energy: -26.138
bonds (distance) P-C4' energy: -28.914
flat angles C4'-P-C4' energy: -27.640
flat angles P-C4'-P energy: -17.543
tors. eta vs tors. theta energy: -20.828
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -398.659239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.659239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.877890 (E_RNA)
where:
Base-Base interactions energy: -299.125
where: short stacking energy: -104.362
Base-Backbone interact. energy: -1.074
local terms energy: -98.679097
where:
bonds (distance) C4'-P energy: -11.379
bonds (distance) P-C4' energy: -27.434
flat angles C4'-P-C4' energy: -23.802
flat angles P-C4'-P energy: -12.379
tors. eta vs tors. theta energy: -23.685
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: 6
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -513.604187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.604187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.077849 (E_RNA)
where:
Base-Base interactions energy: -347.945
where: short stacking energy: -156.256
Base-Backbone interact. energy: -0.536
local terms energy: -165.597418
where:
bonds (distance) C4'-P energy: -33.936
bonds (distance) P-C4' energy: -30.676
flat angles C4'-P-C4' energy: -39.217
flat angles P-C4'-P energy: -20.628
tors. eta vs tors. theta energy: -41.140
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: 1
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -500.074868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.074868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.736216 (E_RNA)
where:
Base-Base interactions energy: -350.825
where: short stacking energy: -135.815
Base-Backbone interact. energy: -0.459
local terms energy: -153.452426
where:
bonds (distance) C4'-P energy: -27.233
bonds (distance) P-C4' energy: -30.656
flat angles C4'-P-C4' energy: -35.875
flat angles P-C4'-P energy: -19.067
tors. eta vs tors. theta energy: -40.623
Dist. restrs. and SS energy: 4.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -490.332105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.332105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.926972 (E_RNA)
where:
Base-Base interactions energy: -342.509
where: short stacking energy: -130.312
Base-Backbone interact. energy: 0.453
local terms energy: -152.870648
where:
bonds (distance) C4'-P energy: -23.733
bonds (distance) P-C4' energy: -38.466
flat angles C4'-P-C4' energy: -33.710
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -35.372
Dist. restrs. and SS energy: 4.595 (S_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: 10
Temperature: 1.050000
Total energy: -470.034804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.034804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.283718 (E_RNA)
where:
Base-Base interactions energy: -315.906
where: short stacking energy: -120.646
Base-Backbone interact. energy: -0.434
local terms energy: -153.943687
where:
bonds (distance) C4'-P energy: -36.930
bonds (distance) P-C4' energy: -29.598
flat angles C4'-P-C4' energy: -36.604
flat angles P-C4'-P energy: -17.168
tors. eta vs tors. theta energy: -33.644
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -480.074694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.074694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.233773 (E_RNA)
where:
Base-Base interactions energy: -340.497
where: short stacking energy: -135.046
Base-Backbone interact. energy: -1.170
local terms energy: -144.566804
where:
bonds (distance) C4'-P energy: -26.623
bonds (distance) P-C4' energy: -24.507
flat angles C4'-P-C4' energy: -36.522
flat angles P-C4'-P energy: -22.889
tors. eta vs tors. theta energy: -34.026
Dist. restrs. and SS energy: 6.159 (S_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: 10
Temperature: 1.150000
Total energy: -436.503184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.503184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.003409 (E_RNA)
where:
Base-Base interactions energy: -292.032
where: short stacking energy: -110.906
Base-Backbone interact. energy: -1.360
local terms energy: -144.611038
where:
bonds (distance) C4'-P energy: -32.742
bonds (distance) P-C4' energy: -29.334
flat angles C4'-P-C4' energy: -32.222
flat angles P-C4'-P energy: -22.630
tors. eta vs tors. theta energy: -27.683
Dist. restrs. and SS energy: 1.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -452.352167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.352167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.629737 (E_RNA)
where:
Base-Base interactions energy: -304.296
where: short stacking energy: -112.208
Base-Backbone interact. energy: 0.703
local terms energy: -149.037267
where:
bonds (distance) C4'-P energy: -24.763
bonds (distance) P-C4' energy: -37.247
flat angles C4'-P-C4' energy: -31.553
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -31.963
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -428.825650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.825650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.661370 (E_RNA)
where:
Base-Base interactions energy: -286.697
where: short stacking energy: -110.689
Base-Backbone interact. energy: -0.163
local terms energy: -145.801231
where:
bonds (distance) C4'-P energy: -27.948
bonds (distance) P-C4' energy: -30.576
flat angles C4'-P-C4' energy: -35.540
flat angles P-C4'-P energy: -19.362
tors. eta vs tors. theta energy: -32.375
Dist. restrs. and SS energy: 3.836 (S_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: 10
Temperature: 1.300000
Total energy: -417.968070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.968070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.398970 (E_RNA)
where:
Base-Base interactions energy: -301.323
where: short stacking energy: -116.832
Base-Backbone interact. energy: -0.195
local terms energy: -116.881789
where:
bonds (distance) C4'-P energy: -22.847
bonds (distance) P-C4' energy: -30.206
flat angles C4'-P-C4' energy: -25.438
flat angles P-C4'-P energy: -9.638
tors. eta vs tors. theta energy: -28.753
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: 10, replica: 3
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -394.258645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.258645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.233728 (E_RNA)
where:
Base-Base interactions energy: -272.423
where: short stacking energy: -98.037
Base-Backbone interact. energy: -1.621
local terms energy: -121.190131
where:
bonds (distance) C4'-P energy: -30.430
bonds (distance) P-C4' energy: -32.876
flat angles C4'-P-C4' energy: -24.829
flat angles P-C4'-P energy: -12.290
tors. eta vs tors. theta energy: -20.765
Dist. restrs. and SS energy: 0.975 (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: 6
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -514.644548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.644548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.956249 (E_RNA)
where:
Base-Base interactions energy: -349.336
where: short stacking energy: -143.680
Base-Backbone interact. energy: -0.553
local terms energy: -165.066669
where:
bonds (distance) C4'-P energy: -38.944
bonds (distance) P-C4' energy: -33.273
flat angles C4'-P-C4' energy: -36.421
flat angles P-C4'-P energy: -21.039
tors. eta vs tors. theta energy: -35.390
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -506.392199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.392199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.209874 (E_RNA)
where:
Base-Base interactions energy: -355.072
where: short stacking energy: -136.422
Base-Backbone interact. energy: -0.654
local terms energy: -155.483666
where:
bonds (distance) C4'-P energy: -29.337
bonds (distance) P-C4' energy: -31.403
flat angles C4'-P-C4' energy: -36.667
flat angles P-C4'-P energy: -20.727
tors. eta vs tors. theta energy: -37.350
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: 3, replica: 5
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -498.663191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.663191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.278876 (E_RNA)
where:
Base-Base interactions energy: -346.022
where: short stacking energy: -138.787
Base-Backbone interact. energy: -1.484
local terms energy: -155.772804
where:
bonds (distance) C4'-P energy: -30.038
bonds (distance) P-C4' energy: -34.914
flat angles C4'-P-C4' energy: -34.589
flat angles P-C4'-P energy: -18.880
tors. eta vs tors. theta energy: -37.353
Dist. restrs. and SS energy: 4.616 (S_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: 11
Temperature: 1.050000
Total energy: -483.803393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.803393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.454087 (E_RNA)
where:
Base-Base interactions energy: -336.589
where: short stacking energy: -139.357
Base-Backbone interact. energy: -0.664
local terms energy: -151.200763
where:
bonds (distance) C4'-P energy: -30.892
bonds (distance) P-C4' energy: -32.197
flat angles C4'-P-C4' energy: -30.877
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -33.821
Dist. restrs. and SS energy: 4.651 (S_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: 11
Temperature: 1.100000
Total energy: -455.464561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.464561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.029689 (E_RNA)
where:
Base-Base interactions energy: -311.011
where: short stacking energy: -117.763
Base-Backbone interact. energy: 3.080
local terms energy: -148.098652
where:
bonds (distance) C4'-P energy: -30.892
bonds (distance) P-C4' energy: -32.812
flat angles C4'-P-C4' energy: -34.844
flat angles P-C4'-P energy: -17.139
tors. eta vs tors. theta energy: -32.413
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: 6, replica: 10
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -454.489274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.489274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.095194 (E_RNA)
where:
Base-Base interactions energy: -309.178
where: short stacking energy: -122.407
Base-Backbone interact. energy: -2.644
local terms energy: -143.273102
where:
bonds (distance) C4'-P energy: -32.852
bonds (distance) P-C4' energy: -25.065
flat angles C4'-P-C4' energy: -31.578
flat angles P-C4'-P energy: -18.658
tors. eta vs tors. theta energy: -35.120
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -429.110763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.110763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.253595 (E_RNA)
where:
Base-Base interactions energy: -310.796
where: short stacking energy: -119.726
Base-Backbone interact. energy: 0.915
local terms energy: -120.372539
where:
bonds (distance) C4'-P energy: -21.684
bonds (distance) P-C4' energy: -23.835
flat angles C4'-P-C4' energy: -25.824
flat angles P-C4'-P energy: -14.788
tors. eta vs tors. theta energy: -34.241
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -428.310745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.310745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.517365 (E_RNA)
where:
Base-Base interactions energy: -304.880
where: short stacking energy: -109.812
Base-Backbone interact. energy: 0.124
local terms energy: -123.760970
where:
bonds (distance) C4'-P energy: -27.711
bonds (distance) P-C4' energy: -23.437
flat angles C4'-P-C4' energy: -27.878
flat angles P-C4'-P energy: -14.994
tors. eta vs tors. theta energy: -29.741
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: 8
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -411.287889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.287889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.222727 (E_RNA)
where:
Base-Base interactions energy: -281.692
where: short stacking energy: -108.343
Base-Backbone interact. energy: -0.667
local terms energy: -130.863239
where:
bonds (distance) C4'-P energy: -20.930
bonds (distance) P-C4' energy: -32.277
flat angles C4'-P-C4' energy: -29.459
flat angles P-C4'-P energy: -17.408
tors. eta vs tors. theta energy: -30.789
Dist. restrs. and SS energy: 1.935 (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: 3
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -417.044644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.044644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.692097 (E_RNA)
where:
Base-Base interactions energy: -281.922
where: short stacking energy: -103.570
Base-Backbone interact. energy: 1.622
local terms energy: -137.391621
where:
bonds (distance) C4'-P energy: -29.351
bonds (distance) P-C4' energy: -30.677
flat angles C4'-P-C4' energy: -28.847
flat angles P-C4'-P energy: -21.077
tors. eta vs tors. theta energy: -27.439
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: 1, replica: 6
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -517.654519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.654519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.059518 (E_RNA)
where:
Base-Base interactions energy: -354.384
where: short stacking energy: -136.897
Base-Backbone interact. energy: -4.050
local terms energy: -159.625230
where:
bonds (distance) C4'-P energy: -27.743
bonds (distance) P-C4' energy: -35.960
flat angles C4'-P-C4' energy: -34.880
flat angles P-C4'-P energy: -24.992
tors. eta vs tors. theta energy: -36.051
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: 1
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -516.879703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.879703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.242319 (E_RNA)
where:
Base-Base interactions energy: -356.113
where: short stacking energy: -135.684
Base-Backbone interact. energy: -0.634
local terms energy: -164.495677
where:
bonds (distance) C4'-P energy: -30.044
bonds (distance) P-C4' energy: -33.402
flat angles C4'-P-C4' energy: -38.205
flat angles P-C4'-P energy: -21.439
tors. eta vs tors. theta energy: -41.405
Dist. restrs. and SS energy: 4.363 (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: 7
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -522.807849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.807849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.597208 (E_RNA)
where:
Base-Base interactions energy: -365.848
where: short stacking energy: -141.632
Base-Backbone interact. energy: -0.620
local terms energy: -162.129475
where:
bonds (distance) C4'-P energy: -31.213
bonds (distance) P-C4' energy: -30.935
flat angles C4'-P-C4' energy: -32.389
flat angles P-C4'-P energy: -26.086
tors. eta vs tors. theta energy: -41.506
Dist. restrs. and SS energy: 5.789 (S_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: 12
Temperature: 1.050000
Total energy: -495.757714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.757714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.216650 (E_RNA)
where:
Base-Base interactions energy: -344.136
where: short stacking energy: -142.658
Base-Backbone interact. energy: -0.408
local terms energy: -154.672264
where:
bonds (distance) C4'-P energy: -32.387
bonds (distance) P-C4' energy: -30.775
flat angles C4'-P-C4' energy: -32.660
flat angles P-C4'-P energy: -18.093
tors. eta vs tors. theta energy: -40.757
Dist. restrs. and SS energy: 3.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -498.653562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.653562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.020471 (E_RNA)
where:
Base-Base interactions energy: -334.844
where: short stacking energy: -131.147
Base-Backbone interact. energy: -1.240
local terms energy: -162.937193
where:
bonds (distance) C4'-P energy: -33.893
bonds (distance) P-C4' energy: -36.453
flat angles C4'-P-C4' energy: -34.791
flat angles P-C4'-P energy: -19.676
tors. eta vs tors. theta energy: -38.124
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: 6, replica: 4
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -451.646716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.646716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.934633 (E_RNA)
where:
Base-Base interactions energy: -318.654
where: short stacking energy: -125.460
Base-Backbone interact. energy: 0.097
local terms energy: -133.378062
where:
bonds (distance) C4'-P energy: -30.635
bonds (distance) P-C4' energy: -23.851
flat angles C4'-P-C4' energy: -30.327
flat angles P-C4'-P energy: -17.390
tors. eta vs tors. theta energy: -31.176
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: 7, replica: 9
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -449.187943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.187943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.456823 (E_RNA)
where:
Base-Base interactions energy: -329.153
where: short stacking energy: -126.945
Base-Backbone interact. energy: -1.054
local terms energy: -119.249095
where:
bonds (distance) C4'-P energy: -22.645
bonds (distance) P-C4' energy: -24.726
flat angles C4'-P-C4' energy: -31.716
flat angles P-C4'-P energy: -11.355
tors. eta vs tors. theta energy: -28.807
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: 2
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -388.122080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.122080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.143184 (E_RNA)
where:
Base-Base interactions energy: -278.476
where: short stacking energy: -103.356
Base-Backbone interact. energy: -0.382
local terms energy: -111.285043
where:
bonds (distance) C4'-P energy: -22.218
bonds (distance) P-C4' energy: -32.093
flat angles C4'-P-C4' energy: -25.449
flat angles P-C4'-P energy: -11.468
tors. eta vs tors. theta energy: -20.056
Dist. restrs. and SS energy: 2.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -437.868858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.868858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.465486 (E_RNA)
where:
Base-Base interactions energy: -293.783
where: short stacking energy: -116.188
Base-Backbone interact. energy: -1.426
local terms energy: -143.256002
where:
bonds (distance) C4'-P energy: -32.753
bonds (distance) P-C4' energy: -27.940
flat angles C4'-P-C4' energy: -31.146
flat angles P-C4'-P energy: -18.178
tors. eta vs tors. theta energy: -33.239
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: 8
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -356.810830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.810830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.593030 (E_RNA)
where:
Base-Base interactions energy: -229.736
where: short stacking energy: -106.147
Base-Backbone interact. energy: -0.930
local terms energy: -134.926714
where:
bonds (distance) C4'-P energy: -30.379
bonds (distance) P-C4' energy: -31.771
flat angles C4'-P-C4' energy: -33.372
flat angles P-C4'-P energy: -16.318
tors. eta vs tors. theta energy: -23.086
Dist. restrs. and SS energy: 8.782 (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: 13
Temperature: 0.900000
Total energy: -529.544877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.544877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.714745 (E_RNA)
where:
Base-Base interactions energy: -376.675
where: short stacking energy: -150.474
Base-Backbone interact. energy: -0.748
local terms energy: -152.291718
where:
bonds (distance) C4'-P energy: -31.567
bonds (distance) P-C4' energy: -29.818
flat angles C4'-P-C4' energy: -34.987
flat angles P-C4'-P energy: -14.588
tors. eta vs tors. theta energy: -41.332
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: 7
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -545.313469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.313469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.967922 (E_RNA)
where:
Base-Base interactions energy: -380.547
where: short stacking energy: -152.022
Base-Backbone interact. energy: -0.554
local terms energy: -169.866180
where:
bonds (distance) C4'-P energy: -28.958
bonds (distance) P-C4' energy: -35.065
flat angles C4'-P-C4' energy: -40.342
flat angles P-C4'-P energy: -29.129
tors. eta vs tors. theta energy: -36.371
Dist. restrs. and SS energy: 5.654 (S_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: 13
Temperature: 1.000000
Total energy: -513.201578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.201578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.937992 (E_RNA)
where:
Base-Base interactions energy: -350.360
where: short stacking energy: -137.627
Base-Backbone interact. energy: -0.721
local terms energy: -166.856452
where:
bonds (distance) C4'-P energy: -33.526
bonds (distance) P-C4' energy: -35.157
flat angles C4'-P-C4' energy: -32.315
flat angles P-C4'-P energy: -25.169
tors. eta vs tors. theta energy: -40.690
Dist. restrs. and SS energy: 4.736 (S_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: 13
Temperature: 1.050000
Total energy: -510.246621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.246621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.487958 (E_RNA)
where:
Base-Base interactions energy: -346.826
where: short stacking energy: -141.672
Base-Backbone interact. energy: -2.499
local terms energy: -161.163026
where:
bonds (distance) C4'-P energy: -27.930
bonds (distance) P-C4' energy: -31.155
flat angles C4'-P-C4' energy: -33.690
flat angles P-C4'-P energy: -25.338
tors. eta vs tors. theta energy: -43.049
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: 5
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -470.531597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.531597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.645731 (E_RNA)
where:
Base-Base interactions energy: -328.356
where: short stacking energy: -135.145
Base-Backbone interact. energy: -0.565
local terms energy: -144.724494
where:
bonds (distance) C4'-P energy: -27.945
bonds (distance) P-C4' energy: -30.109
flat angles C4'-P-C4' energy: -38.930
flat angles P-C4'-P energy: -13.496
tors. eta vs tors. theta energy: -34.244
Dist. restrs. and SS energy: 3.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -453.675387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.675387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.324985 (E_RNA)
where:
Base-Base interactions energy: -311.794
where: short stacking energy: -118.926
Base-Backbone interact. energy: -1.730
local terms energy: -140.800574
where:
bonds (distance) C4'-P energy: -27.998
bonds (distance) P-C4' energy: -26.442
flat angles C4'-P-C4' energy: -28.188
flat angles P-C4'-P energy: -28.664
tors. eta vs tors. theta energy: -29.509
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: 4
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -470.328921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.328921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.446468 (E_RNA)
where:
Base-Base interactions energy: -336.083
where: short stacking energy: -116.618
Base-Backbone interact. energy: 1.266
local terms energy: -135.629848
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -31.539
flat angles C4'-P-C4' energy: -28.701
flat angles P-C4'-P energy: -16.309
tors. eta vs tors. theta energy: -31.832
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -450.542345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.542345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.622320 (E_RNA)
where:
Base-Base interactions energy: -299.975
where: short stacking energy: -115.523
Base-Backbone interact. energy: -1.204
local terms energy: -150.443629
where:
bonds (distance) C4'-P energy: -33.457
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -34.522
flat angles P-C4'-P energy: -20.881
tors. eta vs tors. theta energy: -32.667
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: 9, replica: 2
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -384.757362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.757362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.396525 (E_RNA)
where:
Base-Base interactions energy: -256.887
where: short stacking energy: -103.167
Base-Backbone interact. energy: -0.670
local terms energy: -130.839969
where:
bonds (distance) C4'-P energy: -28.399
bonds (distance) P-C4' energy: -32.594
flat angles C4'-P-C4' energy: -28.690
flat angles P-C4'-P energy: -17.461
tors. eta vs tors. theta energy: -23.696
Dist. restrs. and SS energy: 3.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -358.973218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.973218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.979243 (E_RNA)
where:
Base-Base interactions energy: -236.988
where: short stacking energy: -100.771
Base-Backbone interact. energy: -0.957
local terms energy: -126.033587
where:
bonds (distance) C4'-P energy: -29.162
bonds (distance) P-C4' energy: -28.042
flat angles C4'-P-C4' energy: -33.758
flat angles P-C4'-P energy: -15.722
tors. eta vs tors. theta energy: -19.349
Dist. restrs. and SS energy: 5.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -520.981333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.981333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.060700 (E_RNA)
where:
Base-Base interactions energy: -358.303
where: short stacking energy: -148.709
Base-Backbone interact. energy: -0.723
local terms energy: -169.034501
where:
bonds (distance) C4'-P energy: -31.989
bonds (distance) P-C4' energy: -35.454
flat angles C4'-P-C4' energy: -37.465
flat angles P-C4'-P energy: -25.030
tors. eta vs tors. theta energy: -39.097
Dist. restrs. and SS energy: 7.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -503.693856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.693856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.859282 (E_RNA)
where:
Base-Base interactions energy: -348.684
where: short stacking energy: -134.773
Base-Backbone interact. energy: -1.034
local terms energy: -154.141282
where:
bonds (distance) C4'-P energy: -32.478
bonds (distance) P-C4' energy: -35.198
flat angles C4'-P-C4' energy: -31.254
flat angles P-C4'-P energy: -19.672
tors. eta vs tors. theta energy: -35.539
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -505.338489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.338489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.010218 (E_RNA)
where:
Base-Base interactions energy: -352.735
where: short stacking energy: -143.188
Base-Backbone interact. energy: 5.283
local terms energy: -161.558229
where:
bonds (distance) C4'-P energy: -35.231
bonds (distance) P-C4' energy: -30.398
flat angles C4'-P-C4' energy: -38.761
flat angles P-C4'-P energy: -19.378
tors. eta vs tors. theta energy: -37.790
Dist. restrs. and SS energy: 3.672 (S_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: 14
Temperature: 1.050000
Total energy: -513.891436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.891436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.736421 (E_RNA)
where:
Base-Base interactions energy: -358.888
where: short stacking energy: -149.237
Base-Backbone interact. energy: 0.587
local terms energy: -156.435430
where:
bonds (distance) C4'-P energy: -31.246
bonds (distance) P-C4' energy: -26.836
flat angles C4'-P-C4' energy: -38.181
flat angles P-C4'-P energy: -19.603
tors. eta vs tors. theta energy: -40.569
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -471.973242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.973242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.364107 (E_RNA)
where:
Base-Base interactions energy: -325.503
where: short stacking energy: -130.172
Base-Backbone interact. energy: -0.612
local terms energy: -150.249859
where:
bonds (distance) C4'-P energy: -32.263
bonds (distance) P-C4' energy: -30.409
flat angles C4'-P-C4' energy: -31.119
flat angles P-C4'-P energy: -25.226
tors. eta vs tors. theta energy: -31.232
Dist. restrs. and SS energy: 4.391 (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: 9
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -455.671258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.671258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.192956 (E_RNA)
where:
Base-Base interactions energy: -315.354
where: short stacking energy: -127.648
Base-Backbone interact. energy: -1.465
local terms energy: -139.373920
where:
bonds (distance) C4'-P energy: -32.327
bonds (distance) P-C4' energy: -27.189
flat angles C4'-P-C4' energy: -30.004
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -30.813
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: 4
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -461.297294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.297294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.760706 (E_RNA)
where:
Base-Base interactions energy: -316.610
where: short stacking energy: -124.139
Base-Backbone interact. energy: -0.791
local terms energy: -144.360001
where:
bonds (distance) C4'-P energy: -34.550
bonds (distance) P-C4' energy: -25.499
flat angles C4'-P-C4' energy: -32.134
flat angles P-C4'-P energy: -15.894
tors. eta vs tors. theta energy: -36.282
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -446.060848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.060848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.588814 (E_RNA)
where:
Base-Base interactions energy: -306.132
where: short stacking energy: -118.881
Base-Backbone interact. energy: -0.578
local terms energy: -139.878368
where:
bonds (distance) C4'-P energy: -24.732
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -31.418
flat angles P-C4'-P energy: -23.401
tors. eta vs tors. theta energy: -32.339
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: 2
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -370.938893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.938893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.425608 (E_RNA)
where:
Base-Base interactions energy: -268.938
where: short stacking energy: -118.992
Base-Backbone interact. energy: 1.090
local terms energy: -104.577592
where:
bonds (distance) C4'-P energy: -21.904
bonds (distance) P-C4' energy: -12.419
flat angles C4'-P-C4' energy: -32.316
flat angles P-C4'-P energy: -12.318
tors. eta vs tors. theta energy: -25.621
Dist. restrs. and SS energy: 1.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -350.688505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.688505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.988203 (E_RNA)
where:
Base-Base interactions energy: -236.545
where: short stacking energy: -88.719
Base-Backbone interact. energy: 3.757
local terms energy: -123.200205
where:
bonds (distance) C4'-P energy: -30.558
bonds (distance) P-C4' energy: -30.284
flat angles C4'-P-C4' energy: -25.746
flat angles P-C4'-P energy: -16.337
tors. eta vs tors. theta energy: -20.275
Dist. restrs. and SS energy: 5.300 (S_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: -527.409942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.409942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.171150 (E_RNA)
where:
Base-Base interactions energy: -370.842
where: short stacking energy: -155.056
Base-Backbone interact. energy: -1.108
local terms energy: -162.220539
where:
bonds (distance) C4'-P energy: -35.081
bonds (distance) P-C4' energy: -28.718
flat angles C4'-P-C4' energy: -34.419
flat angles P-C4'-P energy: -24.503
tors. eta vs tors. theta energy: -39.498
Dist. restrs. and SS energy: 6.761 (S_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: 15
Temperature: 0.950000
Total energy: -527.332654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.332654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.527712 (E_RNA)
where:
Base-Base interactions energy: -372.511
where: short stacking energy: -156.948
Base-Backbone interact. energy: 0.028
local terms energy: -159.044502
where:
bonds (distance) C4'-P energy: -27.558
bonds (distance) P-C4' energy: -35.581
flat angles C4'-P-C4' energy: -34.959
flat angles P-C4'-P energy: -17.693
tors. eta vs tors. theta energy: -43.253
Dist. restrs. and SS energy: 4.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -507.767763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.767763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.149314 (E_RNA)
where:
Base-Base interactions energy: -352.998
where: short stacking energy: -139.042
Base-Backbone interact. energy: -2.465
local terms energy: -152.685635
where:
bonds (distance) C4'-P energy: -29.757
bonds (distance) P-C4' energy: -35.333
flat angles C4'-P-C4' energy: -34.934
flat angles P-C4'-P energy: -14.173
tors. eta vs tors. theta energy: -38.489
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: 15
Temperature: 1.050000
Total energy: -514.178610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.178610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.754218 (E_RNA)
where:
Base-Base interactions energy: -355.596
where: short stacking energy: -148.026
Base-Backbone interact. energy: -0.650
local terms energy: -158.508168
where:
bonds (distance) C4'-P energy: -25.115
bonds (distance) P-C4' energy: -31.354
flat angles C4'-P-C4' energy: -37.125
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -40.565
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: 5
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -472.602711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.602711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.058910 (E_RNA)
where:
Base-Base interactions energy: -324.342
where: short stacking energy: -134.400
Base-Backbone interact. energy: -0.386
local terms energy: -151.330935
where:
bonds (distance) C4'-P energy: -34.065
bonds (distance) P-C4' energy: -26.719
flat angles C4'-P-C4' energy: -34.085
flat angles P-C4'-P energy: -17.362
tors. eta vs tors. theta energy: -39.099
Dist. restrs. and SS energy: 3.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -471.157640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.157640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.318538 (E_RNA)
where:
Base-Base interactions energy: -334.739
where: short stacking energy: -126.692
Base-Backbone interact. energy: -1.209
local terms energy: -136.369949
where:
bonds (distance) C4'-P energy: -27.933
bonds (distance) P-C4' energy: -28.846
flat angles C4'-P-C4' energy: -28.195
flat angles P-C4'-P energy: -18.364
tors. eta vs tors. theta energy: -33.032
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: 7, replica: 9
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -442.590729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.590729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.129861 (E_RNA)
where:
Base-Base interactions energy: -302.029
where: short stacking energy: -113.122
Base-Backbone interact. energy: -0.060
local terms energy: -141.040690
where:
bonds (distance) C4'-P energy: -22.968
bonds (distance) P-C4' energy: -28.738
flat angles C4'-P-C4' energy: -35.534
flat angles P-C4'-P energy: -24.518
tors. eta vs tors. theta energy: -29.283
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -452.452236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.452236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.277678 (E_RNA)
where:
Base-Base interactions energy: -303.759
where: short stacking energy: -122.634
Base-Backbone interact. energy: -0.800
local terms energy: -148.718385
where:
bonds (distance) C4'-P energy: -31.906
bonds (distance) P-C4' energy: -28.084
flat angles C4'-P-C4' energy: -29.814
flat angles P-C4'-P energy: -23.357
tors. eta vs tors. theta energy: -35.558
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -430.552308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.552308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.069187 (E_RNA)
where:
Base-Base interactions energy: -298.426
where: short stacking energy: -127.641
Base-Backbone interact. energy: -0.503
local terms energy: -132.139774
where:
bonds (distance) C4'-P energy: -27.978
bonds (distance) P-C4' energy: -23.267
flat angles C4'-P-C4' energy: -28.560
flat angles P-C4'-P energy: -22.678
tors. eta vs tors. theta energy: -29.657
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: 8
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -379.178346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.178346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.129894 (E_RNA)
where:
Base-Base interactions energy: -275.650
where: short stacking energy: -107.974
Base-Backbone interact. energy: 0.311
local terms energy: -108.790218
where:
bonds (distance) C4'-P energy: -20.414
bonds (distance) P-C4' energy: -24.835
flat angles C4'-P-C4' energy: -23.761
flat angles P-C4'-P energy: -14.627
tors. eta vs tors. theta energy: -25.153
Dist. restrs. and SS energy: 4.952 (S_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: -542.816176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.816176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.562417 (E_RNA)
where:
Base-Base interactions energy: -382.133
where: short stacking energy: -152.166
Base-Backbone interact. energy: -0.581
local terms energy: -166.849210
where:
bonds (distance) C4'-P energy: -34.804
bonds (distance) P-C4' energy: -30.796
flat angles C4'-P-C4' energy: -35.809
flat angles P-C4'-P energy: -28.662
tors. eta vs tors. theta energy: -36.779
Dist. restrs. and SS energy: 6.746 (S_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: 16
Temperature: 0.950000
Total energy: -525.686108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.686108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.337003 (E_RNA)
where:
Base-Base interactions energy: -364.006
where: short stacking energy: -140.263
Base-Backbone interact. energy: -0.603
local terms energy: -165.727151
where:
bonds (distance) C4'-P energy: -33.597
bonds (distance) P-C4' energy: -33.546
flat angles C4'-P-C4' energy: -34.222
flat angles P-C4'-P energy: -20.598
tors. eta vs tors. theta energy: -43.765
Dist. restrs. and SS energy: 4.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -528.728688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.728688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.807739 (E_RNA)
where:
Base-Base interactions energy: -360.945
where: short stacking energy: -152.121
Base-Backbone interact. energy: -1.180
local terms energy: -166.682760
where:
bonds (distance) C4'-P energy: -32.869
bonds (distance) P-C4' energy: -30.485
flat angles C4'-P-C4' energy: -36.411
flat angles P-C4'-P energy: -20.473
tors. eta vs tors. theta energy: -46.445
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -496.552038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.552038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.682404 (E_RNA)
where:
Base-Base interactions energy: -336.505
where: short stacking energy: -127.149
Base-Backbone interact. energy: -1.224
local terms energy: -158.953159
where:
bonds (distance) C4'-P energy: -35.143
bonds (distance) P-C4' energy: -34.268
flat angles C4'-P-C4' energy: -37.260
flat angles P-C4'-P energy: -18.552
tors. eta vs tors. theta energy: -33.731
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -497.354346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.354346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.876261 (E_RNA)
where:
Base-Base interactions energy: -343.728
where: short stacking energy: -136.562
Base-Backbone interact. energy: -0.360
local terms energy: -156.787743
where:
bonds (distance) C4'-P energy: -36.489
bonds (distance) P-C4' energy: -29.000
flat angles C4'-P-C4' energy: -34.355
flat angles P-C4'-P energy: -14.503
tors. eta vs tors. theta energy: -42.441
Dist. restrs. and SS energy: 3.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -473.033635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.033635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.381816 (E_RNA)
where:
Base-Base interactions energy: -327.510
where: short stacking energy: -141.144
Base-Backbone interact. energy: -0.354
local terms energy: -145.517610
where:
bonds (distance) C4'-P energy: -29.965
bonds (distance) P-C4' energy: -30.924
flat angles C4'-P-C4' energy: -34.951
flat angles P-C4'-P energy: -15.761
tors. eta vs tors. theta energy: -33.917
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: 9
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -462.633238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.633238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.103355 (E_RNA)
where:
Base-Base interactions energy: -326.738
where: short stacking energy: -130.513
Base-Backbone interact. energy: 0.138
local terms energy: -136.503290
where:
bonds (distance) C4'-P energy: -30.835
bonds (distance) P-C4' energy: -26.147
flat angles C4'-P-C4' energy: -23.168
flat angles P-C4'-P energy: -21.168
tors. eta vs tors. theta energy: -35.186
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: 8, replica: 3
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -442.681735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.681735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.865703 (E_RNA)
where:
Base-Base interactions energy: -315.718
where: short stacking energy: -118.345
Base-Backbone interact. energy: -0.112
local terms energy: -127.035518
where:
bonds (distance) C4'-P energy: -21.967
bonds (distance) P-C4' energy: -28.750
flat angles C4'-P-C4' energy: -24.022
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -32.530
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -417.051811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.051811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.644240 (E_RNA)
where:
Base-Base interactions energy: -278.827
where: short stacking energy: -113.147
Base-Backbone interact. energy: -1.981
local terms energy: -137.836129
where:
bonds (distance) C4'-P energy: -26.383
bonds (distance) P-C4' energy: -28.920
flat angles C4'-P-C4' energy: -26.822
flat angles P-C4'-P energy: -21.136
tors. eta vs tors. theta energy: -34.576
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -381.635685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.635685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.486132 (E_RNA)
where:
Base-Base interactions energy: -266.919
where: short stacking energy: -109.600
Base-Backbone interact. energy: -1.894
local terms energy: -118.672364
where:
bonds (distance) C4'-P energy: -25.653
bonds (distance) P-C4' energy: -22.048
flat angles C4'-P-C4' energy: -18.608
flat angles P-C4'-P energy: -19.534
tors. eta vs tors. theta energy: -32.829
Dist. restrs. and SS energy: 5.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -538.078977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.078977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.754149 (E_RNA)
where:
Base-Base interactions energy: -384.815
where: short stacking energy: -156.691
Base-Backbone interact. energy: -1.624
local terms energy: -158.315453
where:
bonds (distance) C4'-P energy: -31.994
bonds (distance) P-C4' energy: -34.059
flat angles C4'-P-C4' energy: -35.278
flat angles P-C4'-P energy: -16.052
tors. eta vs tors. theta energy: -40.932
Dist. restrs. and SS energy: 6.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -517.751071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.751071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.675881 (E_RNA)
where:
Base-Base interactions energy: -358.783
where: short stacking energy: -139.471
Base-Backbone interact. energy: -0.945
local terms energy: -161.947777
where:
bonds (distance) C4'-P energy: -24.668
bonds (distance) P-C4' energy: -32.943
flat angles C4'-P-C4' energy: -36.838
flat angles P-C4'-P energy: -24.910
tors. eta vs tors. theta energy: -42.589
Dist. restrs. and SS energy: 3.925 (S_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: 17
Temperature: 1.000000
Total energy: -513.591256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.591256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.038391 (E_RNA)
where:
Base-Base interactions energy: -352.522
where: short stacking energy: -150.019
Base-Backbone interact. energy: -0.948
local terms energy: -160.568637
where:
bonds (distance) C4'-P energy: -31.179
bonds (distance) P-C4' energy: -35.311
flat angles C4'-P-C4' energy: -35.042
flat angles P-C4'-P energy: -16.608
tors. eta vs tors. theta energy: -42.428
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: 4, replica: 5
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -500.931560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.931560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.274311 (E_RNA)
where:
Base-Base interactions energy: -350.120
where: short stacking energy: -136.694
Base-Backbone interact. energy: -1.842
local terms energy: -153.311739
where:
bonds (distance) C4'-P energy: -30.069
bonds (distance) P-C4' energy: -31.377
flat angles C4'-P-C4' energy: -29.690
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -38.345
Dist. restrs. and SS energy: 4.343 (S_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: 17
Temperature: 1.100000
Total energy: -469.803958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.803958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.999340 (E_RNA)
where:
Base-Base interactions energy: -327.093
where: short stacking energy: -133.488
Base-Backbone interact. energy: -1.236
local terms energy: -141.670468
where:
bonds (distance) C4'-P energy: -25.396
bonds (distance) P-C4' energy: -32.257
flat angles C4'-P-C4' energy: -28.787
flat angles P-C4'-P energy: -21.996
tors. eta vs tors. theta energy: -33.234
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: 9
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -485.221416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.221416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.434614 (E_RNA)
where:
Base-Base interactions energy: -338.065
where: short stacking energy: -143.029
Base-Backbone interact. energy: 0.187
local terms energy: -147.556704
where:
bonds (distance) C4'-P energy: -30.933
bonds (distance) P-C4' energy: -27.908
flat angles C4'-P-C4' energy: -32.419
flat angles P-C4'-P energy: -17.266
tors. eta vs tors. theta energy: -39.031
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: 4
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -450.349058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.349058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.905735 (E_RNA)
where:
Base-Base interactions energy: -304.413
where: short stacking energy: -118.797
Base-Backbone interact. energy: -0.912
local terms energy: -145.579921
where:
bonds (distance) C4'-P energy: -30.956
bonds (distance) P-C4' energy: -31.698
flat angles C4'-P-C4' energy: -26.200
flat angles P-C4'-P energy: -21.667
tors. eta vs tors. theta energy: -35.059
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -461.122207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.122207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.634429 (E_RNA)
where:
Base-Base interactions energy: -315.322
where: short stacking energy: -131.253
Base-Backbone interact. energy: -1.354
local terms energy: -144.958257
where:
bonds (distance) C4'-P energy: -31.489
bonds (distance) P-C4' energy: -26.521
flat angles C4'-P-C4' energy: -32.927
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -34.517
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: 2
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -422.517013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.517013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.808452 (E_RNA)
where:
Base-Base interactions energy: -299.511
where: short stacking energy: -122.120
Base-Backbone interact. energy: -0.475
local terms energy: -122.822567
where:
bonds (distance) C4'-P energy: -24.809
bonds (distance) P-C4' energy: -21.985
flat angles C4'-P-C4' energy: -21.263
flat angles P-C4'-P energy: -24.671
tors. eta vs tors. theta energy: -30.095
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: 10, replica: 8
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -390.253660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.253660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.026693 (E_RNA)
where:
Base-Base interactions energy: -274.744
where: short stacking energy: -107.331
Base-Backbone interact. energy: -0.762
local terms energy: -115.521349
where:
bonds (distance) C4'-P energy: -22.666
bonds (distance) P-C4' energy: -28.595
flat angles C4'-P-C4' energy: -19.892
flat angles P-C4'-P energy: -16.628
tors. eta vs tors. theta energy: -27.741
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: 1, replica: 7
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -533.668808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.668808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.437704 (E_RNA)
where:
Base-Base interactions energy: -381.602
where: short stacking energy: -143.146
Base-Backbone interact. energy: -1.495
local terms energy: -156.340519
where:
bonds (distance) C4'-P energy: -34.643
bonds (distance) P-C4' energy: -30.182
flat angles C4'-P-C4' energy: -34.498
flat angles P-C4'-P energy: -17.392
tors. eta vs tors. theta energy: -39.626
Dist. restrs. and SS energy: 5.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -513.095754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.095754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.740909 (E_RNA)
where:
Base-Base interactions energy: -359.567
where: short stacking energy: -141.847
Base-Backbone interact. energy: -0.373
local terms energy: -157.800722
where:
bonds (distance) C4'-P energy: -30.204
bonds (distance) P-C4' energy: -31.397
flat angles C4'-P-C4' energy: -31.713
flat angles P-C4'-P energy: -22.810
tors. eta vs tors. theta energy: -41.676
Dist. restrs. and SS energy: 4.645 (S_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: 18
Temperature: 1.000000
Total energy: -492.146257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.146257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.482436 (E_RNA)
where:
Base-Base interactions energy: -348.355
where: short stacking energy: -127.442
Base-Backbone interact. energy: 0.564
local terms energy: -146.692312
where:
bonds (distance) C4'-P energy: -31.657
bonds (distance) P-C4' energy: -25.664
flat angles C4'-P-C4' energy: -30.244
flat angles P-C4'-P energy: -20.508
tors. eta vs tors. theta energy: -38.619
Dist. restrs. and SS energy: 2.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -495.431227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.431227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.873830 (E_RNA)
where:
Base-Base interactions energy: -336.410
where: short stacking energy: -131.589
Base-Backbone interact. energy: -1.238
local terms energy: -158.225997
where:
bonds (distance) C4'-P energy: -34.835
bonds (distance) P-C4' energy: -31.754
flat angles C4'-P-C4' energy: -36.388
flat angles P-C4'-P energy: -19.408
tors. eta vs tors. theta energy: -35.841
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: 5, replica: 9
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -489.047238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.047238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.318544 (E_RNA)
where:
Base-Base interactions energy: -340.961
where: short stacking energy: -135.487
Base-Backbone interact. energy: 1.244
local terms energy: -149.601242
where:
bonds (distance) C4'-P energy: -24.896
bonds (distance) P-C4' energy: -31.248
flat angles C4'-P-C4' energy: -29.778
flat angles P-C4'-P energy: -21.873
tors. eta vs tors. theta energy: -41.805
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -474.162738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.162738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.358390 (E_RNA)
where:
Base-Base interactions energy: -344.367
where: short stacking energy: -127.275
Base-Backbone interact. energy: -0.750
local terms energy: -129.242181
where:
bonds (distance) C4'-P energy: -19.984
bonds (distance) P-C4' energy: -28.260
flat angles C4'-P-C4' energy: -28.661
flat angles P-C4'-P energy: -21.571
tors. eta vs tors. theta energy: -30.766
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: 3
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -437.507328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.507328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.917851 (E_RNA)
where:
Base-Base interactions energy: -293.289
where: short stacking energy: -118.196
Base-Backbone interact. energy: -0.555
local terms energy: -144.073046
where:
bonds (distance) C4'-P energy: -31.233
bonds (distance) P-C4' energy: -34.235
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -23.003
tors. eta vs tors. theta energy: -27.610
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: 4
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -457.454447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.454447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.672746 (E_RNA)
where:
Base-Base interactions energy: -314.961
where: short stacking energy: -110.955
Base-Backbone interact. energy: -1.694
local terms energy: -141.018493
where:
bonds (distance) C4'-P energy: -31.082
bonds (distance) P-C4' energy: -35.141
flat angles C4'-P-C4' energy: -25.683
flat angles P-C4'-P energy: -17.104
tors. eta vs tors. theta energy: -32.008
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: 9, replica: 8
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -423.720251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.720251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.793568 (E_RNA)
where:
Base-Base interactions energy: -299.880
where: short stacking energy: -108.945
Base-Backbone interact. energy: -1.250
local terms energy: -122.663613
where:
bonds (distance) C4'-P energy: -29.619
bonds (distance) P-C4' energy: -22.449
flat angles C4'-P-C4' energy: -31.309
flat angles P-C4'-P energy: -13.788
tors. eta vs tors. theta energy: -25.498
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -395.934858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.934858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.324333 (E_RNA)
where:
Base-Base interactions energy: -272.268
where: short stacking energy: -104.762
Base-Backbone interact. energy: 0.440
local terms energy: -124.496794
where:
bonds (distance) C4'-P energy: -25.642
bonds (distance) P-C4' energy: -31.056
flat angles C4'-P-C4' energy: -24.402
flat angles P-C4'-P energy: -17.983
tors. eta vs tors. theta energy: -25.414
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: 1, replica: 7
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -529.493688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.493688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.191287 (E_RNA)
where:
Base-Base interactions energy: -380.209
where: short stacking energy: -156.085
Base-Backbone interact. energy: -0.924
local terms energy: -155.058527
where:
bonds (distance) C4'-P energy: -28.719
bonds (distance) P-C4' energy: -35.887
flat angles C4'-P-C4' energy: -32.670
flat angles P-C4'-P energy: -17.721
tors. eta vs tors. theta energy: -40.061
Dist. restrs. and SS energy: 6.698 (S_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: 19
Temperature: 0.950000
Total energy: -528.623311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.623311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.862041 (E_RNA)
where:
Base-Base interactions energy: -373.468
where: short stacking energy: -150.711
Base-Backbone interact. energy: 4.297
local terms energy: -164.691284
where:
bonds (distance) C4'-P energy: -37.268
bonds (distance) P-C4' energy: -36.826
flat angles C4'-P-C4' energy: -32.331
flat angles P-C4'-P energy: -11.522
tors. eta vs tors. theta energy: -46.745
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: 3, replica: 5
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -505.361588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.361588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.656649 (E_RNA)
where:
Base-Base interactions energy: -344.210
where: short stacking energy: -144.498
Base-Backbone interact. energy: -1.082
local terms energy: -164.363960
where:
bonds (distance) C4'-P energy: -33.462
bonds (distance) P-C4' energy: -33.781
flat angles C4'-P-C4' energy: -37.303
flat angles P-C4'-P energy: -21.300
tors. eta vs tors. theta energy: -38.519
Dist. restrs. and SS energy: 4.295 (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: 9
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -509.270965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.270965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.483291 (E_RNA)
where:
Base-Base interactions energy: -349.094
where: short stacking energy: -129.056
Base-Backbone interact. energy: -1.096
local terms energy: -159.293309
where:
bonds (distance) C4'-P energy: -28.559
bonds (distance) P-C4' energy: -28.497
flat angles C4'-P-C4' energy: -40.553
flat angles P-C4'-P energy: -24.523
tors. eta vs tors. theta energy: -37.162
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: 10
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -489.623155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.623155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.936664 (E_RNA)
where:
Base-Base interactions energy: -343.517
where: short stacking energy: -126.848
Base-Backbone interact. energy: -0.802
local terms energy: -145.618251
where:
bonds (distance) C4'-P energy: -31.838
bonds (distance) P-C4' energy: -30.066
flat angles C4'-P-C4' energy: -28.483
flat angles P-C4'-P energy: -20.198
tors. eta vs tors. theta energy: -35.033
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -453.841402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.841402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.049972 (E_RNA)
where:
Base-Base interactions energy: -313.303
where: short stacking energy: -123.085
Base-Backbone interact. energy: -1.008
local terms energy: -139.738867
where:
bonds (distance) C4'-P energy: -26.508
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -29.985
flat angles P-C4'-P energy: -18.141
tors. eta vs tors. theta energy: -36.267
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -441.952578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.952578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.627866 (E_RNA)
where:
Base-Base interactions energy: -318.717
where: short stacking energy: -119.245
Base-Backbone interact. energy: -0.452
local terms energy: -123.459359
where:
bonds (distance) C4'-P energy: -30.575
bonds (distance) P-C4' energy: -25.616
flat angles C4'-P-C4' energy: -28.598
flat angles P-C4'-P energy: -14.104
tors. eta vs tors. theta energy: -24.566
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -439.411393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.411393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.776648 (E_RNA)
where:
Base-Base interactions energy: -317.558
where: short stacking energy: -127.694
Base-Backbone interact. energy: 0.067
local terms energy: -122.285164
where:
bonds (distance) C4'-P energy: -25.067
bonds (distance) P-C4' energy: -26.025
flat angles C4'-P-C4' energy: -32.821
flat angles P-C4'-P energy: -12.976
tors. eta vs tors. theta energy: -25.397
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -420.893406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.893406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.195790 (E_RNA)
where:
Base-Base interactions energy: -292.950
where: short stacking energy: -114.459
Base-Backbone interact. energy: -0.661
local terms energy: -127.584443
where:
bonds (distance) C4'-P energy: -27.973
bonds (distance) P-C4' energy: -28.290
flat angles C4'-P-C4' energy: -28.920
flat angles P-C4'-P energy: -20.433
tors. eta vs tors. theta energy: -21.969
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -403.463229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.463229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.708867 (E_RNA)
where:
Base-Base interactions energy: -281.844
where: short stacking energy: -117.223
Base-Backbone interact. energy: -1.300
local terms energy: -124.564753
where:
bonds (distance) C4'-P energy: -24.729
bonds (distance) P-C4' energy: -27.078
flat angles C4'-P-C4' energy: -29.337
flat angles P-C4'-P energy: -14.862
tors. eta vs tors. theta energy: -28.559
Dist. restrs. and SS energy: 4.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -547.310618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.310618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.383520 (E_RNA)
where:
Base-Base interactions energy: -376.102
where: short stacking energy: -149.811
Base-Backbone interact. energy: -1.146
local terms energy: -176.136064
where:
bonds (distance) C4'-P energy: -34.741
bonds (distance) P-C4' energy: -34.605
flat angles C4'-P-C4' energy: -40.313
flat angles P-C4'-P energy: -30.147
tors. eta vs tors. theta energy: -36.330
Dist. restrs. and SS energy: 6.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -506.250196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.250196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.866911 (E_RNA)
where:
Base-Base interactions energy: -356.362
where: short stacking energy: -142.782
Base-Backbone interact. energy: 1.387
local terms energy: -153.891298
where:
bonds (distance) C4'-P energy: -28.553
bonds (distance) P-C4' energy: -35.938
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -20.839
tors. eta vs tors. theta energy: -38.259
Dist. restrs. and SS energy: 2.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -505.464296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.464296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.720693 (E_RNA)
where:
Base-Base interactions energy: -356.904
where: short stacking energy: -150.492
Base-Backbone interact. energy: 1.340
local terms energy: -150.157394
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -33.825
flat angles C4'-P-C4' energy: -30.205
flat angles P-C4'-P energy: -19.969
tors. eta vs tors. theta energy: -40.287
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -495.716336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.716336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.299416 (E_RNA)
where:
Base-Base interactions energy: -344.310
where: short stacking energy: -139.995
Base-Backbone interact. energy: -0.177
local terms energy: -154.811963
where:
bonds (distance) C4'-P energy: -36.020
bonds (distance) P-C4' energy: -29.490
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -18.455
tors. eta vs tors. theta energy: -40.202
Dist. restrs. and SS energy: 3.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -497.776951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.776951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.028322 (E_RNA)
where:
Base-Base interactions energy: -346.040
where: short stacking energy: -128.961
Base-Backbone interact. energy: -1.387
local terms energy: -150.600926
where:
bonds (distance) C4'-P energy: -31.013
bonds (distance) P-C4' energy: -28.915
flat angles C4'-P-C4' energy: -30.158
flat angles P-C4'-P energy: -20.612
tors. eta vs tors. theta energy: -39.903
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: 3
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -462.250564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.250564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.464970 (E_RNA)
where:
Base-Base interactions energy: -319.382
where: short stacking energy: -120.220
Base-Backbone interact. energy: -0.673
local terms energy: -142.410067
where:
bonds (distance) C4'-P energy: -30.250
bonds (distance) P-C4' energy: -32.869
flat angles C4'-P-C4' energy: -24.701
flat angles P-C4'-P energy: -18.217
tors. eta vs tors. theta energy: -36.374
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: 4
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -449.571403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.571403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.868391 (E_RNA)
where:
Base-Base interactions energy: -314.959
where: short stacking energy: -124.896
Base-Backbone interact. energy: -1.287
local terms energy: -133.622825
where:
bonds (distance) C4'-P energy: -22.380
bonds (distance) P-C4' energy: -34.033
flat angles C4'-P-C4' energy: -34.722
flat angles P-C4'-P energy: -11.982
tors. eta vs tors. theta energy: -30.506
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -421.826707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.826707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.362327 (E_RNA)
where:
Base-Base interactions energy: -298.369
where: short stacking energy: -122.107
Base-Backbone interact. energy: -0.702
local terms energy: -123.291683
where:
bonds (distance) C4'-P energy: -21.320
bonds (distance) P-C4' energy: -26.453
flat angles C4'-P-C4' energy: -27.159
flat angles P-C4'-P energy: -16.684
tors. eta vs tors. theta energy: -31.676
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -423.875119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.875119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.439308 (E_RNA)
where:
Base-Base interactions energy: -293.941
where: short stacking energy: -93.815
Base-Backbone interact. energy: -0.514
local terms energy: -129.983495
where:
bonds (distance) C4'-P energy: -27.081
bonds (distance) P-C4' energy: -28.751
flat angles C4'-P-C4' energy: -25.082
flat angles P-C4'-P energy: -19.377
tors. eta vs tors. theta energy: -29.693
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -367.597110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.597110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.733118 (E_RNA)
where:
Base-Base interactions energy: -262.020
where: short stacking energy: -108.961
Base-Backbone interact. energy: -0.283
local terms energy: -108.430342
where:
bonds (distance) C4'-P energy: -24.317
bonds (distance) P-C4' energy: -23.315
flat angles C4'-P-C4' energy: -19.888
flat angles P-C4'-P energy: -17.617
tors. eta vs tors. theta energy: -23.292
Dist. restrs. and SS energy: 3.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -539.787620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.787620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.688621 (E_RNA)
where:
Base-Base interactions energy: -389.312
where: short stacking energy: -157.500
Base-Backbone interact. energy: 0.689
local terms energy: -157.066369
where:
bonds (distance) C4'-P energy: -26.807
bonds (distance) P-C4' energy: -35.686
flat angles C4'-P-C4' energy: -32.843
flat angles P-C4'-P energy: -20.928
tors. eta vs tors. theta energy: -40.802
Dist. restrs. and SS energy: 5.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -510.151872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.151872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.001598 (E_RNA)
where:
Base-Base interactions energy: -343.281
where: short stacking energy: -144.749
Base-Backbone interact. energy: -0.350
local terms energy: -169.370973
where:
bonds (distance) C4'-P energy: -31.828
bonds (distance) P-C4' energy: -32.212
flat angles C4'-P-C4' energy: -39.617
flat angles P-C4'-P energy: -24.670
tors. eta vs tors. theta energy: -41.043
Dist. restrs. and SS energy: 2.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -510.461162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.461162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.834460 (E_RNA)
where:
Base-Base interactions energy: -358.129
where: short stacking energy: -138.490
Base-Backbone interact. energy: 1.020
local terms energy: -153.725784
where:
bonds (distance) C4'-P energy: -32.382
bonds (distance) P-C4' energy: -29.289
flat angles C4'-P-C4' energy: -31.713
flat angles P-C4'-P energy: -22.827
tors. eta vs tors. theta energy: -37.515
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: 21
Temperature: 1.050000
Total energy: -515.807045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.807045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.966381 (E_RNA)
where:
Base-Base interactions energy: -354.425
where: short stacking energy: -148.926
Base-Backbone interact. energy: -0.862
local terms energy: -160.679143
where:
bonds (distance) C4'-P energy: -26.693
bonds (distance) P-C4' energy: -34.477
flat angles C4'-P-C4' energy: -29.380
flat angles P-C4'-P energy: -24.870
tors. eta vs tors. theta energy: -45.260
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: 5
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -464.959908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.959908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.685603 (E_RNA)
where:
Base-Base interactions energy: -321.171
where: short stacking energy: -127.997
Base-Backbone interact. energy: -0.509
local terms energy: -149.006094
where:
bonds (distance) C4'-P energy: -30.692
bonds (distance) P-C4' energy: -26.396
flat angles C4'-P-C4' energy: -38.339
flat angles P-C4'-P energy: -24.262
tors. eta vs tors. theta energy: -29.317
Dist. restrs. and SS energy: 5.726 (S_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: 21
Temperature: 1.150000
Total energy: -468.496317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.496317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.732248 (E_RNA)
where:
Base-Base interactions energy: -315.688
where: short stacking energy: -124.589
Base-Backbone interact. energy: -0.617
local terms energy: -152.427965
where:
bonds (distance) C4'-P energy: -29.162
bonds (distance) P-C4' energy: -35.974
flat angles C4'-P-C4' energy: -31.742
flat angles P-C4'-P energy: -23.049
tors. eta vs tors. theta energy: -32.501
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: 3
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -442.875514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.875514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.263998 (E_RNA)
where:
Base-Base interactions energy: -307.025
where: short stacking energy: -108.977
Base-Backbone interact. energy: -1.845
local terms energy: -134.394123
where:
bonds (distance) C4'-P energy: -29.471
bonds (distance) P-C4' energy: -29.156
flat angles C4'-P-C4' energy: -27.590
flat angles P-C4'-P energy: -18.444
tors. eta vs tors. theta energy: -29.734
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -440.779584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.779584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.227397 (E_RNA)
where:
Base-Base interactions energy: -314.704
where: short stacking energy: -117.003
Base-Backbone interact. energy: -1.369
local terms energy: -125.154422
where:
bonds (distance) C4'-P energy: -21.030
bonds (distance) P-C4' energy: -23.263
flat angles C4'-P-C4' energy: -26.866
flat angles P-C4'-P energy: -23.524
tors. eta vs tors. theta energy: -30.471
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: 9, replica: 8
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -421.716016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.716016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.891268 (E_RNA)
where:
Base-Base interactions energy: -292.145
where: short stacking energy: -120.253
Base-Backbone interact. energy: -0.424
local terms energy: -129.322289
where:
bonds (distance) C4'-P energy: -31.651
bonds (distance) P-C4' energy: -35.025
flat angles C4'-P-C4' energy: -25.804
flat angles P-C4'-P energy: -12.462
tors. eta vs tors. theta energy: -24.380
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: 10, replica: 2
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -394.615844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.615844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.242817 (E_RNA)
where:
Base-Base interactions energy: -269.039
where: short stacking energy: -100.636
Base-Backbone interact. energy: 0.894
local terms energy: -127.097228
where:
bonds (distance) C4'-P energy: -29.993
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -28.659
flat angles P-C4'-P energy: -19.963
tors. eta vs tors. theta energy: -19.728
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: 1, replica: 7
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -546.057143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.057143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.103395 (E_RNA)
where:
Base-Base interactions energy: -383.777
where: short stacking energy: -153.537
Base-Backbone interact. energy: 0.361
local terms energy: -168.687765
where:
bonds (distance) C4'-P energy: -33.262
bonds (distance) P-C4' energy: -30.351
flat angles C4'-P-C4' energy: -39.777
flat angles P-C4'-P energy: -27.723
tors. eta vs tors. theta energy: -37.575
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: 2, replica: 1
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -524.198803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.198803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.514422 (E_RNA)
where:
Base-Base interactions energy: -358.827
where: short stacking energy: -148.715
Base-Backbone interact. energy: 3.864
local terms energy: -171.551354
where:
bonds (distance) C4'-P energy: -34.791
bonds (distance) P-C4' energy: -29.433
flat angles C4'-P-C4' energy: -36.629
flat angles P-C4'-P energy: -25.787
tors. eta vs tors. theta energy: -44.912
Dist. restrs. and SS energy: 2.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -507.597622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.597622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.955245 (E_RNA)
where:
Base-Base interactions energy: -348.850
where: short stacking energy: -146.150
Base-Backbone interact. energy: -0.371
local terms energy: -158.734847
where:
bonds (distance) C4'-P energy: -34.145
bonds (distance) P-C4' energy: -33.990
flat angles C4'-P-C4' energy: -31.223
flat angles P-C4'-P energy: -20.942
tors. eta vs tors. theta energy: -38.435
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: 9
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -505.855837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.855837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.141820 (E_RNA)
where:
Base-Base interactions energy: -347.026
where: short stacking energy: -143.648
Base-Backbone interact. energy: -1.107
local terms energy: -158.008777
where:
bonds (distance) C4'-P energy: -34.978
bonds (distance) P-C4' energy: -34.683
flat angles C4'-P-C4' energy: -31.242
flat angles P-C4'-P energy: -16.012
tors. eta vs tors. theta energy: -41.094
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -461.080892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.080892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.430799 (E_RNA)
where:
Base-Base interactions energy: -324.852
where: short stacking energy: -125.484
Base-Backbone interact. energy: -0.735
local terms energy: -135.843561
where:
bonds (distance) C4'-P energy: -24.728
bonds (distance) P-C4' energy: -33.803
flat angles C4'-P-C4' energy: -35.024
flat angles P-C4'-P energy: -15.286
tors. eta vs tors. theta energy: -27.003
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: 6, replica: 5
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -470.796967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.796967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.845789 (E_RNA)
where:
Base-Base interactions energy: -343.665
where: short stacking energy: -137.114
Base-Backbone interact. energy: -1.348
local terms energy: -128.832365
where:
bonds (distance) C4'-P energy: -32.905
bonds (distance) P-C4' energy: -26.625
flat angles C4'-P-C4' energy: -25.398
flat angles P-C4'-P energy: -7.244
tors. eta vs tors. theta energy: -36.662
Dist. restrs. and SS energy: 3.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -449.004129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.004129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.642148 (E_RNA)
where:
Base-Base interactions energy: -304.505
where: short stacking energy: -119.783
Base-Backbone interact. energy: 0.095
local terms energy: -145.232881
where:
bonds (distance) C4'-P energy: -31.444
bonds (distance) P-C4' energy: -29.082
flat angles C4'-P-C4' energy: -32.992
flat angles P-C4'-P energy: -21.492
tors. eta vs tors. theta energy: -30.223
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: 8, replica: 3
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -453.365786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.365786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.724966 (E_RNA)
where:
Base-Base interactions energy: -313.958
where: short stacking energy: -126.788
Base-Backbone interact. energy: 0.700
local terms energy: -140.467753
where:
bonds (distance) C4'-P energy: -15.022
bonds (distance) P-C4' energy: -29.055
flat angles C4'-P-C4' energy: -34.025
flat angles P-C4'-P energy: -25.050
tors. eta vs tors. theta energy: -37.316
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -413.114374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.114374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.526635 (E_RNA)
where:
Base-Base interactions energy: -287.771
where: short stacking energy: -109.326
Base-Backbone interact. energy: 2.430
local terms energy: -128.185025
where:
bonds (distance) C4'-P energy: -29.765
bonds (distance) P-C4' energy: -20.658
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -21.683
tors. eta vs tors. theta energy: -25.542
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -398.670813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.670813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.004748 (E_RNA)
where:
Base-Base interactions energy: -267.456
where: short stacking energy: -103.752
Base-Backbone interact. energy: -0.808
local terms energy: -130.741086
where:
bonds (distance) C4'-P energy: -30.312
bonds (distance) P-C4' energy: -25.499
flat angles C4'-P-C4' energy: -31.936
flat angles P-C4'-P energy: -15.714
tors. eta vs tors. theta energy: -27.279
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -543.801661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.801661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.353129 (E_RNA)
where:
Base-Base interactions energy: -382.322
where: short stacking energy: -150.792
Base-Backbone interact. energy: 0.314
local terms energy: -167.345473
where:
bonds (distance) C4'-P energy: -27.677
bonds (distance) P-C4' energy: -37.767
flat angles C4'-P-C4' energy: -34.697
flat angles P-C4'-P energy: -27.823
tors. eta vs tors. theta energy: -39.382
Dist. restrs. and SS energy: 5.551 (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: 1
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -528.568419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.568419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.808549 (E_RNA)
where:
Base-Base interactions energy: -367.409
where: short stacking energy: -154.780
Base-Backbone interact. energy: -0.231
local terms energy: -164.167913
where:
bonds (distance) C4'-P energy: -32.258
bonds (distance) P-C4' energy: -29.869
flat angles C4'-P-C4' energy: -33.504
flat angles P-C4'-P energy: -25.841
tors. eta vs tors. theta energy: -42.697
Dist. restrs. and SS energy: 3.240 (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: 23
Temperature: 1.000000
Total energy: -510.132597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.132597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.548426 (E_RNA)
where:
Base-Base interactions energy: -347.420
where: short stacking energy: -150.280
Base-Backbone interact. energy: -0.722
local terms energy: -162.406231
where:
bonds (distance) C4'-P energy: -30.063
bonds (distance) P-C4' energy: -34.700
flat angles C4'-P-C4' energy: -32.298
flat angles P-C4'-P energy: -24.906
tors. eta vs tors. theta energy: -40.439
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: 4, replica: 9
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -508.524919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.524919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.895859 (E_RNA)
where:
Base-Base interactions energy: -352.812
where: short stacking energy: -149.101
Base-Backbone interact. energy: -0.176
local terms energy: -155.907908
where:
bonds (distance) C4'-P energy: -35.168
bonds (distance) P-C4' energy: -30.833
flat angles C4'-P-C4' energy: -35.684
flat angles P-C4'-P energy: -13.029
tors. eta vs tors. theta energy: -41.194
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: 4
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -457.070404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.070404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.359822 (E_RNA)
where:
Base-Base interactions energy: -311.313
where: short stacking energy: -118.827
Base-Backbone interact. energy: -1.444
local terms energy: -144.603012
where:
bonds (distance) C4'-P energy: -23.418
bonds (distance) P-C4' energy: -35.092
flat angles C4'-P-C4' energy: -34.043
flat angles P-C4'-P energy: -18.591
tors. eta vs tors. theta energy: -33.460
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: 5
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -466.957747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.957747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.619355 (E_RNA)
where:
Base-Base interactions energy: -315.621
where: short stacking energy: -127.795
Base-Backbone interact. energy: -0.353
local terms energy: -154.645846
where:
bonds (distance) C4'-P energy: -30.929
bonds (distance) P-C4' energy: -31.844
flat angles C4'-P-C4' energy: -29.914
flat angles P-C4'-P energy: -24.354
tors. eta vs tors. theta energy: -37.604
Dist. restrs. and SS energy: 3.662 (S_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: 23
Temperature: 1.200000
Total energy: -465.685566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.685566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.000557 (E_RNA)
where:
Base-Base interactions energy: -315.019
where: short stacking energy: -129.307
Base-Backbone interact. energy: -2.289
local terms energy: -148.691980
where:
bonds (distance) C4'-P energy: -31.955
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -34.308
flat angles P-C4'-P energy: -16.433
tors. eta vs tors. theta energy: -36.851
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -470.993783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.993783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.283466 (E_RNA)
where:
Base-Base interactions energy: -324.315
where: short stacking energy: -129.340
Base-Backbone interact. energy: -0.079
local terms energy: -146.889720
where:
bonds (distance) C4'-P energy: -32.984
bonds (distance) P-C4' energy: -24.279
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -17.957
tors. eta vs tors. theta energy: -38.789
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: 2
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -421.826072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.826072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.364449 (E_RNA)
where:
Base-Base interactions energy: -285.167
where: short stacking energy: -106.988
Base-Backbone interact. energy: -1.511
local terms energy: -135.685603
where:
bonds (distance) C4'-P energy: -27.626
bonds (distance) P-C4' energy: -29.036
flat angles C4'-P-C4' energy: -30.348
flat angles P-C4'-P energy: -18.764
tors. eta vs tors. theta energy: -29.912
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -426.126718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.126718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.411663 (E_RNA)
where:
Base-Base interactions energy: -296.035
where: short stacking energy: -116.043
Base-Backbone interact. energy: -0.454
local terms energy: -129.922934
where:
bonds (distance) C4'-P energy: -25.218
bonds (distance) P-C4' energy: -27.339
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -18.647
tors. eta vs tors. theta energy: -28.232
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: 1, replica: 1
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -544.006082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.006082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.857690 (E_RNA)
where:
Base-Base interactions energy: -386.105
where: short stacking energy: -148.221
Base-Backbone interact. energy: 0.445
local terms energy: -161.198264
where:
bonds (distance) C4'-P energy: -26.631
bonds (distance) P-C4' energy: -34.171
flat angles C4'-P-C4' energy: -38.840
flat angles P-C4'-P energy: -20.470
tors. eta vs tors. theta energy: -41.087
Dist. restrs. and SS energy: 2.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -528.184523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.184523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.899219 (E_RNA)
where:
Base-Base interactions energy: -370.665
where: short stacking energy: -151.793
Base-Backbone interact. energy: -0.579
local terms energy: -162.655212
where:
bonds (distance) C4'-P energy: -31.937
bonds (distance) P-C4' energy: -35.646
flat angles C4'-P-C4' energy: -33.606
flat angles P-C4'-P energy: -23.455
tors. eta vs tors. theta energy: -38.011
Dist. restrs. and SS energy: 5.715 (S_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: 24
Temperature: 1.000000
Total energy: -514.524445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.524445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.965410 (E_RNA)
where:
Base-Base interactions energy: -350.797
where: short stacking energy: -148.492
Base-Backbone interact. energy: -0.734
local terms energy: -163.435040
where:
bonds (distance) C4'-P energy: -29.816
bonds (distance) P-C4' energy: -31.320
flat angles C4'-P-C4' energy: -36.027
flat angles P-C4'-P energy: -22.120
tors. eta vs tors. theta energy: -44.153
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: 4, replica: 10
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -506.542847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.542847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.060208 (E_RNA)
where:
Base-Base interactions energy: -346.002
where: short stacking energy: -147.160
Base-Backbone interact. energy: -0.614
local terms energy: -160.444220
where:
bonds (distance) C4'-P energy: -31.354
bonds (distance) P-C4' energy: -33.285
flat angles C4'-P-C4' energy: -36.747
flat angles P-C4'-P energy: -21.433
tors. eta vs tors. theta energy: -37.625
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: 5, replica: 5
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -481.324525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.324525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.244529 (E_RNA)
where:
Base-Base interactions energy: -326.791
where: short stacking energy: -138.718
Base-Backbone interact. energy: -1.303
local terms energy: -157.150389
where:
bonds (distance) C4'-P energy: -30.664
bonds (distance) P-C4' energy: -25.408
flat angles C4'-P-C4' energy: -39.438
flat angles P-C4'-P energy: -24.604
tors. eta vs tors. theta energy: -37.036
Dist. restrs. and SS energy: 3.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -449.785415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.785415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.189748 (E_RNA)
where:
Base-Base interactions energy: -309.902
where: short stacking energy: -110.136
Base-Backbone interact. energy: -0.439
local terms energy: -139.849284
where:
bonds (distance) C4'-P energy: -29.439
bonds (distance) P-C4' energy: -22.794
flat angles C4'-P-C4' energy: -24.311
flat angles P-C4'-P energy: -24.471
tors. eta vs tors. theta energy: -38.835
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -455.881036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.881036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.162687 (E_RNA)
where:
Base-Base interactions energy: -315.393
where: short stacking energy: -122.843
Base-Backbone interact. energy: -1.071
local terms energy: -139.698398
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -26.532
flat angles C4'-P-C4' energy: -34.789
flat angles P-C4'-P energy: -23.402
tors. eta vs tors. theta energy: -27.739
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -428.266831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.266831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.745459 (E_RNA)
where:
Base-Base interactions energy: -295.870
where: short stacking energy: -119.591
Base-Backbone interact. energy: -1.381
local terms energy: -131.494311
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -17.991
flat angles C4'-P-C4' energy: -33.281
flat angles P-C4'-P energy: -20.250
tors. eta vs tors. theta energy: -33.433
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: 2
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -431.343508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.343508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.731174 (E_RNA)
where:
Base-Base interactions energy: -309.692
where: short stacking energy: -117.898
Base-Backbone interact. energy: 0.030
local terms energy: -122.069499
where:
bonds (distance) C4'-P energy: -26.169
bonds (distance) P-C4' energy: -24.226
flat angles C4'-P-C4' energy: -27.461
flat angles P-C4'-P energy: -19.397
tors. eta vs tors. theta energy: -24.817
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -398.099434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.099434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.565185 (E_RNA)
where:
Base-Base interactions energy: -266.023
where: short stacking energy: -87.559
Base-Backbone interact. energy: -0.364
local terms energy: -132.178463
where:
bonds (distance) C4'-P energy: -35.172
bonds (distance) P-C4' energy: -24.225
flat angles C4'-P-C4' energy: -24.632
flat angles P-C4'-P energy: -23.335
tors. eta vs tors. theta energy: -24.814
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: 1, replica: 1
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -546.533367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.533367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.801352 (E_RNA)
where:
Base-Base interactions energy: -389.980
where: short stacking energy: -157.359
Base-Backbone interact. energy: -0.439
local terms energy: -159.382322
where:
bonds (distance) C4'-P energy: -35.989
bonds (distance) P-C4' energy: -27.660
flat angles C4'-P-C4' energy: -31.949
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -42.111
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: 2, replica: 7
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -524.565719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.565719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.259897 (E_RNA)
where:
Base-Base interactions energy: -378.963
where: short stacking energy: -152.005
Base-Backbone interact. energy: -0.096
local terms energy: -151.201122
where:
bonds (distance) C4'-P energy: -30.419
bonds (distance) P-C4' energy: -27.115
flat angles C4'-P-C4' energy: -37.601
flat angles P-C4'-P energy: -15.087
tors. eta vs tors. theta energy: -40.979
Dist. restrs. and SS energy: 5.694 (S_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: 25
Temperature: 1.000000
Total energy: -520.304761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.304761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.426605 (E_RNA)
where:
Base-Base interactions energy: -366.739
where: short stacking energy: -149.559
Base-Backbone interact. energy: 1.918
local terms energy: -155.605404
where:
bonds (distance) C4'-P energy: -26.007
bonds (distance) P-C4' energy: -36.911
flat angles C4'-P-C4' energy: -33.267
flat angles P-C4'-P energy: -18.733
tors. eta vs tors. theta energy: -40.688
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: 25
Temperature: 1.050000
Total energy: -522.219726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.219726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.517984 (E_RNA)
where:
Base-Base interactions energy: -365.409
where: short stacking energy: -158.421
Base-Backbone interact. energy: 0.936
local terms energy: -158.045034
where:
bonds (distance) C4'-P energy: -23.736
bonds (distance) P-C4' energy: -30.129
flat angles C4'-P-C4' energy: -38.173
flat angles P-C4'-P energy: -23.778
tors. eta vs tors. theta energy: -42.229
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: 5
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -485.183393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.183393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.974617 (E_RNA)
where:
Base-Base interactions energy: -341.622
where: short stacking energy: -133.362
Base-Backbone interact. energy: -0.995
local terms energy: -145.357318
where:
bonds (distance) C4'-P energy: -25.841
bonds (distance) P-C4' energy: -35.070
flat angles C4'-P-C4' energy: -29.875
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -34.823
Dist. restrs. and SS energy: 2.791 (S_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: -454.830391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.830391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.026596 (E_RNA)
where:
Base-Base interactions energy: -320.114
where: short stacking energy: -122.318
Base-Backbone interact. energy: 0.779
local terms energy: -135.691995
where:
bonds (distance) C4'-P energy: -30.642
bonds (distance) P-C4' energy: -29.935
flat angles C4'-P-C4' energy: -29.803
flat angles P-C4'-P energy: -14.542
tors. eta vs tors. theta energy: -30.770
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -429.487224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.487224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.948032 (E_RNA)
where:
Base-Base interactions energy: -299.722
where: short stacking energy: -117.835
Base-Backbone interact. energy: -0.337
local terms energy: -129.889256
where:
bonds (distance) C4'-P energy: -22.653
bonds (distance) P-C4' energy: -27.648
flat angles C4'-P-C4' energy: -31.548
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -24.210
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: 2
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -457.737048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.737048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.824451 (E_RNA)
where:
Base-Base interactions energy: -310.274
where: short stacking energy: -123.943
Base-Backbone interact. energy: -0.506
local terms energy: -148.045056
where:
bonds (distance) C4'-P energy: -25.946
bonds (distance) P-C4' energy: -30.047
flat angles C4'-P-C4' energy: -35.505
flat angles P-C4'-P energy: -17.932
tors. eta vs tors. theta energy: -38.615
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: 9, replica: 6
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -418.538466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.538466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.436651 (E_RNA)
where:
Base-Base interactions energy: -302.857
where: short stacking energy: -123.399
Base-Backbone interact. energy: -0.153
local terms energy: -116.426766
where:
bonds (distance) C4'-P energy: -22.003
bonds (distance) P-C4' energy: -33.621
flat angles C4'-P-C4' energy: -27.016
flat angles P-C4'-P energy: -0.176
tors. eta vs tors. theta energy: -33.612
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: 10, replica: 8
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -405.307969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.307969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.279094 (E_RNA)
where:
Base-Base interactions energy: -292.743
where: short stacking energy: -106.951
Base-Backbone interact. energy: 1.290
local terms energy: -114.826558
where:
bonds (distance) C4'-P energy: -24.849
bonds (distance) P-C4' energy: -28.244
flat angles C4'-P-C4' energy: -25.826
flat angles P-C4'-P energy: -14.388
tors. eta vs tors. theta energy: -21.520
Dist. restrs. and SS energy: 0.971 (S_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: 26
Temperature: 0.900000
Total energy: -544.575228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.575228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.374454 (E_RNA)
where:
Base-Base interactions energy: -378.649
where: short stacking energy: -147.329
Base-Backbone interact. energy: 1.027
local terms energy: -173.752829
where:
bonds (distance) C4'-P energy: -37.866
bonds (distance) P-C4' energy: -37.349
flat angles C4'-P-C4' energy: -34.914
flat angles P-C4'-P energy: -24.334
tors. eta vs tors. theta energy: -39.289
Dist. restrs. and SS energy: 6.799 (S_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: 26
Temperature: 0.950000
Total energy: -537.601249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.601249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.751681 (E_RNA)
where:
Base-Base interactions energy: -381.560
where: short stacking energy: -151.102
Base-Backbone interact. energy: 0.250
local terms energy: -159.441907
where:
bonds (distance) C4'-P energy: -31.384
bonds (distance) P-C4' energy: -32.281
flat angles C4'-P-C4' energy: -34.312
flat angles P-C4'-P energy: -20.714
tors. eta vs tors. theta energy: -40.751
Dist. restrs. and SS energy: 3.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -542.986123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.986123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.782922 (E_RNA)
where:
Base-Base interactions energy: -375.901
where: short stacking energy: -151.734
Base-Backbone interact. energy: -1.223
local terms energy: -166.658620
where:
bonds (distance) C4'-P energy: -32.289
bonds (distance) P-C4' energy: -36.344
flat angles C4'-P-C4' energy: -34.438
flat angles P-C4'-P energy: -19.176
tors. eta vs tors. theta energy: -44.413
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: 4, replica: 9
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -526.559026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.559026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.814689 (E_RNA)
where:
Base-Base interactions energy: -368.505
where: short stacking energy: -137.941
Base-Backbone interact. energy: 0.824
local terms energy: -159.134454
where:
bonds (distance) C4'-P energy: -34.066
bonds (distance) P-C4' energy: -34.556
flat angles C4'-P-C4' energy: -31.168
flat angles P-C4'-P energy: -22.967
tors. eta vs tors. theta energy: -36.377
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: 3
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -468.954562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.954562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.566058 (E_RNA)
where:
Base-Base interactions energy: -335.136
where: short stacking energy: -135.348
Base-Backbone interact. energy: -1.436
local terms energy: -132.993924
where:
bonds (distance) C4'-P energy: -22.992
bonds (distance) P-C4' energy: -30.665
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -15.597
tors. eta vs tors. theta energy: -32.908
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: 6, replica: 5
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -493.071260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.071260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.599297 (E_RNA)
where:
Base-Base interactions energy: -343.000
where: short stacking energy: -126.104
Base-Backbone interact. energy: -2.503
local terms energy: -152.096935
where:
bonds (distance) C4'-P energy: -33.910
bonds (distance) P-C4' energy: -36.694
flat angles C4'-P-C4' energy: -29.910
flat angles P-C4'-P energy: -17.261
tors. eta vs tors. theta energy: -34.323
Dist. restrs. and SS energy: 4.528 (S_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: -461.457468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.457468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.109777 (E_RNA)
where:
Base-Base interactions energy: -325.646
where: short stacking energy: -128.172
Base-Backbone interact. energy: -0.413
local terms energy: -136.050613
where:
bonds (distance) C4'-P energy: -25.750
bonds (distance) P-C4' energy: -29.774
flat angles C4'-P-C4' energy: -30.563
flat angles P-C4'-P energy: -13.669
tors. eta vs tors. theta energy: -36.294
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -431.002019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.002019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.340540 (E_RNA)
where:
Base-Base interactions energy: -309.822
where: short stacking energy: -120.781
Base-Backbone interact. energy: 1.666
local terms energy: -123.185448
where:
bonds (distance) C4'-P energy: -31.325
bonds (distance) P-C4' energy: -29.053
flat angles C4'-P-C4' energy: -29.508
flat angles P-C4'-P energy: -11.141
tors. eta vs tors. theta energy: -22.158
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: 9, replica: 8
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -419.406562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.406562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.933982 (E_RNA)
where:
Base-Base interactions energy: -293.401
where: short stacking energy: -117.125
Base-Backbone interact. energy: 1.007
local terms energy: -127.540060
where:
bonds (distance) C4'-P energy: -23.806
bonds (distance) P-C4' energy: -27.278
flat angles C4'-P-C4' energy: -32.812
flat angles P-C4'-P energy: -14.510
tors. eta vs tors. theta energy: -29.134
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: 10, replica: 6
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -443.023817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.023817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.294442 (E_RNA)
where:
Base-Base interactions energy: -307.379
where: short stacking energy: -118.907
Base-Backbone interact. energy: -0.546
local terms energy: -135.369566
where:
bonds (distance) C4'-P energy: -29.523
bonds (distance) P-C4' energy: -28.161
flat angles C4'-P-C4' energy: -23.571
flat angles P-C4'-P energy: -21.025
tors. eta vs tors. theta energy: -33.090
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: 1, replica: 7
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -533.258184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.258184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.546741 (E_RNA)
where:
Base-Base interactions energy: -382.105
where: short stacking energy: -151.695
Base-Backbone interact. energy: -0.812
local terms energy: -155.629724
where:
bonds (distance) C4'-P energy: -32.775
bonds (distance) P-C4' energy: -29.975
flat angles C4'-P-C4' energy: -28.072
flat angles P-C4'-P energy: -26.464
tors. eta vs tors. theta energy: -38.344
Dist. restrs. and SS energy: 5.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -542.280208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.280208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.777970 (E_RNA)
where:
Base-Base interactions energy: -379.024
where: short stacking energy: -157.134
Base-Backbone interact. energy: -0.111
local terms energy: -166.642800
where:
bonds (distance) C4'-P energy: -28.394
bonds (distance) P-C4' energy: -34.697
flat angles C4'-P-C4' energy: -41.377
flat angles P-C4'-P energy: -22.048
tors. eta vs tors. theta energy: -40.127
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: 3, replica: 10
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -522.201251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.201251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.418253 (E_RNA)
where:
Base-Base interactions energy: -354.644
where: short stacking energy: -150.059
Base-Backbone interact. energy: -0.432
local terms energy: -167.342037
where:
bonds (distance) C4'-P energy: -29.007
bonds (distance) P-C4' energy: -35.379
flat angles C4'-P-C4' energy: -36.197
flat angles P-C4'-P energy: -21.920
tors. eta vs tors. theta energy: -44.839
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -480.381831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.381831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.240913 (E_RNA)
where:
Base-Base interactions energy: -321.518
where: short stacking energy: -132.497
Base-Backbone interact. energy: -0.248
local terms energy: -159.474652
where:
bonds (distance) C4'-P energy: -32.955
bonds (distance) P-C4' energy: -38.419
flat angles C4'-P-C4' energy: -37.125
flat angles P-C4'-P energy: -19.299
tors. eta vs tors. theta energy: -31.676
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -487.652309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.652309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.137843 (E_RNA)
where:
Base-Base interactions energy: -354.758
where: short stacking energy: -148.811
Base-Backbone interact. energy: 0.001
local terms energy: -133.380088
where:
bonds (distance) C4'-P energy: -27.425
bonds (distance) P-C4' energy: -26.797
flat angles C4'-P-C4' energy: -24.996
flat angles P-C4'-P energy: -18.728
tors. eta vs tors. theta energy: -35.435
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: 6, replica: 5
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -459.876011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.876011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.584474 (E_RNA)
where:
Base-Base interactions energy: -315.960
where: short stacking energy: -129.344
Base-Backbone interact. energy: 1.439
local terms energy: -148.063493
where:
bonds (distance) C4'-P energy: -33.917
bonds (distance) P-C4' energy: -35.399
flat angles C4'-P-C4' energy: -30.327
flat angles P-C4'-P energy: -17.361
tors. eta vs tors. theta energy: -31.060
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: 7, replica: 2
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -457.755772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.755772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.868042 (E_RNA)
where:
Base-Base interactions energy: -330.865
where: short stacking energy: -122.541
Base-Backbone interact. energy: 2.470
local terms energy: -129.473460
where:
bonds (distance) C4'-P energy: -24.813
bonds (distance) P-C4' energy: -29.957
flat angles C4'-P-C4' energy: -28.463
flat angles P-C4'-P energy: -14.562
tors. eta vs tors. theta energy: -31.679
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: 8, replica: 4
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -435.089937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.089937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.301356 (E_RNA)
where:
Base-Base interactions energy: -293.244
where: short stacking energy: -105.953
Base-Backbone interact. energy: -0.556
local terms energy: -141.501368
where:
bonds (distance) C4'-P energy: -30.769
bonds (distance) P-C4' energy: -33.748
flat angles C4'-P-C4' energy: -25.549
flat angles P-C4'-P energy: -18.111
tors. eta vs tors. theta energy: -33.325
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: 8
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -442.302833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.302833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.226595 (E_RNA)
where:
Base-Base interactions energy: -323.162
where: short stacking energy: -124.884
Base-Backbone interact. energy: -0.539
local terms energy: -119.525565
where:
bonds (distance) C4'-P energy: -23.065
bonds (distance) P-C4' energy: -22.446
flat angles C4'-P-C4' energy: -25.943
flat angles P-C4'-P energy: -12.407
tors. eta vs tors. theta energy: -35.664
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: 6
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -422.785339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.785339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.222251 (E_RNA)
where:
Base-Base interactions energy: -293.420
where: short stacking energy: -114.531
Base-Backbone interact. energy: 1.708
local terms energy: -131.510717
where:
bonds (distance) C4'-P energy: -32.283
bonds (distance) P-C4' energy: -31.691
flat angles C4'-P-C4' energy: -25.013
flat angles P-C4'-P energy: -13.941
tors. eta vs tors. theta energy: -28.583
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: 1, replica: 1
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -545.389133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.389133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.340954 (E_RNA)
where:
Base-Base interactions energy: -382.483
where: short stacking energy: -153.246
Base-Backbone interact. energy: 1.417
local terms energy: -167.274952
where:
bonds (distance) C4'-P energy: -34.713
bonds (distance) P-C4' energy: -31.915
flat angles C4'-P-C4' energy: -38.837
flat angles P-C4'-P energy: -21.454
tors. eta vs tors. theta energy: -40.356
Dist. restrs. and SS energy: 2.952 (S_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: 28
Temperature: 0.950000
Total energy: -529.913584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.913584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.888549 (E_RNA)
where:
Base-Base interactions energy: -391.725
where: short stacking energy: -156.975
Base-Backbone interact. energy: 1.169
local terms energy: -146.332597
where:
bonds (distance) C4'-P energy: -32.577
bonds (distance) P-C4' energy: -21.835
flat angles C4'-P-C4' energy: -36.352
flat angles P-C4'-P energy: -20.561
tors. eta vs tors. theta energy: -35.008
Dist. restrs. and SS energy: 6.975 (S_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: 28
Temperature: 1.000000
Total energy: -518.069676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.069676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.134619 (E_RNA)
where:
Base-Base interactions energy: -353.497
where: short stacking energy: -139.989
Base-Backbone interact. energy: -0.942
local terms energy: -163.695235
where:
bonds (distance) C4'-P energy: -26.743
bonds (distance) P-C4' energy: -36.074
flat angles C4'-P-C4' energy: -35.358
flat angles P-C4'-P energy: -22.358
tors. eta vs tors. theta energy: -43.162
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -487.542898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.542898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.136316 (E_RNA)
where:
Base-Base interactions energy: -337.655
where: short stacking energy: -139.256
Base-Backbone interact. energy: -1.341
local terms energy: -149.140057
where:
bonds (distance) C4'-P energy: -34.079
bonds (distance) P-C4' energy: -26.783
flat angles C4'-P-C4' energy: -35.114
flat angles P-C4'-P energy: -20.770
tors. eta vs tors. theta energy: -32.395
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: 5, replica: 9
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -481.826291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.826291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.997102 (E_RNA)
where:
Base-Base interactions energy: -331.161
where: short stacking energy: -136.497
Base-Backbone interact. energy: -0.473
local terms energy: -151.363960
where:
bonds (distance) C4'-P energy: -31.985
bonds (distance) P-C4' energy: -34.630
flat angles C4'-P-C4' energy: -30.646
flat angles P-C4'-P energy: -22.461
tors. eta vs tors. theta energy: -31.642
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: 6, replica: 5
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -455.493449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.493449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.299361 (E_RNA)
where:
Base-Base interactions energy: -312.017
where: short stacking energy: -121.889
Base-Backbone interact. energy: -0.483
local terms energy: -146.799435
where:
bonds (distance) C4'-P energy: -32.240
bonds (distance) P-C4' energy: -32.270
flat angles C4'-P-C4' energy: -26.445
flat angles P-C4'-P energy: -18.379
tors. eta vs tors. theta energy: -37.465
Dist. restrs. and SS energy: 3.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -460.887033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.887033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.173441 (E_RNA)
where:
Base-Base interactions energy: -318.289
where: short stacking energy: -122.727
Base-Backbone interact. energy: 0.488
local terms energy: -144.372054
where:
bonds (distance) C4'-P energy: -28.138
bonds (distance) P-C4' energy: -31.983
flat angles C4'-P-C4' energy: -31.510
flat angles P-C4'-P energy: -20.990
tors. eta vs tors. theta energy: -31.752
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: 8, replica: 4
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -434.377382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.377382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.143040 (E_RNA)
where:
Base-Base interactions energy: -297.563
where: short stacking energy: -121.741
Base-Backbone interact. energy: -0.270
local terms energy: -137.309656
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -31.941
flat angles C4'-P-C4' energy: -28.073
flat angles P-C4'-P energy: -20.416
tors. eta vs tors. theta energy: -30.276
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: 9, replica: 8
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -447.346711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.346711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.592592 (E_RNA)
where:
Base-Base interactions energy: -319.640
where: short stacking energy: -130.918
Base-Backbone interact. energy: -0.331
local terms energy: -127.621600
where:
bonds (distance) C4'-P energy: -17.629
bonds (distance) P-C4' energy: -22.242
flat angles C4'-P-C4' energy: -28.191
flat angles P-C4'-P energy: -23.594
tors. eta vs tors. theta energy: -35.965
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -403.422921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.422921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.335395 (E_RNA)
where:
Base-Base interactions energy: -271.062
where: short stacking energy: -111.597
Base-Backbone interact. energy: 1.490
local terms energy: -134.763753
where:
bonds (distance) C4'-P energy: -32.146
bonds (distance) P-C4' energy: -19.934
flat angles C4'-P-C4' energy: -31.328
flat angles P-C4'-P energy: -19.840
tors. eta vs tors. theta energy: -31.517
Dist. restrs. and SS energy: 0.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -554.223018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.223018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.382310 (E_RNA)
where:
Base-Base interactions energy: -393.687
where: short stacking energy: -155.959
Base-Backbone interact. energy: -0.501
local terms energy: -163.194056
where:
bonds (distance) C4'-P energy: -32.144
bonds (distance) P-C4' energy: -36.084
flat angles C4'-P-C4' energy: -29.681
flat angles P-C4'-P energy: -20.205
tors. eta vs tors. theta energy: -45.080
Dist. restrs. and SS energy: 3.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -534.428642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.428642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.766295 (E_RNA)
where:
Base-Base interactions energy: -381.887
where: short stacking energy: -144.642
Base-Backbone interact. energy: -0.238
local terms energy: -152.642104
where:
bonds (distance) C4'-P energy: -27.753
bonds (distance) P-C4' energy: -30.852
flat angles C4'-P-C4' energy: -38.231
flat angles P-C4'-P energy: -17.607
tors. eta vs tors. theta energy: -38.199
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: 29
Temperature: 1.000000
Total energy: -510.928175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.928175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.332363 (E_RNA)
where:
Base-Base interactions energy: -362.746
where: short stacking energy: -144.222
Base-Backbone interact. energy: -0.221
local terms energy: -155.365570
where:
bonds (distance) C4'-P energy: -30.802
bonds (distance) P-C4' energy: -33.310
flat angles C4'-P-C4' energy: -33.341
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -35.462
Dist. restrs. and SS energy: 7.404 (S_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: 29
Temperature: 1.050000
Total energy: -494.799887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.799887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.587427 (E_RNA)
where:
Base-Base interactions energy: -344.954
where: short stacking energy: -143.925
Base-Backbone interact. energy: -1.315
local terms energy: -149.318142
where:
bonds (distance) C4'-P energy: -27.904
bonds (distance) P-C4' energy: -29.484
flat angles C4'-P-C4' energy: -37.846
flat angles P-C4'-P energy: -16.547
tors. eta vs tors. theta energy: -37.536
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: 5, replica: 9
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -475.053748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.053748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.634524 (E_RNA)
where:
Base-Base interactions energy: -338.580
where: short stacking energy: -120.178
Base-Backbone interact. energy: 2.225
local terms energy: -139.280263
where:
bonds (distance) C4'-P energy: -32.730
bonds (distance) P-C4' energy: -28.590
flat angles C4'-P-C4' energy: -28.206
flat angles P-C4'-P energy: -22.349
tors. eta vs tors. theta energy: -27.406
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -473.148291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.148291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.003657 (E_RNA)
where:
Base-Base interactions energy: -331.228
where: short stacking energy: -122.925
Base-Backbone interact. energy: -0.426
local terms energy: -142.349801
where:
bonds (distance) C4'-P energy: -30.477
bonds (distance) P-C4' energy: -30.865
flat angles C4'-P-C4' energy: -25.595
flat angles P-C4'-P energy: -20.470
tors. eta vs tors. theta energy: -34.943
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: 7, replica: 5
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -461.112329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.112329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.839971 (E_RNA)
where:
Base-Base interactions energy: -326.017
where: short stacking energy: -134.724
Base-Backbone interact. energy: 0.887
local terms energy: -139.709321
where:
bonds (distance) C4'-P energy: -31.617
bonds (distance) P-C4' energy: -24.638
flat angles C4'-P-C4' energy: -30.397
flat angles P-C4'-P energy: -16.008
tors. eta vs tors. theta energy: -37.049
Dist. restrs. and SS energy: 3.728 (S_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: 29
Temperature: 1.250000
Total energy: -469.083258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.083258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.262342 (E_RNA)
where:
Base-Base interactions energy: -331.947
where: short stacking energy: -128.150
Base-Backbone interact. energy: -0.107
local terms energy: -137.207748
where:
bonds (distance) C4'-P energy: -28.130
bonds (distance) P-C4' energy: -26.350
flat angles C4'-P-C4' energy: -33.080
flat angles P-C4'-P energy: -15.553
tors. eta vs tors. theta energy: -34.094
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -430.072398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.072398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.449054 (E_RNA)
where:
Base-Base interactions energy: -303.355
where: short stacking energy: -122.362
Base-Backbone interact. energy: 0.826
local terms energy: -127.919932
where:
bonds (distance) C4'-P energy: -20.692
bonds (distance) P-C4' energy: -22.435
flat angles C4'-P-C4' energy: -33.506
flat angles P-C4'-P energy: -20.373
tors. eta vs tors. theta energy: -30.914
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: 6
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -427.876143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.876143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.973509 (E_RNA)
where:
Base-Base interactions energy: -289.299
where: short stacking energy: -111.317
Base-Backbone interact. energy: -1.718
local terms energy: -137.956369
where:
bonds (distance) C4'-P energy: -29.925
bonds (distance) P-C4' energy: -30.284
flat angles C4'-P-C4' energy: -26.854
flat angles P-C4'-P energy: -20.326
tors. eta vs tors. theta energy: -30.568
Dist. restrs. and SS energy: 1.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -554.334434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.334434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.432469 (E_RNA)
where:
Base-Base interactions energy: -371.121
where: short stacking energy: -136.858
Base-Backbone interact. energy: -1.095
local terms energy: -182.216511
where:
bonds (distance) C4'-P energy: -37.126
bonds (distance) P-C4' energy: -33.901
flat angles C4'-P-C4' energy: -37.941
flat angles P-C4'-P energy: -28.394
tors. eta vs tors. theta energy: -44.853
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: 2, replica: 1
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -535.271907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.271907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.736654 (E_RNA)
where:
Base-Base interactions energy: -373.773
where: short stacking energy: -141.855
Base-Backbone interact. energy: -0.849
local terms energy: -164.115135
where:
bonds (distance) C4'-P energy: -33.937
bonds (distance) P-C4' energy: -34.448
flat angles C4'-P-C4' energy: -37.841
flat angles P-C4'-P energy: -16.912
tors. eta vs tors. theta energy: -40.977
Dist. restrs. and SS energy: 3.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -519.136688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.136688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.078255 (E_RNA)
where:
Base-Base interactions energy: -375.623
where: short stacking energy: -142.670
Base-Backbone interact. energy: 0.467
local terms energy: -149.921885
where:
bonds (distance) C4'-P energy: -33.916
bonds (distance) P-C4' energy: -25.644
flat angles C4'-P-C4' energy: -35.205
flat angles P-C4'-P energy: -20.248
tors. eta vs tors. theta energy: -34.910
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: 4, replica: 3
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -492.964107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.964107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.170947 (E_RNA)
where:
Base-Base interactions energy: -346.093
where: short stacking energy: -138.740
Base-Backbone interact. energy: -0.416
local terms energy: -146.661833
where:
bonds (distance) C4'-P energy: -27.669
bonds (distance) P-C4' energy: -28.472
flat angles C4'-P-C4' energy: -27.784
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -40.289
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: 30
Temperature: 1.100000
Total energy: -489.169638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.169638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.391626 (E_RNA)
where:
Base-Base interactions energy: -343.385
where: short stacking energy: -142.741
Base-Backbone interact. energy: -1.030
local terms energy: -144.976258
where:
bonds (distance) C4'-P energy: -30.167
bonds (distance) P-C4' energy: -23.702
flat angles C4'-P-C4' energy: -27.053
flat angles P-C4'-P energy: -25.623
tors. eta vs tors. theta energy: -38.432
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: 6, replica: 9
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -490.168809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.168809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.400727 (E_RNA)
where:
Base-Base interactions energy: -342.921
where: short stacking energy: -132.347
Base-Backbone interact. energy: -0.266
local terms energy: -147.213722
where:
bonds (distance) C4'-P energy: -22.558
bonds (distance) P-C4' energy: -36.045
flat angles C4'-P-C4' energy: -29.521
flat angles P-C4'-P energy: -24.139
tors. eta vs tors. theta energy: -34.951
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -476.291016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.291016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.798852 (E_RNA)
where:
Base-Base interactions energy: -335.716
where: short stacking energy: -133.309
Base-Backbone interact. energy: -0.417
local terms energy: -140.666013
where:
bonds (distance) C4'-P energy: -24.571
bonds (distance) P-C4' energy: -26.169
flat angles C4'-P-C4' energy: -33.723
flat angles P-C4'-P energy: -20.155
tors. eta vs tors. theta energy: -36.048
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: 5
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -428.638055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.638055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.791820 (E_RNA)
where:
Base-Base interactions energy: -290.227
where: short stacking energy: -115.583
Base-Backbone interact. energy: -0.808
local terms energy: -141.756955
where:
bonds (distance) C4'-P energy: -31.950
bonds (distance) P-C4' energy: -23.097
flat angles C4'-P-C4' energy: -33.905
flat angles P-C4'-P energy: -21.258
tors. eta vs tors. theta energy: -31.546
Dist. restrs. and SS energy: 4.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -436.958629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.958629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.312676 (E_RNA)
where:
Base-Base interactions energy: -308.600
where: short stacking energy: -122.375
Base-Backbone interact. energy: -0.782
local terms energy: -127.930555
where:
bonds (distance) C4'-P energy: -22.914
bonds (distance) P-C4' energy: -22.498
flat angles C4'-P-C4' energy: -33.724
flat angles P-C4'-P energy: -14.686
tors. eta vs tors. theta energy: -34.109
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: 10, replica: 4
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -402.301511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.301511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.687573 (E_RNA)
where:
Base-Base interactions energy: -291.815
where: short stacking energy: -114.100
Base-Backbone interact. energy: -0.354
local terms energy: -110.517869
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -16.719
flat angles C4'-P-C4' energy: -25.591
flat angles P-C4'-P energy: -10.674
tors. eta vs tors. theta energy: -30.744
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -549.808047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.808047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.026069 (E_RNA)
where:
Base-Base interactions energy: -374.163
where: short stacking energy: -156.399
Base-Backbone interact. energy: -0.434
local terms energy: -175.429159
where:
bonds (distance) C4'-P energy: -30.192
bonds (distance) P-C4' energy: -33.170
flat angles C4'-P-C4' energy: -37.676
flat angles P-C4'-P energy: -28.781
tors. eta vs tors. theta energy: -45.610
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: 1
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -544.826737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.826737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.289773 (E_RNA)
where:
Base-Base interactions energy: -396.995
where: short stacking energy: -161.474
Base-Backbone interact. energy: 0.328
local terms energy: -151.623199
where:
bonds (distance) C4'-P energy: -28.476
bonds (distance) P-C4' energy: -37.749
flat angles C4'-P-C4' energy: -27.446
flat angles P-C4'-P energy: -17.450
tors. eta vs tors. theta energy: -40.502
Dist. restrs. and SS energy: 3.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -517.966310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.966310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.914637 (E_RNA)
where:
Base-Base interactions energy: -366.564
where: short stacking energy: -142.664
Base-Backbone interact. energy: -1.391
local terms energy: -156.960231
where:
bonds (distance) C4'-P energy: -29.032
bonds (distance) P-C4' energy: -36.662
flat angles C4'-P-C4' energy: -31.090
flat angles P-C4'-P energy: -24.749
tors. eta vs tors. theta energy: -35.427
Dist. restrs. and SS energy: 6.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -501.437770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.437770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.686632 (E_RNA)
where:
Base-Base interactions energy: -348.719
where: short stacking energy: -146.485
Base-Backbone interact. energy: 1.621
local terms energy: -154.588213
where:
bonds (distance) C4'-P energy: -31.996
bonds (distance) P-C4' energy: -27.548
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -23.132
tors. eta vs tors. theta energy: -41.018
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -476.601069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.601069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.136973 (E_RNA)
where:
Base-Base interactions energy: -315.640
where: short stacking energy: -127.473
Base-Backbone interact. energy: -0.542
local terms energy: -160.954625
where:
bonds (distance) C4'-P energy: -30.325
bonds (distance) P-C4' energy: -36.050
flat angles C4'-P-C4' energy: -36.422
flat angles P-C4'-P energy: -20.034
tors. eta vs tors. theta energy: -38.124
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: 9
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -476.852845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.852845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.046192 (E_RNA)
where:
Base-Base interactions energy: -335.113
where: short stacking energy: -125.119
Base-Backbone interact. energy: -0.362
local terms energy: -141.571435
where:
bonds (distance) C4'-P energy: -27.106
bonds (distance) P-C4' energy: -33.387
flat angles C4'-P-C4' energy: -28.678
flat angles P-C4'-P energy: -20.124
tors. eta vs tors. theta energy: -32.277
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -476.849841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.849841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.118435 (E_RNA)
where:
Base-Base interactions energy: -338.008
where: short stacking energy: -123.993
Base-Backbone interact. energy: -1.205
local terms energy: -137.906115
where:
bonds (distance) C4'-P energy: -30.781
bonds (distance) P-C4' energy: -31.813
flat angles C4'-P-C4' energy: -27.604
flat angles P-C4'-P energy: -11.883
tors. eta vs tors. theta energy: -35.825
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: 6
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -434.117828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.117828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.356863 (E_RNA)
where:
Base-Base interactions energy: -307.081
where: short stacking energy: -117.527
Base-Backbone interact. energy: 0.121
local terms energy: -127.397651
where:
bonds (distance) C4'-P energy: -18.010
bonds (distance) P-C4' energy: -24.576
flat angles C4'-P-C4' energy: -31.704
flat angles P-C4'-P energy: -20.782
tors. eta vs tors. theta energy: -32.325
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: 5
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -435.853228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.853228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.025478 (E_RNA)
where:
Base-Base interactions energy: -313.749
where: short stacking energy: -120.037
Base-Backbone interact. energy: 1.443
local terms energy: -127.719444
where:
bonds (distance) C4'-P energy: -27.069
bonds (distance) P-C4' energy: -32.700
flat angles C4'-P-C4' energy: -28.409
flat angles P-C4'-P energy: -12.653
tors. eta vs tors. theta energy: -26.889
Dist. restrs. and SS energy: 4.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -379.100524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.100524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.184307 (E_RNA)
where:
Base-Base interactions energy: -255.885
where: short stacking energy: -108.128
Base-Backbone interact. energy: -1.309
local terms energy: -124.989601
where:
bonds (distance) C4'-P energy: -25.360
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -29.435
flat angles P-C4'-P energy: -19.004
tors. eta vs tors. theta energy: -24.192
Dist. restrs. and SS energy: 3.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -539.186728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.186728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.644376 (E_RNA)
where:
Base-Base interactions energy: -374.478
where: short stacking energy: -154.451
Base-Backbone interact. energy: -1.085
local terms energy: -167.081873
where:
bonds (distance) C4'-P energy: -29.662
bonds (distance) P-C4' energy: -35.631
flat angles C4'-P-C4' energy: -30.487
flat angles P-C4'-P energy: -28.607
tors. eta vs tors. theta energy: -42.695
Dist. restrs. and SS energy: 3.458 (S_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: 32
Temperature: 0.950000
Total energy: -546.976285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.976285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.411124 (E_RNA)
where:
Base-Base interactions energy: -368.190
where: short stacking energy: -149.466
Base-Backbone interact. energy: -2.002
local terms energy: -177.219613
where:
bonds (distance) C4'-P energy: -31.012
bonds (distance) P-C4' energy: -34.905
flat angles C4'-P-C4' energy: -41.655
flat angles P-C4'-P energy: -22.237
tors. eta vs tors. theta energy: -47.410
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -515.896479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.896479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.062057 (E_RNA)
where:
Base-Base interactions energy: -368.602
where: short stacking energy: -152.310
Base-Backbone interact. energy: -1.241
local terms energy: -152.218588
where:
bonds (distance) C4'-P energy: -28.536
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -33.191
flat angles P-C4'-P energy: -21.967
tors. eta vs tors. theta energy: -42.143
Dist. restrs. and SS energy: 6.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -487.337068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.337068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.057416 (E_RNA)
where:
Base-Base interactions energy: -339.588
where: short stacking energy: -131.296
Base-Backbone interact. energy: -0.431
local terms energy: -148.038082
where:
bonds (distance) C4'-P energy: -23.613
bonds (distance) P-C4' energy: -33.769
flat angles C4'-P-C4' energy: -34.664
flat angles P-C4'-P energy: -25.360
tors. eta vs tors. theta energy: -30.632
Dist. restrs. and SS energy: 0.720 (S_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: 32
Temperature: 1.100000
Total energy: -486.364934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.364934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.546450 (E_RNA)
where:
Base-Base interactions energy: -343.396
where: short stacking energy: -140.243
Base-Backbone interact. energy: -0.155
local terms energy: -142.996397
where:
bonds (distance) C4'-P energy: -28.412
bonds (distance) P-C4' energy: -27.373
flat angles C4'-P-C4' energy: -30.584
flat angles P-C4'-P energy: -18.436
tors. eta vs tors. theta energy: -38.192
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: 3
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -456.495280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.495280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.696247 (E_RNA)
where:
Base-Base interactions energy: -310.925
where: short stacking energy: -123.476
Base-Backbone interact. energy: -1.254
local terms energy: -144.516566
where:
bonds (distance) C4'-P energy: -35.909
bonds (distance) P-C4' energy: -29.113
flat angles C4'-P-C4' energy: -29.432
flat angles P-C4'-P energy: -18.853
tors. eta vs tors. theta energy: -31.210
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: 7, replica: 8
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -467.326360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.326360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.747281 (E_RNA)
where:
Base-Base interactions energy: -324.196
where: short stacking energy: -132.271
Base-Backbone interact. energy: 3.118
local terms energy: -146.669156
where:
bonds (distance) C4'-P energy: -30.101
bonds (distance) P-C4' energy: -30.539
flat angles C4'-P-C4' energy: -26.383
flat angles P-C4'-P energy: -17.851
tors. eta vs tors. theta energy: -41.795
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -421.888084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.888084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.198547 (E_RNA)
where:
Base-Base interactions energy: -299.294
where: short stacking energy: -113.654
Base-Backbone interact. energy: -0.409
local terms energy: -122.495489
where:
bonds (distance) C4'-P energy: -26.072
bonds (distance) P-C4' energy: -29.984
flat angles C4'-P-C4' energy: -29.303
flat angles P-C4'-P energy: -13.033
tors. eta vs tors. theta energy: -24.103
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: 9, replica: 5
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -411.568322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.568322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.698535 (E_RNA)
where:
Base-Base interactions energy: -293.825
where: short stacking energy: -114.024
Base-Backbone interact. energy: -0.506
local terms energy: -122.367485
where:
bonds (distance) C4'-P energy: -23.631
bonds (distance) P-C4' energy: -31.913
flat angles C4'-P-C4' energy: -23.290
flat angles P-C4'-P energy: -15.681
tors. eta vs tors. theta energy: -27.852
Dist. restrs. and SS energy: 5.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -377.854880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.854880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.472058 (E_RNA)
where:
Base-Base interactions energy: -267.784
where: short stacking energy: -104.557
Base-Backbone interact. energy: -0.208
local terms energy: -110.479273
where:
bonds (distance) C4'-P energy: -21.321
bonds (distance) P-C4' energy: -21.646
flat angles C4'-P-C4' energy: -26.243
flat angles P-C4'-P energy: -20.386
tors. eta vs tors. theta energy: -20.884
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -538.990993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.990993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.668831 (E_RNA)
where:
Base-Base interactions energy: -375.450
where: short stacking energy: -161.864
Base-Backbone interact. energy: -0.409
local terms energy: -166.809806
where:
bonds (distance) C4'-P energy: -30.270
bonds (distance) P-C4' energy: -33.911
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -26.487
tors. eta vs tors. theta energy: -42.658
Dist. restrs. and SS energy: 3.678 (S_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: 33
Temperature: 0.950000
Total energy: -536.018036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.018036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.131927 (E_RNA)
where:
Base-Base interactions energy: -362.156
where: short stacking energy: -153.174
Base-Backbone interact. energy: -0.745
local terms energy: -173.230170
where:
bonds (distance) C4'-P energy: -34.904
bonds (distance) P-C4' energy: -36.941
flat angles C4'-P-C4' energy: -38.084
flat angles P-C4'-P energy: -22.955
tors. eta vs tors. theta energy: -40.346
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: 7
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -514.188089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.188089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.809583 (E_RNA)
where:
Base-Base interactions energy: -360.300
where: short stacking energy: -139.726
Base-Backbone interact. energy: -0.666
local terms energy: -158.844038
where:
bonds (distance) C4'-P energy: -34.621
bonds (distance) P-C4' energy: -27.723
flat angles C4'-P-C4' energy: -36.274
flat angles P-C4'-P energy: -20.981
tors. eta vs tors. theta energy: -39.245
Dist. restrs. and SS energy: 5.621 (S_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: 33
Temperature: 1.050000
Total energy: -504.702458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.702458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.964852 (E_RNA)
where:
Base-Base interactions energy: -362.408
where: short stacking energy: -149.398
Base-Backbone interact. energy: -0.541
local terms energy: -142.015834
where:
bonds (distance) C4'-P energy: -22.310
bonds (distance) P-C4' energy: -31.195
flat angles C4'-P-C4' energy: -34.126
flat angles P-C4'-P energy: -16.987
tors. eta vs tors. theta energy: -37.396
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: 5, replica: 2
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -490.629673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.629673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.072894 (E_RNA)
where:
Base-Base interactions energy: -334.381
where: short stacking energy: -125.127
Base-Backbone interact. energy: -0.481
local terms energy: -156.211011
where:
bonds (distance) C4'-P energy: -27.557
bonds (distance) P-C4' energy: -32.452
flat angles C4'-P-C4' energy: -36.484
flat angles P-C4'-P energy: -21.004
tors. eta vs tors. theta energy: -38.714
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -492.430733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.430733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.729300 (E_RNA)
where:
Base-Base interactions energy: -343.096
where: short stacking energy: -140.158
Base-Backbone interact. energy: 2.511
local terms energy: -152.144441
where:
bonds (distance) C4'-P energy: -28.568
bonds (distance) P-C4' energy: -35.956
flat angles C4'-P-C4' energy: -28.999
flat angles P-C4'-P energy: -17.192
tors. eta vs tors. theta energy: -41.429
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -447.901924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.901924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.730182 (E_RNA)
where:
Base-Base interactions energy: -316.698
where: short stacking energy: -114.301
Base-Backbone interact. energy: -0.243
local terms energy: -131.789297
where:
bonds (distance) C4'-P energy: -27.732
bonds (distance) P-C4' energy: -31.636
flat angles C4'-P-C4' energy: -25.645
flat angles P-C4'-P energy: -18.924
tors. eta vs tors. theta energy: -27.853
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -440.833580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.833580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.085305 (E_RNA)
where:
Base-Base interactions energy: -295.156
where: short stacking energy: -115.413
Base-Backbone interact. energy: -0.501
local terms energy: -146.429147
where:
bonds (distance) C4'-P energy: -34.564
bonds (distance) P-C4' energy: -30.096
flat angles C4'-P-C4' energy: -30.474
flat angles P-C4'-P energy: -21.057
tors. eta vs tors. theta energy: -30.239
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: 6
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -430.148121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.148121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.225250 (E_RNA)
where:
Base-Base interactions energy: -304.626
where: short stacking energy: -118.447
Base-Backbone interact. energy: -0.774
local terms energy: -124.824844
where:
bonds (distance) C4'-P energy: -27.137
bonds (distance) P-C4' energy: -24.017
flat angles C4'-P-C4' energy: -30.153
flat angles P-C4'-P energy: -16.750
tors. eta vs tors. theta energy: -26.768
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -426.616523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.616523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.457270 (E_RNA)
where:
Base-Base interactions energy: -295.014
where: short stacking energy: -114.427
Base-Backbone interact. energy: 0.072
local terms energy: -132.515732
where:
bonds (distance) C4'-P energy: -27.875
bonds (distance) P-C4' energy: -33.338
flat angles C4'-P-C4' energy: -28.755
flat angles P-C4'-P energy: -11.608
tors. eta vs tors. theta energy: -30.940
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: 1, replica: 1
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -532.944507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.944507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.596261 (E_RNA)
where:
Base-Base interactions energy: -379.941
where: short stacking energy: -156.932
Base-Backbone interact. energy: 2.942
local terms energy: -159.597837
where:
bonds (distance) C4'-P energy: -31.557
bonds (distance) P-C4' energy: -31.443
flat angles C4'-P-C4' energy: -35.239
flat angles P-C4'-P energy: -21.652
tors. eta vs tors. theta energy: -39.707
Dist. restrs. and SS energy: 3.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -511.360410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.360410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.880264 (E_RNA)
where:
Base-Base interactions energy: -346.852
where: short stacking energy: -149.315
Base-Backbone interact. energy: -0.432
local terms energy: -164.596068
where:
bonds (distance) C4'-P energy: -32.541
bonds (distance) P-C4' energy: -31.272
flat angles C4'-P-C4' energy: -37.539
flat angles P-C4'-P energy: -21.695
tors. eta vs tors. theta energy: -41.549
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: 3, replica: 9
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -514.893237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.893237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.623496 (E_RNA)
where:
Base-Base interactions energy: -363.198
where: short stacking energy: -140.150
Base-Backbone interact. energy: -0.855
local terms energy: -151.570981
where:
bonds (distance) C4'-P energy: -28.364
bonds (distance) P-C4' energy: -30.901
flat angles C4'-P-C4' energy: -36.717
flat angles P-C4'-P energy: -18.259
tors. eta vs tors. theta energy: -37.329
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -488.358226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.358226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.526495 (E_RNA)
where:
Base-Base interactions energy: -350.093
where: short stacking energy: -142.016
Base-Backbone interact. energy: 0.933
local terms energy: -145.365967
where:
bonds (distance) C4'-P energy: -24.212
bonds (distance) P-C4' energy: -30.891
flat angles C4'-P-C4' energy: -28.152
flat angles P-C4'-P energy: -26.394
tors. eta vs tors. theta energy: -35.717
Dist. restrs. and SS energy: 6.168 (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: 8
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -488.304851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.304851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.722609 (E_RNA)
where:
Base-Base interactions energy: -329.953
where: short stacking energy: -137.051
Base-Backbone interact. energy: -1.399
local terms energy: -157.370548
where:
bonds (distance) C4'-P energy: -33.254
bonds (distance) P-C4' energy: -31.146
flat angles C4'-P-C4' energy: -37.670
flat angles P-C4'-P energy: -20.346
tors. eta vs tors. theta energy: -34.955
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: 2
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -475.353920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.353920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.553452 (E_RNA)
where:
Base-Base interactions energy: -338.118
where: short stacking energy: -136.534
Base-Backbone interact. energy: -1.211
local terms energy: -136.224630
where:
bonds (distance) C4'-P energy: -24.831
bonds (distance) P-C4' energy: -31.867
flat angles C4'-P-C4' energy: -30.108
flat angles P-C4'-P energy: -17.403
tors. eta vs tors. theta energy: -32.016
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -459.745612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.745612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.417068 (E_RNA)
where:
Base-Base interactions energy: -321.895
where: short stacking energy: -123.787
Base-Backbone interact. energy: -0.744
local terms energy: -137.778280
where:
bonds (distance) C4'-P energy: -32.817
bonds (distance) P-C4' energy: -24.418
flat angles C4'-P-C4' energy: -28.340
flat angles P-C4'-P energy: -22.272
tors. eta vs tors. theta energy: -29.931
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -430.775880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.775880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.400237 (E_RNA)
where:
Base-Base interactions energy: -318.432
where: short stacking energy: -130.882
Base-Backbone interact. energy: 0.068
local terms energy: -118.036287
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -27.620
flat angles P-C4'-P energy: -6.015
tors. eta vs tors. theta energy: -31.869
Dist. restrs. and SS energy: 5.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -431.380926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.380926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.028707 (E_RNA)
where:
Base-Base interactions energy: -308.457
where: short stacking energy: -114.564
Base-Backbone interact. energy: -0.416
local terms energy: -123.155672
where:
bonds (distance) C4'-P energy: -25.351
bonds (distance) P-C4' energy: -28.895
flat angles C4'-P-C4' energy: -28.085
flat angles P-C4'-P energy: -12.010
tors. eta vs tors. theta energy: -28.815
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: 6
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -422.247462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.247462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.621574 (E_RNA)
where:
Base-Base interactions energy: -292.275
where: short stacking energy: -111.224
Base-Backbone interact. energy: 0.341
local terms energy: -130.687908
where:
bonds (distance) C4'-P energy: -28.642
bonds (distance) P-C4' energy: -27.227
flat angles C4'-P-C4' energy: -28.919
flat angles P-C4'-P energy: -17.254
tors. eta vs tors. theta energy: -28.645
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: 1, replica: 1
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -544.123777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.123777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.784303 (E_RNA)
where:
Base-Base interactions energy: -375.777
where: short stacking energy: -162.262
Base-Backbone interact. energy: -0.561
local terms energy: -171.446211
where:
bonds (distance) C4'-P energy: -36.480
bonds (distance) P-C4' energy: -31.302
flat angles C4'-P-C4' energy: -36.760
flat angles P-C4'-P energy: -20.031
tors. eta vs tors. theta energy: -46.873
Dist. restrs. and SS energy: 3.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -527.347115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.347115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.285012 (E_RNA)
where:
Base-Base interactions energy: -379.613
where: short stacking energy: -139.613
Base-Backbone interact. energy: -0.459
local terms energy: -148.213530
where:
bonds (distance) C4'-P energy: -31.843
bonds (distance) P-C4' energy: -27.339
flat angles C4'-P-C4' energy: -33.204
flat angles P-C4'-P energy: -19.184
tors. eta vs tors. theta energy: -36.644
Dist. restrs. and SS energy: 0.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -508.687681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.687681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.879063 (E_RNA)
where:
Base-Base interactions energy: -342.894
where: short stacking energy: -133.781
Base-Backbone interact. energy: -2.585
local terms energy: -163.400811
where:
bonds (distance) C4'-P energy: -31.564
bonds (distance) P-C4' energy: -33.404
flat angles C4'-P-C4' energy: -37.717
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -35.202
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -520.510236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.510236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.782274 (E_RNA)
where:
Base-Base interactions energy: -349.200
where: short stacking energy: -149.379
Base-Backbone interact. energy: -0.887
local terms energy: -170.694891
where:
bonds (distance) C4'-P energy: -34.873
bonds (distance) P-C4' energy: -34.463
flat angles C4'-P-C4' energy: -36.695
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -42.285
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -486.247850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.247850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.658371 (E_RNA)
where:
Base-Base interactions energy: -338.137
where: short stacking energy: -134.558
Base-Backbone interact. energy: 1.335
local terms energy: -155.856521
where:
bonds (distance) C4'-P energy: -31.755
bonds (distance) P-C4' energy: -31.311
flat angles C4'-P-C4' energy: -35.079
flat angles P-C4'-P energy: -18.550
tors. eta vs tors. theta energy: -39.162
Dist. restrs. and SS energy: 6.411 (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: 3
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -461.453924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.453924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.808143 (E_RNA)
where:
Base-Base interactions energy: -318.484
where: short stacking energy: -124.602
Base-Backbone interact. energy: -0.303
local terms energy: -143.021519
where:
bonds (distance) C4'-P energy: -30.807
bonds (distance) P-C4' energy: -27.124
flat angles C4'-P-C4' energy: -30.206
flat angles P-C4'-P energy: -20.741
tors. eta vs tors. theta energy: -34.143
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: 7, replica: 2
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -462.715456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.715456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.873371 (E_RNA)
where:
Base-Base interactions energy: -326.182
where: short stacking energy: -137.747
Base-Backbone interact. energy: -0.758
local terms energy: -135.933508
where:
bonds (distance) C4'-P energy: -26.685
bonds (distance) P-C4' energy: -30.450
flat angles C4'-P-C4' energy: -34.031
flat angles P-C4'-P energy: -11.929
tors. eta vs tors. theta energy: -32.839
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: 8, replica: 4
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -439.494091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.494091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.670508 (E_RNA)
where:
Base-Base interactions energy: -304.887
where: short stacking energy: -119.442
Base-Backbone interact. energy: -2.171
local terms energy: -132.612428
where:
bonds (distance) C4'-P energy: -20.267
bonds (distance) P-C4' energy: -35.691
flat angles C4'-P-C4' energy: -26.523
flat angles P-C4'-P energy: -20.230
tors. eta vs tors. theta energy: -29.902
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -444.144218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.144218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.525990 (E_RNA)
where:
Base-Base interactions energy: -317.339
where: short stacking energy: -115.419
Base-Backbone interact. energy: 0.271
local terms energy: -129.458683
where:
bonds (distance) C4'-P energy: -27.715
bonds (distance) P-C4' energy: -28.844
flat angles C4'-P-C4' energy: -36.299
flat angles P-C4'-P energy: -9.379
tors. eta vs tors. theta energy: -27.221
Dist. restrs. and SS energy: 2.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -432.382230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.382230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.563479 (E_RNA)
where:
Base-Base interactions energy: -295.859
where: short stacking energy: -109.758
Base-Backbone interact. energy: 0.131
local terms energy: -136.835326
where:
bonds (distance) C4'-P energy: -28.714
bonds (distance) P-C4' energy: -33.108
flat angles C4'-P-C4' energy: -33.142
flat angles P-C4'-P energy: -18.704
tors. eta vs tors. theta energy: -23.168
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -540.433609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.433609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.080067 (E_RNA)
where:
Base-Base interactions energy: -371.748
where: short stacking energy: -151.326
Base-Backbone interact. energy: -0.245
local terms energy: -172.087375
where:
bonds (distance) C4'-P energy: -35.053
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -35.068
flat angles P-C4'-P energy: -26.786
tors. eta vs tors. theta energy: -44.669
Dist. restrs. and SS energy: 3.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -515.404947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.404947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.974770 (E_RNA)
where:
Base-Base interactions energy: -361.447
where: short stacking energy: -138.698
Base-Backbone interact. energy: -0.524
local terms energy: -154.002975
where:
bonds (distance) C4'-P energy: -34.340
bonds (distance) P-C4' energy: -29.997
flat angles C4'-P-C4' energy: -28.815
flat angles P-C4'-P energy: -22.915
tors. eta vs tors. theta energy: -37.936
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: 3, replica: 8
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -517.630587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.630587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.102415 (E_RNA)
where:
Base-Base interactions energy: -358.790
where: short stacking energy: -142.553
Base-Backbone interact. energy: -0.701
local terms energy: -158.612030
where:
bonds (distance) C4'-P energy: -35.590
bonds (distance) P-C4' energy: -34.406
flat angles C4'-P-C4' energy: -32.301
flat angles P-C4'-P energy: -24.187
tors. eta vs tors. theta energy: -32.128
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -503.718884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.718884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.073300 (E_RNA)
where:
Base-Base interactions energy: -349.071
where: short stacking energy: -136.824
Base-Backbone interact. energy: -1.566
local terms energy: -153.435787
where:
bonds (distance) C4'-P energy: -23.729
bonds (distance) P-C4' energy: -31.368
flat angles C4'-P-C4' energy: -36.020
flat angles P-C4'-P energy: -18.824
tors. eta vs tors. theta energy: -43.495
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: 36
Temperature: 1.100000
Total energy: -471.332012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.332012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.413861 (E_RNA)
where:
Base-Base interactions energy: -331.256
where: short stacking energy: -133.025
Base-Backbone interact. energy: 0.766
local terms energy: -140.924178
where:
bonds (distance) C4'-P energy: -27.406
bonds (distance) P-C4' energy: -23.846
flat angles C4'-P-C4' energy: -31.062
flat angles P-C4'-P energy: -23.204
tors. eta vs tors. theta energy: -35.406
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: 7
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -471.915004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.915004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.883041 (E_RNA)
where:
Base-Base interactions energy: -335.591
where: short stacking energy: -130.379
Base-Backbone interact. energy: 1.015
local terms energy: -143.306802
where:
bonds (distance) C4'-P energy: -25.726
bonds (distance) P-C4' energy: -31.109
flat angles C4'-P-C4' energy: -30.367
flat angles P-C4'-P energy: -21.040
tors. eta vs tors. theta energy: -35.065
Dist. restrs. and SS energy: 5.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -456.699194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.699194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.113222 (E_RNA)
where:
Base-Base interactions energy: -316.593
where: short stacking energy: -127.880
Base-Backbone interact. energy: -0.147
local terms energy: -140.373467
where:
bonds (distance) C4'-P energy: -32.068
bonds (distance) P-C4' energy: -28.550
flat angles C4'-P-C4' energy: -26.014
flat angles P-C4'-P energy: -20.257
tors. eta vs tors. theta energy: -33.486
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: 8, replica: 2
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -457.375663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.375663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.878019 (E_RNA)
where:
Base-Base interactions energy: -314.610
where: short stacking energy: -126.407
Base-Backbone interact. energy: -0.937
local terms energy: -142.330676
where:
bonds (distance) C4'-P energy: -25.500
bonds (distance) P-C4' energy: -30.276
flat angles C4'-P-C4' energy: -33.065
flat angles P-C4'-P energy: -20.786
tors. eta vs tors. theta energy: -32.704
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: 6
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -438.130687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.130687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.409461 (E_RNA)
where:
Base-Base interactions energy: -308.263
where: short stacking energy: -121.306
Base-Backbone interact. energy: -0.346
local terms energy: -129.800277
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -28.775
flat angles C4'-P-C4' energy: -25.992
flat angles P-C4'-P energy: -18.031
tors. eta vs tors. theta energy: -28.748
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -426.818595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.818595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.843342 (E_RNA)
where:
Base-Base interactions energy: -302.067
where: short stacking energy: -107.154
Base-Backbone interact. energy: -0.267
local terms energy: -127.508790
where:
bonds (distance) C4'-P energy: -28.196
bonds (distance) P-C4' energy: -24.841
flat angles C4'-P-C4' energy: -28.392
flat angles P-C4'-P energy: -14.879
tors. eta vs tors. theta energy: -31.201
Dist. restrs. and SS energy: 3.025 (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: 1
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -539.907459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.907459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.718496 (E_RNA)
where:
Base-Base interactions energy: -367.811
where: short stacking energy: -144.984
Base-Backbone interact. energy: -1.158
local terms energy: -173.750376
where:
bonds (distance) C4'-P energy: -27.987
bonds (distance) P-C4' energy: -37.068
flat angles C4'-P-C4' energy: -38.180
flat angles P-C4'-P energy: -28.006
tors. eta vs tors. theta energy: -42.509
Dist. restrs. and SS energy: 2.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -542.711501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.711501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.316286 (E_RNA)
where:
Base-Base interactions energy: -385.628
where: short stacking energy: -151.816
Base-Backbone interact. energy: -0.305
local terms energy: -157.383980
where:
bonds (distance) C4'-P energy: -29.422
bonds (distance) P-C4' energy: -35.039
flat angles C4'-P-C4' energy: -31.502
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -41.357
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: 3, replica: 9
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -519.491549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.491549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.051369 (E_RNA)
where:
Base-Base interactions energy: -357.453
where: short stacking energy: -133.192
Base-Backbone interact. energy: -0.736
local terms energy: -161.861617
where:
bonds (distance) C4'-P energy: -31.234
bonds (distance) P-C4' energy: -35.600
flat angles C4'-P-C4' energy: -37.767
flat angles P-C4'-P energy: -22.844
tors. eta vs tors. theta energy: -34.415
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: 4, replica: 10
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -506.432203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.432203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.111230 (E_RNA)
where:
Base-Base interactions energy: -343.667
where: short stacking energy: -130.540
Base-Backbone interact. energy: -0.611
local terms energy: -162.833059
where:
bonds (distance) C4'-P energy: -33.619
bonds (distance) P-C4' energy: -33.690
flat angles C4'-P-C4' energy: -35.811
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -38.641
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -448.202982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.202982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.733720 (E_RNA)
where:
Base-Base interactions energy: -320.487
where: short stacking energy: -122.705
Base-Backbone interact. energy: -0.052
local terms energy: -128.194264
where:
bonds (distance) C4'-P energy: -22.664
bonds (distance) P-C4' energy: -28.026
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -6.877
tors. eta vs tors. theta energy: -36.280
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: 6, replica: 4
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -464.132373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.132373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.402172 (E_RNA)
where:
Base-Base interactions energy: -310.911
where: short stacking energy: -123.906
Base-Backbone interact. energy: -0.356
local terms energy: -153.134766
where:
bonds (distance) C4'-P energy: -29.239
bonds (distance) P-C4' energy: -33.358
flat angles C4'-P-C4' energy: -36.638
flat angles P-C4'-P energy: -22.331
tors. eta vs tors. theta energy: -31.569
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -461.282261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.282261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.047478 (E_RNA)
where:
Base-Base interactions energy: -330.237
where: short stacking energy: -130.088
Base-Backbone interact. energy: -1.254
local terms energy: -137.555809
where:
bonds (distance) C4'-P energy: -28.659
bonds (distance) P-C4' energy: -30.453
flat angles C4'-P-C4' energy: -33.782
flat angles P-C4'-P energy: -12.661
tors. eta vs tors. theta energy: -32.002
Dist. restrs. and SS energy: 7.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -443.858033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.858033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.217872 (E_RNA)
where:
Base-Base interactions energy: -328.337
where: short stacking energy: -133.311
Base-Backbone interact. energy: -0.746
local terms energy: -115.135005
where:
bonds (distance) C4'-P energy: -23.448
bonds (distance) P-C4' energy: -14.737
flat angles C4'-P-C4' energy: -28.715
flat angles P-C4'-P energy: -19.041
tors. eta vs tors. theta energy: -29.194
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: 6
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -415.203670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.203670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.820992 (E_RNA)
where:
Base-Base interactions energy: -302.576
where: short stacking energy: -124.137
Base-Backbone interact. energy: 0.123
local terms energy: -113.367712
where:
bonds (distance) C4'-P energy: -19.424
bonds (distance) P-C4' energy: -25.684
flat angles C4'-P-C4' energy: -18.476
flat angles P-C4'-P energy: -16.517
tors. eta vs tors. theta energy: -33.266
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -429.924310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.924310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.462331 (E_RNA)
where:
Base-Base interactions energy: -311.245
where: short stacking energy: -121.700
Base-Backbone interact. energy: -0.813
local terms energy: -119.404146
where:
bonds (distance) C4'-P energy: -20.425
bonds (distance) P-C4' energy: -28.393
flat angles C4'-P-C4' energy: -23.825
flat angles P-C4'-P energy: -19.586
tors. eta vs tors. theta energy: -27.175
Dist. restrs. and SS energy: 1.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -541.873661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.873661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.655195 (E_RNA)
where:
Base-Base interactions energy: -373.297
where: short stacking energy: -151.067
Base-Backbone interact. energy: -1.506
local terms energy: -169.851310
where:
bonds (distance) C4'-P energy: -28.157
bonds (distance) P-C4' energy: -37.397
flat angles C4'-P-C4' energy: -41.494
flat angles P-C4'-P energy: -17.790
tors. eta vs tors. theta energy: -45.012
Dist. restrs. and SS energy: 2.782 (S_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: 38
Temperature: 0.950000
Total energy: -537.359898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.359898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.637315 (E_RNA)
where:
Base-Base interactions energy: -369.473
where: short stacking energy: -144.366
Base-Backbone interact. energy: -1.479
local terms energy: -166.685638
where:
bonds (distance) C4'-P energy: -34.679
bonds (distance) P-C4' energy: -26.679
flat angles C4'-P-C4' energy: -36.279
flat angles P-C4'-P energy: -29.704
tors. eta vs tors. theta energy: -39.345
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -516.301029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.301029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.362462 (E_RNA)
where:
Base-Base interactions energy: -372.501
where: short stacking energy: -151.669
Base-Backbone interact. energy: -1.203
local terms energy: -142.658452
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -32.662
flat angles C4'-P-C4' energy: -30.995
flat angles P-C4'-P energy: -11.548
tors. eta vs tors. theta energy: -40.930
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -501.855646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.855646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.202100 (E_RNA)
where:
Base-Base interactions energy: -347.869
where: short stacking energy: -143.466
Base-Backbone interact. energy: -0.918
local terms energy: -153.415252
where:
bonds (distance) C4'-P energy: -30.673
bonds (distance) P-C4' energy: -31.651
flat angles C4'-P-C4' energy: -30.708
flat angles P-C4'-P energy: -16.616
tors. eta vs tors. theta energy: -43.767
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -461.752845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.752845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.078693 (E_RNA)
where:
Base-Base interactions energy: -319.731
where: short stacking energy: -128.770
Base-Backbone interact. energy: -0.258
local terms energy: -142.089954
where:
bonds (distance) C4'-P energy: -33.641
bonds (distance) P-C4' energy: -31.578
flat angles C4'-P-C4' energy: -30.338
flat angles P-C4'-P energy: -15.608
tors. eta vs tors. theta energy: -30.925
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -479.348957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.348957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.023780 (E_RNA)
where:
Base-Base interactions energy: -320.522
where: short stacking energy: -128.649
Base-Backbone interact. energy: 1.831
local terms energy: -161.332280
where:
bonds (distance) C4'-P energy: -29.217
bonds (distance) P-C4' energy: -34.449
flat angles C4'-P-C4' energy: -36.171
flat angles P-C4'-P energy: -26.599
tors. eta vs tors. theta energy: -34.896
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: 7, replica: 2
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -454.647858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.647858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.830753 (E_RNA)
where:
Base-Base interactions energy: -314.022
where: short stacking energy: -123.454
Base-Backbone interact. energy: 2.386
local terms energy: -143.195235
where:
bonds (distance) C4'-P energy: -28.640
bonds (distance) P-C4' energy: -29.520
flat angles C4'-P-C4' energy: -33.728
flat angles P-C4'-P energy: -17.232
tors. eta vs tors. theta energy: -34.075
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -430.011912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.011912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.080923 (E_RNA)
where:
Base-Base interactions energy: -319.044
where: short stacking energy: -119.219
Base-Backbone interact. energy: -1.561
local terms energy: -116.475537
where:
bonds (distance) C4'-P energy: -17.953
bonds (distance) P-C4' energy: -28.537
flat angles C4'-P-C4' energy: -25.247
flat angles P-C4'-P energy: -16.847
tors. eta vs tors. theta energy: -27.892
Dist. restrs. and SS energy: 7.069 (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: 6
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -419.719176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.719176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.179343 (E_RNA)
where:
Base-Base interactions energy: -292.572
where: short stacking energy: -107.710
Base-Backbone interact. energy: -0.417
local terms energy: -127.189947
where:
bonds (distance) C4'-P energy: -25.619
bonds (distance) P-C4' energy: -19.811
flat angles C4'-P-C4' energy: -27.440
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -29.913
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -444.842692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.842692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.274751 (E_RNA)
where:
Base-Base interactions energy: -301.531
where: short stacking energy: -107.055
Base-Backbone interact. energy: -1.085
local terms energy: -145.659031
where:
bonds (distance) C4'-P energy: -33.454
bonds (distance) P-C4' energy: -29.023
flat angles C4'-P-C4' energy: -31.079
flat angles P-C4'-P energy: -21.988
tors. eta vs tors. theta energy: -30.114
Dist. restrs. and SS energy: 3.432 (S_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: 39
Temperature: 0.900000
Total energy: -531.189342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.189342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.605088 (E_RNA)
where:
Base-Base interactions energy: -367.308
where: short stacking energy: -134.980
Base-Backbone interact. energy: -1.013
local terms energy: -166.284078
where:
bonds (distance) C4'-P energy: -31.557
bonds (distance) P-C4' energy: -33.080
flat angles C4'-P-C4' energy: -36.655
flat angles P-C4'-P energy: -23.980
tors. eta vs tors. theta energy: -41.013
Dist. restrs. and SS energy: 3.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -524.842208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.842208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.143330 (E_RNA)
where:
Base-Base interactions energy: -358.587
where: short stacking energy: -147.976
Base-Backbone interact. energy: -0.809
local terms energy: -165.746810
where:
bonds (distance) C4'-P energy: -25.385
bonds (distance) P-C4' energy: -36.400
flat angles C4'-P-C4' energy: -35.750
flat angles P-C4'-P energy: -27.148
tors. eta vs tors. theta energy: -41.064
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: 39
Temperature: 1.000000
Total energy: -535.245790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.245790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.872296 (E_RNA)
where:
Base-Base interactions energy: -374.894
where: short stacking energy: -148.132
Base-Backbone interact. energy: -0.560
local terms energy: -160.418746
where:
bonds (distance) C4'-P energy: -31.291
bonds (distance) P-C4' energy: -33.536
flat angles C4'-P-C4' energy: -31.975
flat angles P-C4'-P energy: -22.211
tors. eta vs tors. theta energy: -41.406
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: 4, replica: 3
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -467.958800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.958800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.714799 (E_RNA)
where:
Base-Base interactions energy: -334.126
where: short stacking energy: -123.175
Base-Backbone interact. energy: 0.332
local terms energy: -134.920840
where:
bonds (distance) C4'-P energy: -29.451
bonds (distance) P-C4' energy: -29.445
flat angles C4'-P-C4' energy: -29.149
flat angles P-C4'-P energy: -16.979
tors. eta vs tors. theta energy: -29.897
Dist. restrs. and SS energy: 0.756 (S_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: 39
Temperature: 1.100000
Total energy: -488.537275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.537275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.906087 (E_RNA)
where:
Base-Base interactions energy: -347.775
where: short stacking energy: -130.023
Base-Backbone interact. energy: -1.116
local terms energy: -140.014502
where:
bonds (distance) C4'-P energy: -32.171
bonds (distance) P-C4' energy: -23.093
flat angles C4'-P-C4' energy: -31.955
flat angles P-C4'-P energy: -16.561
tors. eta vs tors. theta energy: -36.235
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -478.574512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.574512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.012032 (E_RNA)
where:
Base-Base interactions energy: -335.010
where: short stacking energy: -131.210
Base-Backbone interact. energy: -0.480
local terms energy: -143.521956
where:
bonds (distance) C4'-P energy: -27.208
bonds (distance) P-C4' energy: -28.275
flat angles C4'-P-C4' energy: -32.884
flat angles P-C4'-P energy: -18.312
tors. eta vs tors. theta energy: -36.844
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: 4
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -474.413510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.413510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.960262 (E_RNA)
where:
Base-Base interactions energy: -323.584
where: short stacking energy: -132.349
Base-Backbone interact. energy: -0.929
local terms energy: -150.447007
where:
bonds (distance) C4'-P energy: -29.698
bonds (distance) P-C4' energy: -26.849
flat angles C4'-P-C4' energy: -34.527
flat angles P-C4'-P energy: -19.226
tors. eta vs tors. theta energy: -40.146
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: 8, replica: 7
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -418.668465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.668465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.443356 (E_RNA)
where:
Base-Base interactions energy: -290.553
where: short stacking energy: -98.713
Base-Backbone interact. energy: -1.033
local terms energy: -132.857868
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -26.645
flat angles C4'-P-C4' energy: -30.869
flat angles P-C4'-P energy: -20.461
tors. eta vs tors. theta energy: -27.361
Dist. restrs. and SS energy: 5.775 (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: 6
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -383.770395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.770395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.287930 (E_RNA)
where:
Base-Base interactions energy: -267.770
where: short stacking energy: -108.218
Base-Backbone interact. energy: -0.225
local terms energy: -119.293011
where:
bonds (distance) C4'-P energy: -30.763
bonds (distance) P-C4' energy: -23.744
flat angles C4'-P-C4' energy: -17.835
flat angles P-C4'-P energy: -16.498
tors. eta vs tors. theta energy: -30.453
Dist. restrs. and SS energy: 3.518 (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: 5
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -424.340652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.340652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.133532 (E_RNA)
where:
Base-Base interactions energy: -306.363
where: short stacking energy: -123.198
Base-Backbone interact. energy: 4.937
local terms energy: -123.707112
where:
bonds (distance) C4'-P energy: -25.322
bonds (distance) P-C4' energy: -27.442
flat angles C4'-P-C4' energy: -24.822
flat angles P-C4'-P energy: -14.587
tors. eta vs tors. theta energy: -31.533
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: 9
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -534.113478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.113478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.280821 (E_RNA)
where:
Base-Base interactions energy: -375.006
where: short stacking energy: -154.624
Base-Backbone interact. energy: -0.407
local terms energy: -158.867619
where:
bonds (distance) C4'-P energy: -29.477
bonds (distance) P-C4' energy: -35.455
flat angles C4'-P-C4' energy: -30.326
flat angles P-C4'-P energy: -25.248
tors. eta vs tors. theta energy: -38.362
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -527.480417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.480417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.456458 (E_RNA)
where:
Base-Base interactions energy: -360.891
where: short stacking energy: -145.853
Base-Backbone interact. energy: -1.214
local terms energy: -168.351838
where:
bonds (distance) C4'-P energy: -31.863
bonds (distance) P-C4' energy: -27.249
flat angles C4'-P-C4' energy: -40.823
flat angles P-C4'-P energy: -27.627
tors. eta vs tors. theta energy: -40.790
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: 3, replica: 8
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -533.549944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.549944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.775796 (E_RNA)
where:
Base-Base interactions energy: -375.023
where: short stacking energy: -145.645
Base-Backbone interact. energy: -1.434
local terms energy: -157.319156
where:
bonds (distance) C4'-P energy: -25.485
bonds (distance) P-C4' energy: -27.870
flat angles C4'-P-C4' energy: -39.304
flat angles P-C4'-P energy: -18.623
tors. eta vs tors. theta energy: -46.038
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: 3
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -471.003007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.003007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.155116 (E_RNA)
where:
Base-Base interactions energy: -320.956
where: short stacking energy: -134.721
Base-Backbone interact. energy: -1.042
local terms energy: -149.157198
where:
bonds (distance) C4'-P energy: -24.312
bonds (distance) P-C4' energy: -28.896
flat angles C4'-P-C4' energy: -37.082
flat angles P-C4'-P energy: -24.492
tors. eta vs tors. theta energy: -34.375
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: 10
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -500.152261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.152261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.555950 (E_RNA)
where:
Base-Base interactions energy: -354.053
where: short stacking energy: -136.289
Base-Backbone interact. energy: -1.061
local terms energy: -145.441910
where:
bonds (distance) C4'-P energy: -25.907
bonds (distance) P-C4' energy: -35.042
flat angles C4'-P-C4' energy: -31.365
flat angles P-C4'-P energy: -13.306
tors. eta vs tors. theta energy: -39.822
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: 6, replica: 2
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -484.220482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.220482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.315448 (E_RNA)
where:
Base-Base interactions energy: -343.062
where: short stacking energy: -129.624
Base-Backbone interact. energy: -0.690
local terms energy: -140.563140
where:
bonds (distance) C4'-P energy: -35.885
bonds (distance) P-C4' energy: -32.032
flat angles C4'-P-C4' energy: -30.512
flat angles P-C4'-P energy: -11.202
tors. eta vs tors. theta energy: -30.931
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: 4
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -469.535289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.535289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.767678 (E_RNA)
where:
Base-Base interactions energy: -329.223
where: short stacking energy: -128.609
Base-Backbone interact. energy: 0.329
local terms energy: -140.873840
where:
bonds (distance) C4'-P energy: -31.780
bonds (distance) P-C4' energy: -32.602
flat angles C4'-P-C4' energy: -26.491
flat angles P-C4'-P energy: -13.597
tors. eta vs tors. theta energy: -36.404
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: 8, replica: 7
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -448.635589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.635589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.804241 (E_RNA)
where:
Base-Base interactions energy: -310.458
where: short stacking energy: -122.880
Base-Backbone interact. energy: -1.298
local terms energy: -143.049087
where:
bonds (distance) C4'-P energy: -29.777
bonds (distance) P-C4' energy: -21.183
flat angles C4'-P-C4' energy: -33.199
flat angles P-C4'-P energy: -21.978
tors. eta vs tors. theta energy: -36.913
Dist. restrs. and SS energy: 6.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -428.407112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.407112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.596489 (E_RNA)
where:
Base-Base interactions energy: -310.517
where: short stacking energy: -122.738
Base-Backbone interact. energy: -0.243
local terms energy: -117.836681
where:
bonds (distance) C4'-P energy: -20.839
bonds (distance) P-C4' energy: -26.484
flat angles C4'-P-C4' energy: -22.779
flat angles P-C4'-P energy: -12.136
tors. eta vs tors. theta energy: -35.598
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: 6
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -389.726727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.726727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.097524 (E_RNA)
where:
Base-Base interactions energy: -271.754
where: short stacking energy: -107.569
Base-Backbone interact. energy: -0.300
local terms energy: -122.043655
where:
bonds (distance) C4'-P energy: -34.161
bonds (distance) P-C4' energy: -21.400
flat angles C4'-P-C4' energy: -25.560
flat angles P-C4'-P energy: -15.654
tors. eta vs tors. theta energy: -25.269
Dist. restrs. and SS energy: 4.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -534.564871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.564871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.828772 (E_RNA)
where:
Base-Base interactions energy: -363.257
where: short stacking energy: -156.141
Base-Backbone interact. energy: -0.372
local terms energy: -171.199709
where:
bonds (distance) C4'-P energy: -35.214
bonds (distance) P-C4' energy: -31.252
flat angles C4'-P-C4' energy: -34.245
flat angles P-C4'-P energy: -28.459
tors. eta vs tors. theta energy: -42.030
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: 2, replica: 1
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -525.651390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.651390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.763815 (E_RNA)
where:
Base-Base interactions energy: -353.666
where: short stacking energy: -138.036
Base-Backbone interact. energy: -0.283
local terms energy: -174.814692
where:
bonds (distance) C4'-P energy: -35.368
bonds (distance) P-C4' energy: -34.862
flat angles C4'-P-C4' energy: -37.712
flat angles P-C4'-P energy: -21.184
tors. eta vs tors. theta energy: -45.688
Dist. restrs. and SS energy: 3.112 (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: 8
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -534.225727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.225727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.804197 (E_RNA)
where:
Base-Base interactions energy: -371.641
where: short stacking energy: -144.153
Base-Backbone interact. energy: 1.472
local terms energy: -164.634644
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -32.646
flat angles C4'-P-C4' energy: -35.601
flat angles P-C4'-P energy: -23.671
tors. eta vs tors. theta energy: -46.176
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: 4, replica: 10
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -522.490714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.490714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.816470 (E_RNA)
where:
Base-Base interactions energy: -360.767
where: short stacking energy: -135.924
Base-Backbone interact. energy: -1.465
local terms energy: -160.585161
where:
bonds (distance) C4'-P energy: -30.646
bonds (distance) P-C4' energy: -35.660
flat angles C4'-P-C4' energy: -33.273
flat angles P-C4'-P energy: -23.604
tors. eta vs tors. theta energy: -37.401
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: 3
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -467.759063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.759063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.987557 (E_RNA)
where:
Base-Base interactions energy: -318.717
where: short stacking energy: -115.709
Base-Backbone interact. energy: -0.358
local terms energy: -148.912306
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -36.702
flat angles C4'-P-C4' energy: -38.015
flat angles P-C4'-P energy: -15.160
tors. eta vs tors. theta energy: -33.077
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -455.721222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.721222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.137321 (E_RNA)
where:
Base-Base interactions energy: -320.249
where: short stacking energy: -124.794
Base-Backbone interact. energy: 0.487
local terms energy: -136.375010
where:
bonds (distance) C4'-P energy: -32.577
bonds (distance) P-C4' energy: -26.940
flat angles C4'-P-C4' energy: -24.419
flat angles P-C4'-P energy: -21.554
tors. eta vs tors. theta energy: -30.885
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: 7, replica: 2
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -463.944070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.944070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.031032 (E_RNA)
where:
Base-Base interactions energy: -315.826
where: short stacking energy: -108.298
Base-Backbone interact. energy: -1.669
local terms energy: -146.536573
where:
bonds (distance) C4'-P energy: -26.125
bonds (distance) P-C4' energy: -30.310
flat angles C4'-P-C4' energy: -30.888
flat angles P-C4'-P energy: -26.190
tors. eta vs tors. theta energy: -33.023
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: 41
Temperature: 1.250000
Total energy: -461.657932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.657932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.055046 (E_RNA)
where:
Base-Base interactions energy: -328.179
where: short stacking energy: -123.791
Base-Backbone interact. energy: -1.505
local terms energy: -132.370669
where:
bonds (distance) C4'-P energy: -22.658
bonds (distance) P-C4' energy: -27.226
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -15.654
tors. eta vs tors. theta energy: -36.109
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: 9, replica: 7
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -431.291307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.291307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.858507 (E_RNA)
where:
Base-Base interactions energy: -308.472
where: short stacking energy: -110.993
Base-Backbone interact. energy: 0.653
local terms energy: -128.040410
where:
bonds (distance) C4'-P energy: -30.875
bonds (distance) P-C4' energy: -31.911
flat angles C4'-P-C4' energy: -23.839
flat angles P-C4'-P energy: -15.243
tors. eta vs tors. theta energy: -26.172
Dist. restrs. and SS energy: 4.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -413.912409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.912409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.836163 (E_RNA)
where:
Base-Base interactions energy: -294.524
where: short stacking energy: -115.006
Base-Backbone interact. energy: -0.304
local terms energy: -120.008352
where:
bonds (distance) C4'-P energy: -22.796
bonds (distance) P-C4' energy: -22.625
flat angles C4'-P-C4' energy: -26.244
flat angles P-C4'-P energy: -18.056
tors. eta vs tors. theta energy: -30.287
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: 1, replica: 1
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -529.377896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.377896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.681132 (E_RNA)
where:
Base-Base interactions energy: -367.488
where: short stacking energy: -146.825
Base-Backbone interact. energy: -0.678
local terms energy: -164.515285
where:
bonds (distance) C4'-P energy: -34.377
bonds (distance) P-C4' energy: -35.893
flat angles C4'-P-C4' energy: -28.911
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -43.384
Dist. restrs. and SS energy: 3.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -513.554548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.554548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.998871 (E_RNA)
where:
Base-Base interactions energy: -359.754
where: short stacking energy: -150.894
Base-Backbone interact. energy: -0.773
local terms energy: -153.471264
where:
bonds (distance) C4'-P energy: -28.117
bonds (distance) P-C4' energy: -36.806
flat angles C4'-P-C4' energy: -34.426
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -33.957
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -523.780183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.780183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.422886 (E_RNA)
where:
Base-Base interactions energy: -364.127
where: short stacking energy: -147.979
Base-Backbone interact. energy: -0.760
local terms energy: -159.536224
where:
bonds (distance) C4'-P energy: -31.386
bonds (distance) P-C4' energy: -30.607
flat angles C4'-P-C4' energy: -35.344
flat angles P-C4'-P energy: -19.844
tors. eta vs tors. theta energy: -42.355
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: 4, replica: 8
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -522.368413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.368413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.800200 (E_RNA)
where:
Base-Base interactions energy: -364.102
where: short stacking energy: -142.223
Base-Backbone interact. energy: -0.515
local terms energy: -158.183116
where:
bonds (distance) C4'-P energy: -26.019
bonds (distance) P-C4' energy: -31.625
flat angles C4'-P-C4' energy: -37.181
flat angles P-C4'-P energy: -19.631
tors. eta vs tors. theta energy: -43.726
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: 4
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -489.099346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.099346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.258407 (E_RNA)
where:
Base-Base interactions energy: -342.556
where: short stacking energy: -127.368
Base-Backbone interact. energy: 0.062
local terms energy: -146.764504
where:
bonds (distance) C4'-P energy: -28.910
bonds (distance) P-C4' energy: -32.655
flat angles C4'-P-C4' energy: -31.756
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -32.144
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: 6, replica: 3
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -448.875195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.875195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.078524 (E_RNA)
where:
Base-Base interactions energy: -319.753
where: short stacking energy: -131.328
Base-Backbone interact. energy: -0.359
local terms energy: -128.966845
where:
bonds (distance) C4'-P energy: -22.789
bonds (distance) P-C4' energy: -30.182
flat angles C4'-P-C4' energy: -35.341
flat angles P-C4'-P energy: -11.246
tors. eta vs tors. theta energy: -29.408
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: 5
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -459.201967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.201967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.483861 (E_RNA)
where:
Base-Base interactions energy: -320.157
where: short stacking energy: -118.308
Base-Backbone interact. energy: -0.611
local terms energy: -138.716131
where:
bonds (distance) C4'-P energy: -24.727
bonds (distance) P-C4' energy: -31.181
flat angles C4'-P-C4' energy: -32.126
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: -30.094
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: 2
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -454.906494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.906494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.175575 (E_RNA)
where:
Base-Base interactions energy: -325.032
where: short stacking energy: -127.518
Base-Backbone interact. energy: 0.701
local terms energy: -130.844735
where:
bonds (distance) C4'-P energy: -29.632
bonds (distance) P-C4' energy: -25.684
flat angles C4'-P-C4' energy: -25.330
flat angles P-C4'-P energy: -23.319
tors. eta vs tors. theta energy: -26.879
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -431.822957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.822957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.273020 (E_RNA)
where:
Base-Base interactions energy: -305.817
where: short stacking energy: -109.289
Base-Backbone interact. energy: -0.243
local terms energy: -132.212454
where:
bonds (distance) C4'-P energy: -28.726
bonds (distance) P-C4' energy: -33.487
flat angles C4'-P-C4' energy: -32.410
flat angles P-C4'-P energy: -9.883
tors. eta vs tors. theta energy: -27.706
Dist. restrs. and SS energy: 6.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -391.944989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.944989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.445350 (E_RNA)
where:
Base-Base interactions energy: -276.337
where: short stacking energy: -99.467
Base-Backbone interact. energy: -1.071
local terms energy: -118.036999
where:
bonds (distance) C4'-P energy: -14.770
bonds (distance) P-C4' energy: -24.935
flat angles C4'-P-C4' energy: -30.849
flat angles P-C4'-P energy: -24.489
tors. eta vs tors. theta energy: -22.993
Dist. restrs. and SS energy: 3.500 (S_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: -530.364971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.364971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.487839 (E_RNA)
where:
Base-Base interactions energy: -366.568
where: short stacking energy: -153.664
Base-Backbone interact. energy: -0.617
local terms energy: -166.302687
where:
bonds (distance) C4'-P energy: -36.983
bonds (distance) P-C4' energy: -33.827
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -24.246
tors. eta vs tors. theta energy: -40.617
Dist. restrs. and SS energy: 3.123 (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: 9
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -516.768673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.768673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.354755 (E_RNA)
where:
Base-Base interactions energy: -349.028
where: short stacking energy: -145.581
Base-Backbone interact. energy: -1.967
local terms energy: -166.359731
where:
bonds (distance) C4'-P energy: -37.457
bonds (distance) P-C4' energy: -30.921
flat angles C4'-P-C4' energy: -35.598
flat angles P-C4'-P energy: -23.069
tors. eta vs tors. theta energy: -39.315
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: 3, replica: 10
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -520.445415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.445415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.544783 (E_RNA)
where:
Base-Base interactions energy: -358.023
where: short stacking energy: -134.895
Base-Backbone interact. energy: -1.107
local terms energy: -161.414414
where:
bonds (distance) C4'-P energy: -32.323
bonds (distance) P-C4' energy: -34.702
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -18.738
tors. eta vs tors. theta energy: -44.548
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: 8
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -519.657790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.657790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.839196 (E_RNA)
where:
Base-Base interactions energy: -362.253
where: short stacking energy: -134.758
Base-Backbone interact. energy: -0.630
local terms energy: -156.955983
where:
bonds (distance) C4'-P energy: -25.463
bonds (distance) P-C4' energy: -29.211
flat angles C4'-P-C4' energy: -35.501
flat angles P-C4'-P energy: -28.508
tors. eta vs tors. theta energy: -38.273
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: 4
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -488.395587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.395587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.633681 (E_RNA)
where:
Base-Base interactions energy: -347.968
where: short stacking energy: -145.863
Base-Backbone interact. energy: 0.875
local terms energy: -141.540482
where:
bonds (distance) C4'-P energy: -24.111
bonds (distance) P-C4' energy: -29.484
flat angles C4'-P-C4' energy: -29.760
flat angles P-C4'-P energy: -17.243
tors. eta vs tors. theta energy: -40.942
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -467.746866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.746866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.848986 (E_RNA)
where:
Base-Base interactions energy: -334.072
where: short stacking energy: -137.329
Base-Backbone interact. energy: 0.229
local terms energy: -134.006269
where:
bonds (distance) C4'-P energy: -28.186
bonds (distance) P-C4' energy: -29.228
flat angles C4'-P-C4' energy: -31.717
flat angles P-C4'-P energy: -14.340
tors. eta vs tors. theta energy: -30.534
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -453.374250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.374250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.137560 (E_RNA)
where:
Base-Base interactions energy: -311.411
where: short stacking energy: -119.656
Base-Backbone interact. energy: -1.408
local terms energy: -141.318458
where:
bonds (distance) C4'-P energy: -27.105
bonds (distance) P-C4' energy: -23.556
flat angles C4'-P-C4' energy: -36.089
flat angles P-C4'-P energy: -22.776
tors. eta vs tors. theta energy: -31.793
Dist. restrs. and SS energy: 0.763 (S_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: 43
Temperature: 1.250000
Total energy: -427.143187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.143187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.364462 (E_RNA)
where:
Base-Base interactions energy: -307.873
where: short stacking energy: -112.047
Base-Backbone interact. energy: -0.602
local terms energy: -124.889255
where:
bonds (distance) C4'-P energy: -17.867
bonds (distance) P-C4' energy: -29.715
flat angles C4'-P-C4' energy: -27.173
flat angles P-C4'-P energy: -20.449
tors. eta vs tors. theta energy: -29.685
Dist. restrs. and SS energy: 6.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -451.595929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.595929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.842459 (E_RNA)
where:
Base-Base interactions energy: -307.832
where: short stacking energy: -118.189
Base-Backbone interact. energy: -0.908
local terms energy: -143.102979
where:
bonds (distance) C4'-P energy: -29.852
bonds (distance) P-C4' energy: -30.470
flat angles C4'-P-C4' energy: -33.270
flat angles P-C4'-P energy: -20.274
tors. eta vs tors. theta energy: -29.238
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: 10, replica: 6
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -364.298711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.298711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.362356 (E_RNA)
where:
Base-Base interactions energy: -248.926
where: short stacking energy: -100.975
Base-Backbone interact. energy: -0.172
local terms energy: -120.264324
where:
bonds (distance) C4'-P energy: -24.011
bonds (distance) P-C4' energy: -31.518
flat angles C4'-P-C4' energy: -23.276
flat angles P-C4'-P energy: -15.307
tors. eta vs tors. theta energy: -26.153
Dist. restrs. and SS energy: 5.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -532.691161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.691161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.727780 (E_RNA)
where:
Base-Base interactions energy: -389.033
where: short stacking energy: -143.039
Base-Backbone interact. energy: -0.530
local terms energy: -146.164664
where:
bonds (distance) C4'-P energy: -29.258
bonds (distance) P-C4' energy: -20.603
flat angles C4'-P-C4' energy: -34.444
flat angles P-C4'-P energy: -22.428
tors. eta vs tors. theta energy: -39.432
Dist. restrs. and SS energy: 3.037 (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: 9
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -523.499463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.499463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.628633 (E_RNA)
where:
Base-Base interactions energy: -348.347
where: short stacking energy: -151.547
Base-Backbone interact. energy: -0.697
local terms energy: -174.584023
where:
bonds (distance) C4'-P energy: -34.488
bonds (distance) P-C4' energy: -38.487
flat angles C4'-P-C4' energy: -33.009
flat angles P-C4'-P energy: -25.627
tors. eta vs tors. theta energy: -42.973
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: 8
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -522.025491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.025491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.289498 (E_RNA)
where:
Base-Base interactions energy: -362.202
where: short stacking energy: -142.859
Base-Backbone interact. energy: -0.583
local terms energy: -159.504447
where:
bonds (distance) C4'-P energy: -34.020
bonds (distance) P-C4' energy: -32.396
flat angles C4'-P-C4' energy: -35.376
flat angles P-C4'-P energy: -17.929
tors. eta vs tors. theta energy: -39.783
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: 4, replica: 10
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -516.362879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.362879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.635171 (E_RNA)
where:
Base-Base interactions energy: -357.753
where: short stacking energy: -145.316
Base-Backbone interact. energy: 2.742
local terms energy: -161.623897
where:
bonds (distance) C4'-P energy: -31.624
bonds (distance) P-C4' energy: -30.075
flat angles C4'-P-C4' energy: -32.243
flat angles P-C4'-P energy: -24.275
tors. eta vs tors. theta energy: -43.406
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -475.306813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.306813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.794272 (E_RNA)
where:
Base-Base interactions energy: -327.023
where: short stacking energy: -132.631
Base-Backbone interact. energy: -0.290
local terms energy: -148.481773
where:
bonds (distance) C4'-P energy: -32.949
bonds (distance) P-C4' energy: -31.580
flat angles C4'-P-C4' energy: -27.103
flat angles P-C4'-P energy: -23.396
tors. eta vs tors. theta energy: -33.453
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: 6, replica: 5
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -487.488786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.488786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.776606 (E_RNA)
where:
Base-Base interactions energy: -329.876
where: short stacking energy: -131.887
Base-Backbone interact. energy: 2.088
local terms energy: -159.988224
where:
bonds (distance) C4'-P energy: -29.373
bonds (distance) P-C4' energy: -36.777
flat angles C4'-P-C4' energy: -35.061
flat angles P-C4'-P energy: -23.011
tors. eta vs tors. theta energy: -35.765
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: 7, replica: 3
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -445.949152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.949152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.165003 (E_RNA)
where:
Base-Base interactions energy: -312.472
where: short stacking energy: -118.727
Base-Backbone interact. energy: -1.249
local terms energy: -132.444140
where:
bonds (distance) C4'-P energy: -26.942
bonds (distance) P-C4' energy: -28.633
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -15.254
tors. eta vs tors. theta energy: -31.060
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: 8, replica: 7
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -433.161514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.161514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.423496 (E_RNA)
where:
Base-Base interactions energy: -306.270
where: short stacking energy: -119.624
Base-Backbone interact. energy: -0.561
local terms energy: -133.591978
where:
bonds (distance) C4'-P energy: -27.223
bonds (distance) P-C4' energy: -23.413
flat angles C4'-P-C4' energy: -29.269
flat angles P-C4'-P energy: -22.427
tors. eta vs tors. theta energy: -31.260
Dist. restrs. and SS energy: 7.262 (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: 2
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -440.683878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.683878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.496978 (E_RNA)
where:
Base-Base interactions energy: -293.067
where: short stacking energy: -120.112
Base-Backbone interact. energy: 0.960
local terms energy: -149.390729
where:
bonds (distance) C4'-P energy: -32.732
bonds (distance) P-C4' energy: -29.189
flat angles C4'-P-C4' energy: -32.235
flat angles P-C4'-P energy: -21.671
tors. eta vs tors. theta energy: -33.564
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: 10, replica: 6
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -366.067407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.067407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.951040 (E_RNA)
where:
Base-Base interactions energy: -256.910
where: short stacking energy: -87.248
Base-Backbone interact. energy: 0.308
local terms energy: -115.348738
where:
bonds (distance) C4'-P energy: -27.225
bonds (distance) P-C4' energy: -20.137
flat angles C4'-P-C4' energy: -30.928
flat angles P-C4'-P energy: -15.010
tors. eta vs tors. theta energy: -22.048
Dist. restrs. and SS energy: 5.884 (S_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: -530.366868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.366868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.714977 (E_RNA)
where:
Base-Base interactions energy: -362.075
where: short stacking energy: -149.714
Base-Backbone interact. energy: -2.093
local terms energy: -169.547275
where:
bonds (distance) C4'-P energy: -28.672
bonds (distance) P-C4' energy: -33.232
flat angles C4'-P-C4' energy: -35.290
flat angles P-C4'-P energy: -27.602
tors. eta vs tors. theta energy: -44.751
Dist. restrs. and SS energy: 3.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -528.444338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.444338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.760889 (E_RNA)
where:
Base-Base interactions energy: -382.847
where: short stacking energy: -157.282
Base-Backbone interact. energy: 0.134
local terms energy: -146.047973
where:
bonds (distance) C4'-P energy: -26.613
bonds (distance) P-C4' energy: -23.493
flat angles C4'-P-C4' energy: -33.075
flat angles P-C4'-P energy: -18.948
tors. eta vs tors. theta energy: -43.919
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -511.061725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.061725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.073693 (E_RNA)
where:
Base-Base interactions energy: -352.116
where: short stacking energy: -147.964
Base-Backbone interact. energy: 5.158
local terms energy: -164.115738
where:
bonds (distance) C4'-P energy: -32.639
bonds (distance) P-C4' energy: -33.989
flat angles C4'-P-C4' energy: -33.482
flat angles P-C4'-P energy: -21.397
tors. eta vs tors. theta energy: -42.609
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -510.038375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.038375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.059424 (E_RNA)
where:
Base-Base interactions energy: -362.560
where: short stacking energy: -132.772
Base-Backbone interact. energy: -0.972
local terms energy: -146.527644
where:
bonds (distance) C4'-P energy: -26.482
bonds (distance) P-C4' energy: -31.836
flat angles C4'-P-C4' energy: -29.048
flat angles P-C4'-P energy: -17.030
tors. eta vs tors. theta energy: -42.131
Dist. restrs. and SS energy: 0.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -497.475447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.475447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.125893 (E_RNA)
where:
Base-Base interactions energy: -336.058
where: short stacking energy: -132.630
Base-Backbone interact. energy: -1.477
local terms energy: -160.590899
where:
bonds (distance) C4'-P energy: -23.783
bonds (distance) P-C4' energy: -32.474
flat angles C4'-P-C4' energy: -38.083
flat angles P-C4'-P energy: -28.447
tors. eta vs tors. theta energy: -37.804
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: 6, replica: 5
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -490.650083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.650083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.929882 (E_RNA)
where:
Base-Base interactions energy: -339.323
where: short stacking energy: -134.741
Base-Backbone interact. energy: 0.344
local terms energy: -151.951159
where:
bonds (distance) C4'-P energy: -30.209
bonds (distance) P-C4' energy: -29.561
flat angles C4'-P-C4' energy: -30.494
flat angles P-C4'-P energy: -21.479
tors. eta vs tors. theta energy: -40.208
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: 7, replica: 3
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -441.782033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.782033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.989235 (E_RNA)
where:
Base-Base interactions energy: -319.427
where: short stacking energy: -127.757
Base-Backbone interact. energy: -1.105
local terms energy: -121.456344
where:
bonds (distance) C4'-P energy: -23.696
bonds (distance) P-C4' energy: -28.926
flat angles C4'-P-C4' energy: -27.459
flat angles P-C4'-P energy: -16.115
tors. eta vs tors. theta energy: -25.261
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: 8, replica: 2
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -458.934668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.934668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.585046 (E_RNA)
where:
Base-Base interactions energy: -315.006
where: short stacking energy: -117.637
Base-Backbone interact. energy: -0.667
local terms energy: -143.911218
where:
bonds (distance) C4'-P energy: -29.929
bonds (distance) P-C4' energy: -28.424
flat angles C4'-P-C4' energy: -36.809
flat angles P-C4'-P energy: -23.116
tors. eta vs tors. theta energy: -25.633
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: 7
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -399.933954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.933954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.132695 (E_RNA)
where:
Base-Base interactions energy: -285.644
where: short stacking energy: -107.493
Base-Backbone interact. energy: 0.401
local terms energy: -121.889062
where:
bonds (distance) C4'-P energy: -24.658
bonds (distance) P-C4' energy: -17.012
flat angles C4'-P-C4' energy: -36.229
flat angles P-C4'-P energy: -18.425
tors. eta vs tors. theta energy: -25.565
Dist. restrs. and SS energy: 7.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -385.857129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.857129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.927542 (E_RNA)
where:
Base-Base interactions energy: -261.119
where: short stacking energy: -101.883
Base-Backbone interact. energy: -0.682
local terms energy: -130.126448
where:
bonds (distance) C4'-P energy: -28.552
bonds (distance) P-C4' energy: -29.152
flat angles C4'-P-C4' energy: -28.859
flat angles P-C4'-P energy: -21.144
tors. eta vs tors. theta energy: -22.420
Dist. restrs. and SS energy: 6.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -531.983116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.983116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.480943 (E_RNA)
where:
Base-Base interactions energy: -354.995
where: short stacking energy: -145.700
Base-Backbone interact. energy: -0.309
local terms energy: -177.176995
where:
bonds (distance) C4'-P energy: -34.331
bonds (distance) P-C4' energy: -37.172
flat angles C4'-P-C4' energy: -39.585
flat angles P-C4'-P energy: -27.604
tors. eta vs tors. theta energy: -38.485
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: 2, replica: 1
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -529.748325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.748325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.503186 (E_RNA)
where:
Base-Base interactions energy: -374.831
where: short stacking energy: -155.686
Base-Backbone interact. energy: -1.787
local terms energy: -156.884698
where:
bonds (distance) C4'-P energy: -30.341
bonds (distance) P-C4' energy: -25.354
flat angles C4'-P-C4' energy: -36.222
flat angles P-C4'-P energy: -22.474
tors. eta vs tors. theta energy: -42.494
Dist. restrs. and SS energy: 3.755 (S_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: -523.377543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.377543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.640407 (E_RNA)
where:
Base-Base interactions energy: -370.268
where: short stacking energy: -151.748
Base-Backbone interact. energy: 0.697
local terms energy: -154.068850
where:
bonds (distance) C4'-P energy: -25.874
bonds (distance) P-C4' energy: -35.876
flat angles C4'-P-C4' energy: -31.336
flat angles P-C4'-P energy: -18.187
tors. eta vs tors. theta energy: -42.796
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: 4, replica: 9
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -519.241489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.241489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.565549 (E_RNA)
where:
Base-Base interactions energy: -355.269
where: short stacking energy: -142.418
Base-Backbone interact. energy: 0.542
local terms energy: -164.837930
where:
bonds (distance) C4'-P energy: -34.556
bonds (distance) P-C4' energy: -32.337
flat angles C4'-P-C4' energy: -39.516
flat angles P-C4'-P energy: -16.029
tors. eta vs tors. theta energy: -42.400
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: 5, replica: 4
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -486.962373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.962373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.225725 (E_RNA)
where:
Base-Base interactions energy: -346.402
where: short stacking energy: -142.793
Base-Backbone interact. energy: 0.465
local terms energy: -141.289006
where:
bonds (distance) C4'-P energy: -31.843
bonds (distance) P-C4' energy: -29.067
flat angles C4'-P-C4' energy: -29.494
flat angles P-C4'-P energy: -12.123
tors. eta vs tors. theta energy: -38.761
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -481.599744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.599744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.098504 (E_RNA)
where:
Base-Base interactions energy: -339.548
where: short stacking energy: -149.812
Base-Backbone interact. energy: 0.463
local terms energy: -143.013734
where:
bonds (distance) C4'-P energy: -19.015
bonds (distance) P-C4' energy: -33.097
flat angles C4'-P-C4' energy: -32.387
flat angles P-C4'-P energy: -17.145
tors. eta vs tors. theta energy: -41.370
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: 3
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -453.211532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.211532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.567051 (E_RNA)
where:
Base-Base interactions energy: -318.078
where: short stacking energy: -122.796
Base-Backbone interact. energy: -0.383
local terms energy: -135.106363
where:
bonds (distance) C4'-P energy: -20.391
bonds (distance) P-C4' energy: -32.067
flat angles C4'-P-C4' energy: -34.748
flat angles P-C4'-P energy: -14.627
tors. eta vs tors. theta energy: -33.274
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: 46
Temperature: 1.250000
Total energy: -452.556823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.556823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.685044 (E_RNA)
where:
Base-Base interactions energy: -326.025
where: short stacking energy: -132.449
Base-Backbone interact. energy: -0.132
local terms energy: -126.527693
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -28.029
flat angles C4'-P-C4' energy: -25.458
flat angles P-C4'-P energy: -16.454
tors. eta vs tors. theta energy: -31.930
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -381.811433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.811433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.777356 (E_RNA)
where:
Base-Base interactions energy: -259.747
where: short stacking energy: -90.369
Base-Backbone interact. energy: -0.582
local terms energy: -123.448540
where:
bonds (distance) C4'-P energy: -26.147
bonds (distance) P-C4' energy: -30.071
flat angles C4'-P-C4' energy: -24.181
flat angles P-C4'-P energy: -16.520
tors. eta vs tors. theta energy: -26.529
Dist. restrs. and SS energy: 1.966 (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: 7
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -386.979513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.979513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.949737 (E_RNA)
where:
Base-Base interactions energy: -289.484
where: short stacking energy: -93.984
Base-Backbone interact. energy: -0.647
local terms energy: -102.819319
where:
bonds (distance) C4'-P energy: -25.201
bonds (distance) P-C4' energy: -21.782
flat angles C4'-P-C4' energy: -18.584
flat angles P-C4'-P energy: -14.891
tors. eta vs tors. theta energy: -22.361
Dist. restrs. and SS energy: 5.970 (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: 8
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -532.325784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.325784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.568611 (E_RNA)
where:
Base-Base interactions energy: -369.913
where: short stacking energy: -152.291
Base-Backbone interact. energy: -0.749
local terms energy: -161.906111
where:
bonds (distance) C4'-P energy: -32.917
bonds (distance) P-C4' energy: -35.371
flat angles C4'-P-C4' energy: -28.677
flat angles P-C4'-P energy: -24.674
tors. eta vs tors. theta energy: -40.268
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: 2, replica: 10
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -543.459069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.459069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.573201 (E_RNA)
where:
Base-Base interactions energy: -359.923
where: short stacking energy: -144.195
Base-Backbone interact. energy: -0.191
local terms energy: -183.459582
where:
bonds (distance) C4'-P energy: -38.533
bonds (distance) P-C4' energy: -38.318
flat angles C4'-P-C4' energy: -37.005
flat angles P-C4'-P energy: -27.860
tors. eta vs tors. theta energy: -41.743
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: 1
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -519.764367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.764367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.539330 (E_RNA)
where:
Base-Base interactions energy: -365.271
where: short stacking energy: -148.208
Base-Backbone interact. energy: 1.137
local terms energy: -159.405168
where:
bonds (distance) C4'-P energy: -31.012
bonds (distance) P-C4' energy: -28.655
flat angles C4'-P-C4' energy: -38.021
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -40.208
Dist. restrs. and SS energy: 3.775 (S_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: 47
Temperature: 1.050000
Total energy: -497.301841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.301841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.055038 (E_RNA)
where:
Base-Base interactions energy: -347.471
where: short stacking energy: -137.319
Base-Backbone interact. energy: 0.208
local terms energy: -150.792678
where:
bonds (distance) C4'-P energy: -34.348
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -32.605
flat angles P-C4'-P energy: -11.947
tors. eta vs tors. theta energy: -41.695
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: 5, replica: 9
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -485.784828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.784828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.851090 (E_RNA)
where:
Base-Base interactions energy: -346.293
where: short stacking energy: -132.068
Base-Backbone interact. energy: -1.459
local terms energy: -138.099706
where:
bonds (distance) C4'-P energy: -24.350
bonds (distance) P-C4' energy: -36.463
flat angles C4'-P-C4' energy: -31.229
flat angles P-C4'-P energy: -14.581
tors. eta vs tors. theta energy: -31.477
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: 6, replica: 3
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -475.711659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.711659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.843867 (E_RNA)
where:
Base-Base interactions energy: -325.850
where: short stacking energy: -117.555
Base-Backbone interact. energy: -1.022
local terms energy: -148.972207
where:
bonds (distance) C4'-P energy: -30.635
bonds (distance) P-C4' energy: -30.626
flat angles C4'-P-C4' energy: -31.410
flat angles P-C4'-P energy: -24.319
tors. eta vs tors. theta energy: -31.981
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: 7, replica: 5
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -460.255464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.255464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.213485 (E_RNA)
where:
Base-Base interactions energy: -319.588
where: short stacking energy: -133.393
Base-Backbone interact. energy: -0.104
local terms energy: -141.522350
where:
bonds (distance) C4'-P energy: -25.988
bonds (distance) P-C4' energy: -23.722
flat angles C4'-P-C4' energy: -32.433
flat angles P-C4'-P energy: -25.176
tors. eta vs tors. theta energy: -34.204
Dist. restrs. and SS energy: 0.958 (S_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: 47
Temperature: 1.250000
Total energy: -454.788047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.788047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.189985 (E_RNA)
where:
Base-Base interactions energy: -321.646
where: short stacking energy: -128.879
Base-Backbone interact. energy: 0.922
local terms energy: -134.466127
where:
bonds (distance) C4'-P energy: -34.857
bonds (distance) P-C4' energy: -21.225
flat angles C4'-P-C4' energy: -30.315
flat angles P-C4'-P energy: -13.874
tors. eta vs tors. theta energy: -34.195
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: 9, replica: 6
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -395.853124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.853124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.937546 (E_RNA)
where:
Base-Base interactions energy: -259.685
where: short stacking energy: -109.790
Base-Backbone interact. energy: 1.920
local terms energy: -147.172583
where:
bonds (distance) C4'-P energy: -32.527
bonds (distance) P-C4' energy: -30.936
flat angles C4'-P-C4' energy: -31.296
flat angles P-C4'-P energy: -17.036
tors. eta vs tors. theta energy: -35.378
Dist. restrs. and SS energy: 9.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -411.562220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.562220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.506842 (E_RNA)
where:
Base-Base interactions energy: -289.076
where: short stacking energy: -109.869
Base-Backbone interact. energy: -0.545
local terms energy: -128.886436
where:
bonds (distance) C4'-P energy: -27.862
bonds (distance) P-C4' energy: -25.871
flat angles C4'-P-C4' energy: -32.424
flat angles P-C4'-P energy: -17.132
tors. eta vs tors. theta energy: -25.597
Dist. restrs. and SS energy: 6.945 (S_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: 48
Temperature: 0.900000
Total energy: -537.947136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.947136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.157438 (E_RNA)
where:
Base-Base interactions energy: -373.742
where: short stacking energy: -149.389
Base-Backbone interact. energy: -1.132
local terms energy: -163.283491
where:
bonds (distance) C4'-P energy: -29.045
bonds (distance) P-C4' energy: -32.166
flat angles C4'-P-C4' energy: -33.891
flat angles P-C4'-P energy: -26.646
tors. eta vs tors. theta energy: -41.536
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -535.111657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.111657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.261422 (E_RNA)
where:
Base-Base interactions energy: -360.115
where: short stacking energy: -149.574
Base-Backbone interact. energy: -1.533
local terms energy: -173.613465
where:
bonds (distance) C4'-P energy: -36.111
bonds (distance) P-C4' energy: -33.922
flat angles C4'-P-C4' energy: -36.505
flat angles P-C4'-P energy: -26.676
tors. eta vs tors. theta energy: -40.400
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -514.883555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.883555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.920393 (E_RNA)
where:
Base-Base interactions energy: -356.477
where: short stacking energy: -154.447
Base-Backbone interact. energy: -0.812
local terms energy: -157.631631
where:
bonds (distance) C4'-P energy: -28.989
bonds (distance) P-C4' energy: -28.814
flat angles C4'-P-C4' energy: -36.196
flat angles P-C4'-P energy: -23.253
tors. eta vs tors. theta energy: -40.379
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -502.608760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.608760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.577632 (E_RNA)
where:
Base-Base interactions energy: -360.847
where: short stacking energy: -141.621
Base-Backbone interact. energy: -0.820
local terms energy: -144.911466
where:
bonds (distance) C4'-P energy: -22.609
bonds (distance) P-C4' energy: -30.954
flat angles C4'-P-C4' energy: -30.606
flat angles P-C4'-P energy: -21.620
tors. eta vs tors. theta energy: -39.122
Dist. restrs. and SS energy: 3.969 (S_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: 48
Temperature: 1.100000
Total energy: -498.588667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.588667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.852743 (E_RNA)
where:
Base-Base interactions energy: -346.535
where: short stacking energy: -134.667
Base-Backbone interact. energy: -1.726
local terms energy: -150.591734
where:
bonds (distance) C4'-P energy: -27.718
bonds (distance) P-C4' energy: -29.644
flat angles C4'-P-C4' energy: -28.961
flat angles P-C4'-P energy: -25.610
tors. eta vs tors. theta energy: -38.659
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: 6, replica: 3
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -475.246050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.246050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.049899 (E_RNA)
where:
Base-Base interactions energy: -330.721
where: short stacking energy: -135.221
Base-Backbone interact. energy: 0.234
local terms energy: -145.562995
where:
bonds (distance) C4'-P energy: -25.973
bonds (distance) P-C4' energy: -31.736
flat angles C4'-P-C4' energy: -35.010
flat angles P-C4'-P energy: -17.158
tors. eta vs tors. theta energy: -35.687
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: 7, replica: 2
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -490.190151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.190151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.057704 (E_RNA)
where:
Base-Base interactions energy: -343.938
where: short stacking energy: -133.909
Base-Backbone interact. energy: 1.309
local terms energy: -148.428056
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -30.711
flat angles C4'-P-C4' energy: -33.005
flat angles P-C4'-P energy: -17.431
tors. eta vs tors. theta energy: -41.089
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: 8, replica: 5
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -433.921728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.921728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.049516 (E_RNA)
where:
Base-Base interactions energy: -305.313
where: short stacking energy: -109.950
Base-Backbone interact. energy: -0.087
local terms energy: -128.648758
where:
bonds (distance) C4'-P energy: -26.956
bonds (distance) P-C4' energy: -22.091
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -17.546
tors. eta vs tors. theta energy: -29.611
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: 7
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -429.296364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.296364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.770215 (E_RNA)
where:
Base-Base interactions energy: -309.855
where: short stacking energy: -115.455
Base-Backbone interact. energy: 0.827
local terms energy: -127.742409
where:
bonds (distance) C4'-P energy: -18.770
bonds (distance) P-C4' energy: -26.365
flat angles C4'-P-C4' energy: -27.000
flat angles P-C4'-P energy: -28.165
tors. eta vs tors. theta energy: -27.442
Dist. restrs. and SS energy: 7.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -390.083467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.083467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.832659 (E_RNA)
where:
Base-Base interactions energy: -272.400
where: short stacking energy: -95.444
Base-Backbone interact. energy: -0.640
local terms energy: -124.792887
where:
bonds (distance) C4'-P energy: -21.285
bonds (distance) P-C4' energy: -27.936
flat angles C4'-P-C4' energy: -27.045
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -28.527
Dist. restrs. and SS energy: 7.749 (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: 10
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -539.002726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.002726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.110821 (E_RNA)
where:
Base-Base interactions energy: -366.609
where: short stacking energy: -151.708
Base-Backbone interact. energy: -1.030
local terms energy: -171.471872
where:
bonds (distance) C4'-P energy: -33.110
bonds (distance) P-C4' energy: -32.288
flat angles C4'-P-C4' energy: -37.763
flat angles P-C4'-P energy: -23.356
tors. eta vs tors. theta energy: -44.954
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: 49
Temperature: 0.950000
Total energy: -529.493583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.493583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.023678 (E_RNA)
where:
Base-Base interactions energy: -375.860
where: short stacking energy: -149.596
Base-Backbone interact. energy: -0.247
local terms energy: -153.917101
where:
bonds (distance) C4'-P energy: -29.951
bonds (distance) P-C4' energy: -29.550
flat angles C4'-P-C4' energy: -30.129
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -41.898
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: 3, replica: 8
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -528.855209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.855209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.364693 (E_RNA)
where:
Base-Base interactions energy: -363.958
where: short stacking energy: -156.576
Base-Backbone interact. energy: -0.474
local terms energy: -164.933364
where:
bonds (distance) C4'-P energy: -32.656
bonds (distance) P-C4' energy: -32.714
flat angles C4'-P-C4' energy: -35.310
flat angles P-C4'-P energy: -24.517
tors. eta vs tors. theta energy: -39.737
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: 4, replica: 1
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -513.274283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.274283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.527102 (E_RNA)
where:
Base-Base interactions energy: -352.687
where: short stacking energy: -148.480
Base-Backbone interact. energy: 0.078
local terms energy: -162.918446
where:
bonds (distance) C4'-P energy: -33.069
bonds (distance) P-C4' energy: -25.350
flat angles C4'-P-C4' energy: -35.506
flat angles P-C4'-P energy: -24.116
tors. eta vs tors. theta energy: -44.877
Dist. restrs. and SS energy: 2.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -490.928091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.928091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.739691 (E_RNA)
where:
Base-Base interactions energy: -331.299
where: short stacking energy: -127.103
Base-Backbone interact. energy: -2.563
local terms energy: -157.877757
where:
bonds (distance) C4'-P energy: -30.343
bonds (distance) P-C4' energy: -30.332
flat angles C4'-P-C4' energy: -32.000
flat angles P-C4'-P energy: -24.672
tors. eta vs tors. theta energy: -40.531
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: 6, replica: 2
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -491.019545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.019545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.190480 (E_RNA)
where:
Base-Base interactions energy: -327.626
where: short stacking energy: -132.847
Base-Backbone interact. energy: -0.801
local terms energy: -162.763495
where:
bonds (distance) C4'-P energy: -32.201
bonds (distance) P-C4' energy: -33.623
flat angles C4'-P-C4' energy: -33.632
flat angles P-C4'-P energy: -26.919
tors. eta vs tors. theta energy: -36.389
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: 7, replica: 3
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -444.132859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.132859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.759079 (E_RNA)
where:
Base-Base interactions energy: -328.391
where: short stacking energy: -129.062
Base-Backbone interact. energy: -0.399
local terms energy: -115.968815
where:
bonds (distance) C4'-P energy: -19.690
bonds (distance) P-C4' energy: -20.562
flat angles C4'-P-C4' energy: -30.623
flat angles P-C4'-P energy: -20.613
tors. eta vs tors. theta energy: -24.482
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -448.768945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.768945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.183626 (E_RNA)
where:
Base-Base interactions energy: -325.054
where: short stacking energy: -125.390
Base-Backbone interact. energy: -1.013
local terms energy: -130.116393
where:
bonds (distance) C4'-P energy: -17.793
bonds (distance) P-C4' energy: -28.635
flat angles C4'-P-C4' energy: -32.433
flat angles P-C4'-P energy: -19.236
tors. eta vs tors. theta energy: -32.020
Dist. restrs. and SS energy: 7.415 (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: 5
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -405.388228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.388228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.896842 (E_RNA)
where:
Base-Base interactions energy: -270.378
where: short stacking energy: -103.942
Base-Backbone interact. energy: -0.903
local terms energy: -135.615876
where:
bonds (distance) C4'-P energy: -34.016
bonds (distance) P-C4' energy: -28.974
flat angles C4'-P-C4' energy: -31.319
flat angles P-C4'-P energy: -10.729
tors. eta vs tors. theta energy: -30.578
Dist. restrs. and SS energy: 1.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -391.599340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.599340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.747270 (E_RNA)
where:
Base-Base interactions energy: -268.189
where: short stacking energy: -108.301
Base-Backbone interact. energy: -0.414
local terms energy: -128.144108
where:
bonds (distance) C4'-P energy: -29.907
bonds (distance) P-C4' energy: -25.998
flat angles C4'-P-C4' energy: -26.136
flat angles P-C4'-P energy: -19.441
tors. eta vs tors. theta energy: -26.663
Dist. restrs. and SS energy: 5.148 (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: 4
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -532.045186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.045186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.165439 (E_RNA)
where:
Base-Base interactions energy: -363.753
where: short stacking energy: -148.614
Base-Backbone interact. energy: 0.809
local terms energy: -169.221185
where:
bonds (distance) C4'-P energy: -35.362
bonds (distance) P-C4' energy: -30.284
flat angles C4'-P-C4' energy: -38.741
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -40.646
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: 10
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -530.475967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.475967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.860919 (E_RNA)
where:
Base-Base interactions energy: -355.061
where: short stacking energy: -145.602
Base-Backbone interact. energy: -2.694
local terms energy: -173.106256
where:
bonds (distance) C4'-P energy: -32.589
bonds (distance) P-C4' energy: -32.791
flat angles C4'-P-C4' energy: -35.112
flat angles P-C4'-P energy: -25.292
tors. eta vs tors. theta energy: -47.323
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: 3, replica: 8
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -505.070214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.070214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.162463 (E_RNA)
where:
Base-Base interactions energy: -347.953
where: short stacking energy: -135.790
Base-Backbone interact. energy: -1.027
local terms energy: -156.183193
where:
bonds (distance) C4'-P energy: -32.730
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -36.448
flat angles P-C4'-P energy: -16.931
tors. eta vs tors. theta energy: -41.860
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: 50
Temperature: 1.050000
Total energy: -500.074271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.074271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.007859 (E_RNA)
where:
Base-Base interactions energy: -358.833
where: short stacking energy: -142.818
Base-Backbone interact. energy: -2.051
local terms energy: -142.123883
where:
bonds (distance) C4'-P energy: -21.422
bonds (distance) P-C4' energy: -33.540
flat angles C4'-P-C4' energy: -27.626
flat angles P-C4'-P energy: -22.232
tors. eta vs tors. theta energy: -37.304
Dist. restrs. and SS energy: 2.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -501.238251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.238251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.773760 (E_RNA)
where:
Base-Base interactions energy: -343.587
where: short stacking energy: -138.185
Base-Backbone interact. energy: -0.986
local terms energy: -157.200920
where:
bonds (distance) C4'-P energy: -31.659
bonds (distance) P-C4' energy: -33.672
flat angles C4'-P-C4' energy: -32.626
flat angles P-C4'-P energy: -14.333
tors. eta vs tors. theta energy: -44.910
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: 2
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -475.689941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.689941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.516314 (E_RNA)
where:
Base-Base interactions energy: -331.224
where: short stacking energy: -116.692
Base-Backbone interact. energy: -0.416
local terms energy: -144.876545
where:
bonds (distance) C4'-P energy: -31.553
bonds (distance) P-C4' energy: -31.283
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -15.312
tors. eta vs tors. theta energy: -33.776
Dist. restrs. and SS energy: 0.826 (S_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: 50
Temperature: 1.200000
Total energy: -445.022676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.022676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.310123 (E_RNA)
where:
Base-Base interactions energy: -319.864
where: short stacking energy: -120.451
Base-Backbone interact. energy: 4.818
local terms energy: -137.264216
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -23.556
flat angles C4'-P-C4' energy: -30.548
flat angles P-C4'-P energy: -20.953
tors. eta vs tors. theta energy: -34.516
Dist. restrs. and SS energy: 7.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -470.939018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.939018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.426276 (E_RNA)
where:
Base-Base interactions energy: -319.199
where: short stacking energy: -118.840
Base-Backbone interact. energy: -0.130
local terms energy: -152.096983
where:
bonds (distance) C4'-P energy: -30.395
bonds (distance) P-C4' energy: -30.043
flat angles C4'-P-C4' energy: -34.664
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -34.638
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -382.538249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.538249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.052295 (E_RNA)
where:
Base-Base interactions energy: -264.788
where: short stacking energy: -96.509
Base-Backbone interact. energy: -0.451
local terms energy: -124.812654
where:
bonds (distance) C4'-P energy: -31.752
bonds (distance) P-C4' energy: -21.483
flat angles C4'-P-C4' energy: -32.412
flat angles P-C4'-P energy: -18.063
tors. eta vs tors. theta energy: -21.101
Dist. restrs. and SS energy: 7.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -435.056429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.056429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.448819 (E_RNA)
where:
Base-Base interactions energy: -319.579
where: short stacking energy: -126.395
Base-Backbone interact. energy: -0.588
local terms energy: -115.281299
where:
bonds (distance) C4'-P energy: -28.775
bonds (distance) P-C4' energy: -21.721
flat angles C4'-P-C4' energy: -21.570
flat angles P-C4'-P energy: -13.981
tors. eta vs tors. theta energy: -29.235
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: 1, replica: 4
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -530.555075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.555075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.953359 (E_RNA)
where:
Base-Base interactions energy: -366.477
where: short stacking energy: -148.059
Base-Backbone interact. energy: 1.441
local terms energy: -165.916667
where:
bonds (distance) C4'-P energy: -30.382
bonds (distance) P-C4' energy: -35.288
flat angles C4'-P-C4' energy: -34.227
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -43.720
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: 10
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -539.997299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.997299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.199537 (E_RNA)
where:
Base-Base interactions energy: -375.580
where: short stacking energy: -152.144
Base-Backbone interact. energy: -2.051
local terms energy: -162.567992
where:
bonds (distance) C4'-P energy: -33.539
bonds (distance) P-C4' energy: -37.076
flat angles C4'-P-C4' energy: -27.998
flat angles P-C4'-P energy: -21.400
tors. eta vs tors. theta energy: -42.555
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -498.454158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.454158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.868503 (E_RNA)
where:
Base-Base interactions energy: -346.300
where: short stacking energy: -140.500
Base-Backbone interact. energy: -0.341
local terms energy: -152.228050
where:
bonds (distance) C4'-P energy: -30.068
bonds (distance) P-C4' energy: -32.993
flat angles C4'-P-C4' energy: -31.845
flat angles P-C4'-P energy: -17.111
tors. eta vs tors. theta energy: -40.211
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: 4, replica: 9
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -513.600555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.600555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.301879 (E_RNA)
where:
Base-Base interactions energy: -354.264
where: short stacking energy: -130.372
Base-Backbone interact. energy: -1.061
local terms energy: -158.976654
where:
bonds (distance) C4'-P energy: -29.228
bonds (distance) P-C4' energy: -28.724
flat angles C4'-P-C4' energy: -33.354
flat angles P-C4'-P energy: -26.540
tors. eta vs tors. theta energy: -41.130
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: 5, replica: 1
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -489.223863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.223863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.954712 (E_RNA)
where:
Base-Base interactions energy: -337.872
where: short stacking energy: -133.837
Base-Backbone interact. energy: -1.039
local terms energy: -154.043879
where:
bonds (distance) C4'-P energy: -26.131
bonds (distance) P-C4' energy: -29.664
flat angles C4'-P-C4' energy: -34.429
flat angles P-C4'-P energy: -25.505
tors. eta vs tors. theta energy: -38.315
Dist. restrs. and SS energy: 3.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -485.286659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.286659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.299934 (E_RNA)
where:
Base-Base interactions energy: -343.526
where: short stacking energy: -134.527
Base-Backbone interact. energy: 2.619
local terms energy: -144.393392
where:
bonds (distance) C4'-P energy: -21.012
bonds (distance) P-C4' energy: -29.189
flat angles C4'-P-C4' energy: -31.844
flat angles P-C4'-P energy: -21.682
tors. eta vs tors. theta energy: -40.667
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -438.580594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.580594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.074588 (E_RNA)
where:
Base-Base interactions energy: -313.022
where: short stacking energy: -128.391
Base-Backbone interact. energy: 0.884
local terms energy: -130.936545
where:
bonds (distance) C4'-P energy: -23.054
bonds (distance) P-C4' energy: -23.565
flat angles C4'-P-C4' energy: -32.884
flat angles P-C4'-P energy: -19.655
tors. eta vs tors. theta energy: -31.780
Dist. restrs. and SS energy: 4.494 (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: 3
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -446.118341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.118341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.725432 (E_RNA)
where:
Base-Base interactions energy: -300.816
where: short stacking energy: -123.494
Base-Backbone interact. energy: -0.798
local terms energy: -146.111614
where:
bonds (distance) C4'-P energy: -28.847
bonds (distance) P-C4' energy: -29.155
flat angles C4'-P-C4' energy: -35.631
flat angles P-C4'-P energy: -20.906
tors. eta vs tors. theta energy: -31.572
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: 9, replica: 6
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -387.832532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.832532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.606706 (E_RNA)
where:
Base-Base interactions energy: -275.292
where: short stacking energy: -113.329
Base-Backbone interact. energy: -1.868
local terms energy: -117.446601
where:
bonds (distance) C4'-P energy: -27.070
bonds (distance) P-C4' energy: -25.868
flat angles C4'-P-C4' energy: -25.883
flat angles P-C4'-P energy: -13.118
tors. eta vs tors. theta energy: -25.507
Dist. restrs. and SS energy: 6.774 (S_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: -414.882454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.882454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.257737 (E_RNA)
where:
Base-Base interactions energy: -306.776
where: short stacking energy: -109.302
Base-Backbone interact. energy: 0.436
local terms energy: -108.917487
where:
bonds (distance) C4'-P energy: -25.569
bonds (distance) P-C4' energy: -25.962
flat angles C4'-P-C4' energy: -19.167
flat angles P-C4'-P energy: -17.268
tors. eta vs tors. theta energy: -20.951
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: 1, replica: 10
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -544.778030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.778030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.905086 (E_RNA)
where:
Base-Base interactions energy: -374.864
where: short stacking energy: -147.633
Base-Backbone interact. energy: -0.705
local terms energy: -169.336648
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -34.380
flat angles C4'-P-C4' energy: -39.085
flat angles P-C4'-P energy: -20.721
tors. eta vs tors. theta energy: -46.975
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -522.567433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.567433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.411058 (E_RNA)
where:
Base-Base interactions energy: -354.182
where: short stacking energy: -150.332
Base-Backbone interact. energy: -0.636
local terms energy: -168.593464
where:
bonds (distance) C4'-P energy: -32.848
bonds (distance) P-C4' energy: -29.281
flat angles C4'-P-C4' energy: -37.626
flat angles P-C4'-P energy: -25.179
tors. eta vs tors. theta energy: -43.660
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -518.407309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.407309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.652604 (E_RNA)
where:
Base-Base interactions energy: -367.622
where: short stacking energy: -151.716
Base-Backbone interact. energy: 0.280
local terms energy: -151.310991
where:
bonds (distance) C4'-P energy: -24.723
bonds (distance) P-C4' energy: -26.777
flat angles C4'-P-C4' energy: -37.653
flat angles P-C4'-P energy: -22.511
tors. eta vs tors. theta energy: -39.648
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: 8
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -517.222108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.222108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.438713 (E_RNA)
where:
Base-Base interactions energy: -357.930
where: short stacking energy: -145.839
Base-Backbone interact. energy: 0.557
local terms energy: -160.065165
where:
bonds (distance) C4'-P energy: -34.654
bonds (distance) P-C4' energy: -27.482
flat angles C4'-P-C4' energy: -36.542
flat angles P-C4'-P energy: -20.595
tors. eta vs tors. theta energy: -40.792
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: 5, replica: 2
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -491.386800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.386800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.523500 (E_RNA)
where:
Base-Base interactions energy: -349.571
where: short stacking energy: -141.984
Base-Backbone interact. energy: -1.746
local terms energy: -140.207189
where:
bonds (distance) C4'-P energy: -24.243
bonds (distance) P-C4' energy: -25.622
flat angles C4'-P-C4' energy: -33.830
flat angles P-C4'-P energy: -12.337
tors. eta vs tors. theta energy: -44.174
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: 1
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -464.670050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.670050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.073519 (E_RNA)
where:
Base-Base interactions energy: -317.017
where: short stacking energy: -135.505
Base-Backbone interact. energy: -1.318
local terms energy: -149.738079
where:
bonds (distance) C4'-P energy: -32.952
bonds (distance) P-C4' energy: -27.919
flat angles C4'-P-C4' energy: -33.546
flat angles P-C4'-P energy: -20.443
tors. eta vs tors. theta energy: -34.878
Dist. restrs. and SS energy: 3.403 (S_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: 52
Temperature: 1.200000
Total energy: -468.274398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.274398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.291615 (E_RNA)
where:
Base-Base interactions energy: -322.553
where: short stacking energy: -143.042
Base-Backbone interact. energy: -0.315
local terms energy: -146.423431
where:
bonds (distance) C4'-P energy: -21.694
bonds (distance) P-C4' energy: -33.770
flat angles C4'-P-C4' energy: -29.852
flat angles P-C4'-P energy: -19.510
tors. eta vs tors. theta energy: -41.597
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -431.955434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.955434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.549087 (E_RNA)
where:
Base-Base interactions energy: -296.115
where: short stacking energy: -114.072
Base-Backbone interact. energy: 0.348
local terms energy: -144.782084
where:
bonds (distance) C4'-P energy: -27.004
bonds (distance) P-C4' energy: -34.190
flat angles C4'-P-C4' energy: -32.134
flat angles P-C4'-P energy: -19.496
tors. eta vs tors. theta energy: -31.958
Dist. restrs. and SS energy: 8.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -454.623290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.623290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.228218 (E_RNA)
where:
Base-Base interactions energy: -324.526
where: short stacking energy: -121.105
Base-Backbone interact. energy: -1.039
local terms energy: -129.663734
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -26.298
flat angles C4'-P-C4' energy: -29.607
flat angles P-C4'-P energy: -18.961
tors. eta vs tors. theta energy: -30.815
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -397.530788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.530788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.675114 (E_RNA)
where:
Base-Base interactions energy: -278.227
where: short stacking energy: -111.770
Base-Backbone interact. energy: -0.414
local terms energy: -125.034226
where:
bonds (distance) C4'-P energy: -18.087
bonds (distance) P-C4' energy: -28.232
flat angles C4'-P-C4' energy: -32.232
flat angles P-C4'-P energy: -17.014
tors. eta vs tors. theta energy: -29.469
Dist. restrs. and SS energy: 6.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -550.940804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.940804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.159846 (E_RNA)
where:
Base-Base interactions energy: -378.090
where: short stacking energy: -155.199
Base-Backbone interact. energy: -0.851
local terms energy: -172.218101
where:
bonds (distance) C4'-P energy: -32.679
bonds (distance) P-C4' energy: -33.968
flat angles C4'-P-C4' energy: -38.970
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -46.342
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: 2, replica: 4
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -512.387876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.387876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.856227 (E_RNA)
where:
Base-Base interactions energy: -354.619
where: short stacking energy: -147.134
Base-Backbone interact. energy: -1.888
local terms energy: -156.349072
where:
bonds (distance) C4'-P energy: -18.475
bonds (distance) P-C4' energy: -36.494
flat angles C4'-P-C4' energy: -32.647
flat angles P-C4'-P energy: -26.425
tors. eta vs tors. theta energy: -42.308
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -530.183438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.183438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.453895 (E_RNA)
where:
Base-Base interactions energy: -366.273
where: short stacking energy: -134.811
Base-Backbone interact. energy: -0.967
local terms energy: -163.213481
where:
bonds (distance) C4'-P energy: -29.253
bonds (distance) P-C4' energy: -35.594
flat angles C4'-P-C4' energy: -34.979
flat angles P-C4'-P energy: -22.285
tors. eta vs tors. theta energy: -41.103
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: 4, replica: 8
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -512.152592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.152592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.228472 (E_RNA)
where:
Base-Base interactions energy: -349.400
where: short stacking energy: -151.235
Base-Backbone interact. energy: -0.221
local terms energy: -162.607997
where:
bonds (distance) C4'-P energy: -26.642
bonds (distance) P-C4' energy: -36.419
flat angles C4'-P-C4' energy: -37.266
flat angles P-C4'-P energy: -17.492
tors. eta vs tors. theta energy: -44.789
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: 2
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -495.024013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.024013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.345109 (E_RNA)
where:
Base-Base interactions energy: -340.325
where: short stacking energy: -138.527
Base-Backbone interact. energy: 1.911
local terms energy: -156.930379
where:
bonds (distance) C4'-P energy: -30.035
bonds (distance) P-C4' energy: -24.070
flat angles C4'-P-C4' energy: -34.246
flat angles P-C4'-P energy: -24.264
tors. eta vs tors. theta energy: -44.316
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -468.479372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.479372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.603936 (E_RNA)
where:
Base-Base interactions energy: -331.519
where: short stacking energy: -129.457
Base-Backbone interact. energy: -0.129
local terms energy: -136.955905
where:
bonds (distance) C4'-P energy: -26.084
bonds (distance) P-C4' energy: -34.320
flat angles C4'-P-C4' energy: -32.287
flat angles P-C4'-P energy: -12.682
tors. eta vs tors. theta energy: -31.583
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: 1
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -476.870933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.870933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.115375 (E_RNA)
where:
Base-Base interactions energy: -338.645
where: short stacking energy: -130.352
Base-Backbone interact. energy: -0.230
local terms energy: -141.241045
where:
bonds (distance) C4'-P energy: -24.524
bonds (distance) P-C4' energy: -34.105
flat angles C4'-P-C4' energy: -25.069
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -36.861
Dist. restrs. and SS energy: 3.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -439.364993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.364993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.079037 (E_RNA)
where:
Base-Base interactions energy: -305.282
where: short stacking energy: -116.515
Base-Backbone interact. energy: 0.739
local terms energy: -135.535913
where:
bonds (distance) C4'-P energy: -26.014
bonds (distance) P-C4' energy: -38.285
flat angles C4'-P-C4' energy: -23.262
flat angles P-C4'-P energy: -21.763
tors. eta vs tors. theta energy: -26.212
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: 9, replica: 7
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -406.715681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.715681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.728709 (E_RNA)
where:
Base-Base interactions energy: -287.995
where: short stacking energy: -97.857
Base-Backbone interact. energy: -1.846
local terms energy: -124.888354
where:
bonds (distance) C4'-P energy: -33.815
bonds (distance) P-C4' energy: -26.811
flat angles C4'-P-C4' energy: -27.703
flat angles P-C4'-P energy: -9.025
tors. eta vs tors. theta energy: -27.535
Dist. restrs. and SS energy: 8.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -430.691146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.691146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.290335 (E_RNA)
where:
Base-Base interactions energy: -317.542
where: short stacking energy: -133.546
Base-Backbone interact. energy: -0.753
local terms energy: -118.995448
where:
bonds (distance) C4'-P energy: -13.512
bonds (distance) P-C4' energy: -30.788
flat angles C4'-P-C4' energy: -24.814
flat angles P-C4'-P energy: -17.253
tors. eta vs tors. theta energy: -32.628
Dist. restrs. and SS energy: 6.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -539.627697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.627697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.739135 (E_RNA)
where:
Base-Base interactions energy: -369.652
where: short stacking energy: -153.765
Base-Backbone interact. energy: 1.012
local terms energy: -171.099880
where:
bonds (distance) C4'-P energy: -35.912
bonds (distance) P-C4' energy: -27.856
flat angles C4'-P-C4' energy: -40.365
flat angles P-C4'-P energy: -20.380
tors. eta vs tors. theta energy: -46.587
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: 10
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -540.674144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.674144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.821712 (E_RNA)
where:
Base-Base interactions energy: -377.989
where: short stacking energy: -148.155
Base-Backbone interact. energy: -0.595
local terms energy: -162.237144
where:
bonds (distance) C4'-P energy: -30.601
bonds (distance) P-C4' energy: -35.129
flat angles C4'-P-C4' energy: -33.640
flat angles P-C4'-P energy: -17.904
tors. eta vs tors. theta energy: -44.963
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: 9
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -523.956521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.956521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.188744 (E_RNA)
where:
Base-Base interactions energy: -361.786
where: short stacking energy: -141.705
Base-Backbone interact. energy: 0.372
local terms energy: -163.775002
where:
bonds (distance) C4'-P energy: -28.426
bonds (distance) P-C4' energy: -32.529
flat angles C4'-P-C4' energy: -38.231
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -42.745
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -520.026984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.026984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.170569 (E_RNA)
where:
Base-Base interactions energy: -361.684
where: short stacking energy: -143.678
Base-Backbone interact. energy: -1.276
local terms energy: -157.211035
where:
bonds (distance) C4'-P energy: -31.391
bonds (distance) P-C4' energy: -32.086
flat angles C4'-P-C4' energy: -27.651
flat angles P-C4'-P energy: -22.314
tors. eta vs tors. theta energy: -43.769
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: 2
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -510.572422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.572422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.145464 (E_RNA)
where:
Base-Base interactions energy: -351.349
where: short stacking energy: -151.219
Base-Backbone interact. energy: -0.837
local terms energy: -158.959180
where:
bonds (distance) C4'-P energy: -33.789
bonds (distance) P-C4' energy: -33.164
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -22.648
tors. eta vs tors. theta energy: -38.830
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -472.216088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.216088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.413423 (E_RNA)
where:
Base-Base interactions energy: -323.673
where: short stacking energy: -130.039
Base-Backbone interact. energy: -1.164
local terms energy: -147.576441
where:
bonds (distance) C4'-P energy: -25.165
bonds (distance) P-C4' energy: -38.040
flat angles C4'-P-C4' energy: -30.286
flat angles P-C4'-P energy: -20.709
tors. eta vs tors. theta energy: -33.377
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -461.117567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.117567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.327253 (E_RNA)
where:
Base-Base interactions energy: -337.757
where: short stacking energy: -137.859
Base-Backbone interact. energy: -0.728
local terms energy: -126.841884
where:
bonds (distance) C4'-P energy: -23.394
bonds (distance) P-C4' energy: -20.823
flat angles C4'-P-C4' energy: -29.196
flat angles P-C4'-P energy: -12.747
tors. eta vs tors. theta energy: -40.682
Dist. restrs. and SS energy: 4.210 (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: 5
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -452.959288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.959288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.175426 (E_RNA)
where:
Base-Base interactions energy: -316.288
where: short stacking energy: -123.315
Base-Backbone interact. energy: -0.827
local terms energy: -136.060670
where:
bonds (distance) C4'-P energy: -30.448
bonds (distance) P-C4' energy: -32.731
flat angles C4'-P-C4' energy: -31.923
flat angles P-C4'-P energy: -14.409
tors. eta vs tors. theta energy: -26.549
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -436.257400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.257400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.325943 (E_RNA)
where:
Base-Base interactions energy: -309.310
where: short stacking energy: -114.543
Base-Backbone interact. energy: 1.621
local terms energy: -134.636908
where:
bonds (distance) C4'-P energy: -29.626
bonds (distance) P-C4' energy: -30.732
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -15.843
tors. eta vs tors. theta energy: -28.348
Dist. restrs. and SS energy: 6.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -420.323887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.323887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.654773 (E_RNA)
where:
Base-Base interactions energy: -308.624
where: short stacking energy: -121.600
Base-Backbone interact. energy: 1.703
local terms energy: -118.733955
where:
bonds (distance) C4'-P energy: -25.421
bonds (distance) P-C4' energy: -22.194
flat angles C4'-P-C4' energy: -20.442
flat angles P-C4'-P energy: -26.133
tors. eta vs tors. theta energy: -24.544
Dist. restrs. and SS energy: 5.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -534.486359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.486359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.939823 (E_RNA)
where:
Base-Base interactions energy: -368.645
where: short stacking energy: -150.394
Base-Backbone interact. energy: 0.713
local terms energy: -167.007687
where:
bonds (distance) C4'-P energy: -37.906
bonds (distance) P-C4' energy: -27.758
flat angles C4'-P-C4' energy: -38.355
flat angles P-C4'-P energy: -19.080
tors. eta vs tors. theta energy: -43.909
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -541.611826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.611826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.709472 (E_RNA)
where:
Base-Base interactions energy: -383.225
where: short stacking energy: -158.538
Base-Backbone interact. energy: -1.527
local terms energy: -156.957905
where:
bonds (distance) C4'-P energy: -33.619
bonds (distance) P-C4' energy: -28.119
flat angles C4'-P-C4' energy: -33.337
flat angles P-C4'-P energy: -21.594
tors. eta vs tors. theta energy: -40.288
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -518.380785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.380785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.701646 (E_RNA)
where:
Base-Base interactions energy: -355.315
where: short stacking energy: -137.216
Base-Backbone interact. energy: -1.093
local terms energy: -162.293737
where:
bonds (distance) C4'-P energy: -26.223
bonds (distance) P-C4' energy: -29.764
flat angles C4'-P-C4' energy: -38.189
flat angles P-C4'-P energy: -25.155
tors. eta vs tors. theta energy: -42.962
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: 2
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -501.095348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.095348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.752779 (E_RNA)
where:
Base-Base interactions energy: -342.182
where: short stacking energy: -138.947
Base-Backbone interact. energy: -1.254
local terms energy: -158.317164
where:
bonds (distance) C4'-P energy: -28.928
bonds (distance) P-C4' energy: -32.308
flat angles C4'-P-C4' energy: -33.083
flat angles P-C4'-P energy: -21.154
tors. eta vs tors. theta energy: -42.844
Dist. restrs. and SS energy: 0.657 (S_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: 55
Temperature: 1.100000
Total energy: -493.944588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.944588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.305034 (E_RNA)
where:
Base-Base interactions energy: -328.327
where: short stacking energy: -127.642
Base-Backbone interact. energy: 0.505
local terms energy: -166.483725
where:
bonds (distance) C4'-P energy: -32.610
bonds (distance) P-C4' energy: -36.550
flat angles C4'-P-C4' energy: -35.129
flat angles P-C4'-P energy: -24.418
tors. eta vs tors. theta energy: -37.777
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: 1
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -486.207893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.207893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.201261 (E_RNA)
where:
Base-Base interactions energy: -335.275
where: short stacking energy: -136.906
Base-Backbone interact. energy: -0.047
local terms energy: -153.879258
where:
bonds (distance) C4'-P energy: -31.348
bonds (distance) P-C4' energy: -30.675
flat angles C4'-P-C4' energy: -31.142
flat angles P-C4'-P energy: -23.070
tors. eta vs tors. theta energy: -37.645
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: 7, replica: 3
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -450.577325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.577325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.923178 (E_RNA)
where:
Base-Base interactions energy: -309.284
where: short stacking energy: -123.351
Base-Backbone interact. energy: -0.716
local terms energy: -140.923029
where:
bonds (distance) C4'-P energy: -30.689
bonds (distance) P-C4' energy: -31.133
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -19.010
tors. eta vs tors. theta energy: -28.899
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: 6
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -470.152152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.152152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.025033 (E_RNA)
where:
Base-Base interactions energy: -328.718
where: short stacking energy: -127.064
Base-Backbone interact. energy: -1.020
local terms energy: -147.287078
where:
bonds (distance) C4'-P energy: -30.797
bonds (distance) P-C4' energy: -28.778
flat angles C4'-P-C4' energy: -25.407
flat angles P-C4'-P energy: -23.263
tors. eta vs tors. theta energy: -39.043
Dist. restrs. and SS energy: 6.873 (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: 5
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -432.283526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.283526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.392672 (E_RNA)
where:
Base-Base interactions energy: -307.093
where: short stacking energy: -113.920
Base-Backbone interact. energy: -0.788
local terms energy: -124.512031
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -19.535
flat angles C4'-P-C4' energy: -37.106
flat angles P-C4'-P energy: -16.184
tors. eta vs tors. theta energy: -25.068
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -411.100361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.100361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.673740 (E_RNA)
where:
Base-Base interactions energy: -309.947
where: short stacking energy: -123.166
Base-Backbone interact. energy: -1.277
local terms energy: -105.450200
where:
bonds (distance) C4'-P energy: -8.792
bonds (distance) P-C4' energy: -20.290
flat angles C4'-P-C4' energy: -24.649
flat angles P-C4'-P energy: -19.635
tors. eta vs tors. theta energy: -32.084
Dist. restrs. and SS energy: 5.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -549.701598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.701598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.462623 (E_RNA)
where:
Base-Base interactions energy: -384.749
where: short stacking energy: -157.432
Base-Backbone interact. energy: -0.573
local terms energy: -165.140212
where:
bonds (distance) C4'-P energy: -35.098
bonds (distance) P-C4' energy: -33.186
flat angles C4'-P-C4' energy: -33.835
flat angles P-C4'-P energy: -19.776
tors. eta vs tors. theta energy: -43.245
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: 2, replica: 9
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -536.901585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.901585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.833736 (E_RNA)
where:
Base-Base interactions energy: -385.974
where: short stacking energy: -140.303
Base-Backbone interact. energy: -0.320
local terms energy: -151.540266
where:
bonds (distance) C4'-P energy: -27.498
bonds (distance) P-C4' energy: -32.096
flat angles C4'-P-C4' energy: -28.265
flat angles P-C4'-P energy: -24.989
tors. eta vs tors. theta energy: -38.693
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: 3, replica: 10
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -529.543157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.543157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.113830 (E_RNA)
where:
Base-Base interactions energy: -362.228
where: short stacking energy: -145.854
Base-Backbone interact. energy: -0.456
local terms energy: -167.429740
where:
bonds (distance) C4'-P energy: -27.590
bonds (distance) P-C4' energy: -34.970
flat angles C4'-P-C4' energy: -35.613
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -48.228
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: 4, replica: 2
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -518.643056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.643056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.193650 (E_RNA)
where:
Base-Base interactions energy: -360.375
where: short stacking energy: -138.452
Base-Backbone interact. energy: -1.496
local terms energy: -157.322247
where:
bonds (distance) C4'-P energy: -32.784
bonds (distance) P-C4' energy: -32.842
flat angles C4'-P-C4' energy: -34.626
flat angles P-C4'-P energy: -16.185
tors. eta vs tors. theta energy: -40.886
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: 5, replica: 8
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -506.766823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.766823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.235595 (E_RNA)
where:
Base-Base interactions energy: -357.181
where: short stacking energy: -145.956
Base-Backbone interact. energy: -0.623
local terms energy: -149.431006
where:
bonds (distance) C4'-P energy: -26.255
bonds (distance) P-C4' energy: -29.701
flat angles C4'-P-C4' energy: -32.106
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -41.621
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: 6, replica: 1
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -479.457554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.457554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.773593 (E_RNA)
where:
Base-Base interactions energy: -336.684
where: short stacking energy: -138.899
Base-Backbone interact. energy: -0.749
local terms energy: -145.340491
where:
bonds (distance) C4'-P energy: -28.832
bonds (distance) P-C4' energy: -27.474
flat angles C4'-P-C4' energy: -33.680
flat angles P-C4'-P energy: -12.036
tors. eta vs tors. theta energy: -43.318
Dist. restrs. and SS energy: 3.316 (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: 6
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -465.282994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.282994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.257504 (E_RNA)
where:
Base-Base interactions energy: -316.986
where: short stacking energy: -117.748
Base-Backbone interact. energy: -1.103
local terms energy: -153.169031
where:
bonds (distance) C4'-P energy: -33.387
bonds (distance) P-C4' energy: -32.728
flat angles C4'-P-C4' energy: -34.894
flat angles P-C4'-P energy: -20.409
tors. eta vs tors. theta energy: -31.751
Dist. restrs. and SS energy: 5.975 (S_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: 56
Temperature: 1.250000
Total energy: -446.774526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.774526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.975427 (E_RNA)
where:
Base-Base interactions energy: -317.942
where: short stacking energy: -118.824
Base-Backbone interact. energy: -0.444
local terms energy: -128.590259
where:
bonds (distance) C4'-P energy: -27.955
bonds (distance) P-C4' energy: -36.151
flat angles C4'-P-C4' energy: -24.992
flat angles P-C4'-P energy: -13.472
tors. eta vs tors. theta energy: -26.021
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: 56
Temperature: 1.300000
Total energy: -426.679613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.679613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.195742 (E_RNA)
where:
Base-Base interactions energy: -295.388
where: short stacking energy: -114.050
Base-Backbone interact. energy: -0.247
local terms energy: -131.561060
where:
bonds (distance) C4'-P energy: -24.235
bonds (distance) P-C4' energy: -24.854
flat angles C4'-P-C4' energy: -31.555
flat angles P-C4'-P energy: -23.344
tors. eta vs tors. theta energy: -27.574
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: 7
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -383.639489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.639489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.013623 (E_RNA)
where:
Base-Base interactions energy: -267.058
where: short stacking energy: -91.419
Base-Backbone interact. energy: 0.158
local terms energy: -121.113010
where:
bonds (distance) C4'-P energy: -24.600
bonds (distance) P-C4' energy: -19.111
flat angles C4'-P-C4' energy: -26.910
flat angles P-C4'-P energy: -20.552
tors. eta vs tors. theta energy: -29.940
Dist. restrs. and SS energy: 4.374 (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: 4
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -530.967652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.967652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.978912 (E_RNA)
where:
Base-Base interactions energy: -362.838
where: short stacking energy: -141.584
Base-Backbone interact. energy: -0.448
local terms energy: -167.692043
where:
bonds (distance) C4'-P energy: -32.039
bonds (distance) P-C4' energy: -31.155
flat angles C4'-P-C4' energy: -35.744
flat angles P-C4'-P energy: -26.746
tors. eta vs tors. theta energy: -42.008
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: 9
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -536.603939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.603939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.693815 (E_RNA)
where:
Base-Base interactions energy: -390.749
where: short stacking energy: -143.716
Base-Backbone interact. energy: -0.207
local terms energy: -145.737105
where:
bonds (distance) C4'-P energy: -26.462
bonds (distance) P-C4' energy: -34.090
flat angles C4'-P-C4' energy: -33.037
flat angles P-C4'-P energy: -17.313
tors. eta vs tors. theta energy: -34.835
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -528.986704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.986704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.465920 (E_RNA)
where:
Base-Base interactions energy: -360.491
where: short stacking energy: -152.559
Base-Backbone interact. energy: 0.301
local terms energy: -169.275627
where:
bonds (distance) C4'-P energy: -32.697
bonds (distance) P-C4' energy: -36.575
flat angles C4'-P-C4' energy: -36.403
flat angles P-C4'-P energy: -21.724
tors. eta vs tors. theta energy: -41.877
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -515.561416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.561416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.037970 (E_RNA)
where:
Base-Base interactions energy: -354.443
where: short stacking energy: -145.168
Base-Backbone interact. energy: -1.141
local terms energy: -160.454092
where:
bonds (distance) C4'-P energy: -25.153
bonds (distance) P-C4' energy: -28.035
flat angles C4'-P-C4' energy: -35.953
flat angles P-C4'-P energy: -25.864
tors. eta vs tors. theta energy: -45.449
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -504.689405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.689405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.862806 (E_RNA)
where:
Base-Base interactions energy: -347.944
where: short stacking energy: -148.559
Base-Backbone interact. energy: -0.718
local terms energy: -156.201242
where:
bonds (distance) C4'-P energy: -30.207
bonds (distance) P-C4' energy: -29.200
flat angles C4'-P-C4' energy: -33.757
flat angles P-C4'-P energy: -19.975
tors. eta vs tors. theta energy: -43.061
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: 6
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -482.236537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.236537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.555346 (E_RNA)
where:
Base-Base interactions energy: -346.166
where: short stacking energy: -140.205
Base-Backbone interact. energy: 0.603
local terms energy: -142.992570
where:
bonds (distance) C4'-P energy: -25.695
bonds (distance) P-C4' energy: -29.845
flat angles C4'-P-C4' energy: -33.662
flat angles P-C4'-P energy: -18.055
tors. eta vs tors. theta energy: -35.736
Dist. restrs. and SS energy: 6.319 (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: 1
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -476.622731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.622731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.503234 (E_RNA)
where:
Base-Base interactions energy: -346.117
where: short stacking energy: -142.437
Base-Backbone interact. energy: 6.041
local terms energy: -139.427597
where:
bonds (distance) C4'-P energy: -30.258
bonds (distance) P-C4' energy: -18.517
flat angles C4'-P-C4' energy: -28.989
flat angles P-C4'-P energy: -23.070
tors. eta vs tors. theta energy: -38.594
Dist. restrs. and SS energy: 2.881 (S_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: 57
Temperature: 1.250000
Total energy: -441.238461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.238461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.517117 (E_RNA)
where:
Base-Base interactions energy: -305.219
where: short stacking energy: -118.553
Base-Backbone interact. energy: -0.163
local terms energy: -136.135262
where:
bonds (distance) C4'-P energy: -25.122
bonds (distance) P-C4' energy: -25.467
flat angles C4'-P-C4' energy: -34.820
flat angles P-C4'-P energy: -17.114
tors. eta vs tors. theta energy: -33.613
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: 3
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -447.149273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.149273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.628500 (E_RNA)
where:
Base-Base interactions energy: -302.248
where: short stacking energy: -110.691
Base-Backbone interact. energy: -1.132
local terms energy: -144.249024
where:
bonds (distance) C4'-P energy: -28.805
bonds (distance) P-C4' energy: -25.782
flat angles C4'-P-C4' energy: -29.889
flat angles P-C4'-P energy: -28.067
tors. eta vs tors. theta energy: -31.706
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: 10, replica: 7
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -379.786750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.786750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.602394 (E_RNA)
where:
Base-Base interactions energy: -260.302
where: short stacking energy: -107.617
Base-Backbone interact. energy: -1.262
local terms energy: -120.038529
where:
bonds (distance) C4'-P energy: -31.807
bonds (distance) P-C4' energy: -22.921
flat angles C4'-P-C4' energy: -21.898
flat angles P-C4'-P energy: -16.593
tors. eta vs tors. theta energy: -26.819
Dist. restrs. and SS energy: 1.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -542.133377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.133377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.781476 (E_RNA)
where:
Base-Base interactions energy: -380.740
where: short stacking energy: -152.992
Base-Backbone interact. energy: -0.392
local terms energy: -161.649045
where:
bonds (distance) C4'-P energy: -33.905
bonds (distance) P-C4' energy: -32.553
flat angles C4'-P-C4' energy: -34.438
flat angles P-C4'-P energy: -22.716
tors. eta vs tors. theta energy: -38.038
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: 2, replica: 4
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -538.453006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.453006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.850832 (E_RNA)
where:
Base-Base interactions energy: -373.514
where: short stacking energy: -149.292
Base-Backbone interact. energy: -0.679
local terms energy: -164.658165
where:
bonds (distance) C4'-P energy: -36.526
bonds (distance) P-C4' energy: -35.229
flat angles C4'-P-C4' energy: -37.273
flat angles P-C4'-P energy: -19.059
tors. eta vs tors. theta energy: -36.571
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: 8
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -528.308938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.308938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.567779 (E_RNA)
where:
Base-Base interactions energy: -363.999
where: short stacking energy: -143.288
Base-Backbone interact. energy: 0.650
local terms energy: -165.218481
where:
bonds (distance) C4'-P energy: -32.895
bonds (distance) P-C4' energy: -29.970
flat angles C4'-P-C4' energy: -38.321
flat angles P-C4'-P energy: -26.732
tors. eta vs tors. theta energy: -37.301
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: 10
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -520.672271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.672271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.756694 (E_RNA)
where:
Base-Base interactions energy: -357.301
where: short stacking energy: -147.319
Base-Backbone interact. energy: -1.353
local terms energy: -162.102601
where:
bonds (distance) C4'-P energy: -35.479
bonds (distance) P-C4' energy: -33.284
flat angles C4'-P-C4' energy: -34.869
flat angles P-C4'-P energy: -19.967
tors. eta vs tors. theta energy: -38.505
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: 6
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -498.728363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.728363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.194107 (E_RNA)
where:
Base-Base interactions energy: -354.864
where: short stacking energy: -139.736
Base-Backbone interact. energy: -1.011
local terms energy: -149.319280
where:
bonds (distance) C4'-P energy: -29.369
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -29.809
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -38.088
Dist. restrs. and SS energy: 6.466 (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: 2
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -489.306178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.306178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.707532 (E_RNA)
where:
Base-Base interactions energy: -334.640
where: short stacking energy: -141.042
Base-Backbone interact. energy: 0.072
local terms energy: -155.139878
where:
bonds (distance) C4'-P energy: -35.162
bonds (distance) P-C4' energy: -29.397
flat angles C4'-P-C4' energy: -34.760
flat angles P-C4'-P energy: -18.667
tors. eta vs tors. theta energy: -37.154
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: 7, replica: 5
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -449.917799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.917799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.887034 (E_RNA)
where:
Base-Base interactions energy: -308.007
where: short stacking energy: -121.822
Base-Backbone interact. energy: -1.332
local terms energy: -141.548621
where:
bonds (distance) C4'-P energy: -30.312
bonds (distance) P-C4' energy: -34.331
flat angles C4'-P-C4' energy: -33.504
flat angles P-C4'-P energy: -14.581
tors. eta vs tors. theta energy: -28.821
Dist. restrs. and SS energy: 0.969 (S_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: 58
Temperature: 1.250000
Total energy: -466.250078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.250078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.626755 (E_RNA)
where:
Base-Base interactions energy: -325.962
where: short stacking energy: -131.136
Base-Backbone interact. energy: -0.430
local terms energy: -140.234484
where:
bonds (distance) C4'-P energy: -31.811
bonds (distance) P-C4' energy: -30.700
flat angles C4'-P-C4' energy: -25.033
flat angles P-C4'-P energy: -19.170
tors. eta vs tors. theta energy: -33.521
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: 3
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -447.421489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.421489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.665796 (E_RNA)
where:
Base-Base interactions energy: -312.021
where: short stacking energy: -114.918
Base-Backbone interact. energy: -1.247
local terms energy: -134.398044
where:
bonds (distance) C4'-P energy: -28.474
bonds (distance) P-C4' energy: -31.382
flat angles C4'-P-C4' energy: -36.418
flat angles P-C4'-P energy: -10.855
tors. eta vs tors. theta energy: -27.268
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -365.676562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.676562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.859624 (E_RNA)
where:
Base-Base interactions energy: -253.550
where: short stacking energy: -90.486
Base-Backbone interact. energy: -0.052
local terms energy: -120.257463
where:
bonds (distance) C4'-P energy: -22.231
bonds (distance) P-C4' energy: -31.355
flat angles C4'-P-C4' energy: -28.930
flat angles P-C4'-P energy: -17.047
tors. eta vs tors. theta energy: -20.694
Dist. restrs. and SS energy: 8.183 (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: 9
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -557.998045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.998045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.471169 (E_RNA)
where:
Base-Base interactions energy: -389.269
where: short stacking energy: -156.887
Base-Backbone interact. energy: -0.964
local terms energy: -168.237859
where:
bonds (distance) C4'-P energy: -31.341
bonds (distance) P-C4' energy: -34.119
flat angles C4'-P-C4' energy: -35.064
flat angles P-C4'-P energy: -23.903
tors. eta vs tors. theta energy: -43.811
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -524.068835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.068835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.412858 (E_RNA)
where:
Base-Base interactions energy: -362.877
where: short stacking energy: -154.392
Base-Backbone interact. energy: -0.626
local terms energy: -160.909662
where:
bonds (distance) C4'-P energy: -26.841
bonds (distance) P-C4' energy: -32.300
flat angles C4'-P-C4' energy: -36.304
flat angles P-C4'-P energy: -25.010
tors. eta vs tors. theta energy: -40.453
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: 59
Temperature: 1.000000
Total energy: -536.331457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.331457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.661512 (E_RNA)
where:
Base-Base interactions energy: -369.242
where: short stacking energy: -151.810
Base-Backbone interact. energy: -0.875
local terms energy: -166.545109
where:
bonds (distance) C4'-P energy: -28.421
bonds (distance) P-C4' energy: -30.046
flat angles C4'-P-C4' energy: -39.270
flat angles P-C4'-P energy: -25.330
tors. eta vs tors. theta energy: -43.478
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -500.857610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.857610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.853535 (E_RNA)
where:
Base-Base interactions energy: -349.063
where: short stacking energy: -141.302
Base-Backbone interact. energy: -2.132
local terms energy: -150.658577
where:
bonds (distance) C4'-P energy: -29.946
bonds (distance) P-C4' energy: -32.916
flat angles C4'-P-C4' energy: -31.033
flat angles P-C4'-P energy: -16.116
tors. eta vs tors. theta energy: -40.647
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: 5, replica: 6
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -508.831608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.831608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.671145 (E_RNA)
where:
Base-Base interactions energy: -347.708
where: short stacking energy: -144.442
Base-Backbone interact. energy: 0.444
local terms energy: -167.407322
where:
bonds (distance) C4'-P energy: -30.459
bonds (distance) P-C4' energy: -37.533
flat angles C4'-P-C4' energy: -29.819
flat angles P-C4'-P energy: -25.940
tors. eta vs tors. theta energy: -43.655
Dist. restrs. and SS energy: 5.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -480.354619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.354619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.306341 (E_RNA)
where:
Base-Base interactions energy: -334.604
where: short stacking energy: -139.337
Base-Backbone interact. energy: -1.553
local terms energy: -145.149755
where:
bonds (distance) C4'-P energy: -29.234
bonds (distance) P-C4' energy: -32.002
flat angles C4'-P-C4' energy: -30.683
flat angles P-C4'-P energy: -16.969
tors. eta vs tors. theta energy: -36.262
Dist. restrs. and SS energy: 0.952 (S_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: 59
Temperature: 1.200000
Total energy: -457.397966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.397966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.555800 (E_RNA)
where:
Base-Base interactions energy: -319.508
where: short stacking energy: -115.237
Base-Backbone interact. energy: 1.281
local terms energy: -139.329286
where:
bonds (distance) C4'-P energy: -25.980
bonds (distance) P-C4' energy: -34.551
flat angles C4'-P-C4' energy: -31.006
flat angles P-C4'-P energy: -13.804
tors. eta vs tors. theta energy: -33.988
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: 8, replica: 1
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -458.138943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.138943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.133885 (E_RNA)
where:
Base-Base interactions energy: -315.577
where: short stacking energy: -129.647
Base-Backbone interact. energy: -0.570
local terms energy: -142.986237
where:
bonds (distance) C4'-P energy: -30.674
bonds (distance) P-C4' energy: -33.737
flat angles C4'-P-C4' energy: -26.781
flat angles P-C4'-P energy: -16.871
tors. eta vs tors. theta energy: -34.923
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: 9, replica: 3
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -437.194482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.194482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.330936 (E_RNA)
where:
Base-Base interactions energy: -319.512
where: short stacking energy: -127.676
Base-Backbone interact. energy: -0.928
local terms energy: -116.891121
where:
bonds (distance) C4'-P energy: -25.934
bonds (distance) P-C4' energy: -27.351
flat angles C4'-P-C4' energy: -23.400
flat angles P-C4'-P energy: -14.735
tors. eta vs tors. theta energy: -25.471
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: 10, replica: 7
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -378.002824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.002824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.545536 (E_RNA)
where:
Base-Base interactions energy: -270.327
where: short stacking energy: -103.744
Base-Backbone interact. energy: -0.820
local terms energy: -107.398133
where:
bonds (distance) C4'-P energy: -25.707
bonds (distance) P-C4' energy: -28.278
flat angles C4'-P-C4' energy: -18.605
flat angles P-C4'-P energy: -16.980
tors. eta vs tors. theta energy: -17.828
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -544.688476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.688476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.456266 (E_RNA)
where:
Base-Base interactions energy: -370.719
where: short stacking energy: -156.520
Base-Backbone interact. energy: -0.963
local terms energy: -173.773895
where:
bonds (distance) C4'-P energy: -31.992
bonds (distance) P-C4' energy: -31.813
flat angles C4'-P-C4' energy: -40.050
flat angles P-C4'-P energy: -26.764
tors. eta vs tors. theta energy: -43.154
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: 2, replica: 9
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -540.297262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.297262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.675569 (E_RNA)
where:
Base-Base interactions energy: -384.536
where: short stacking energy: -147.179
Base-Backbone interact. energy: -0.278
local terms energy: -155.861379
where:
bonds (distance) C4'-P energy: -26.539
bonds (distance) P-C4' energy: -34.309
flat angles C4'-P-C4' energy: -38.299
flat angles P-C4'-P energy: -22.770
tors. eta vs tors. theta energy: -33.945
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -523.577673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.577673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.021986 (E_RNA)
where:
Base-Base interactions energy: -357.626
where: short stacking energy: -147.496
Base-Backbone interact. energy: -0.734
local terms energy: -165.661675
where:
bonds (distance) C4'-P energy: -32.791
bonds (distance) P-C4' energy: -32.398
flat angles C4'-P-C4' energy: -37.797
flat angles P-C4'-P energy: -20.585
tors. eta vs tors. theta energy: -42.090
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -535.717798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.717798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.873198 (E_RNA)
where:
Base-Base interactions energy: -375.586
where: short stacking energy: -145.077
Base-Backbone interact. energy: -3.243
local terms energy: -157.044243
where:
bonds (distance) C4'-P energy: -23.937
bonds (distance) P-C4' energy: -27.846
flat angles C4'-P-C4' energy: -34.405
flat angles P-C4'-P energy: -27.927
tors. eta vs tors. theta energy: -42.929
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: 2
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -500.119463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.119463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.859593 (E_RNA)
where:
Base-Base interactions energy: -345.849
where: short stacking energy: -145.641
Base-Backbone interact. energy: 1.115
local terms energy: -156.125650
where:
bonds (distance) C4'-P energy: -28.287
bonds (distance) P-C4' energy: -34.644
flat angles C4'-P-C4' energy: -29.822
flat angles P-C4'-P energy: -20.186
tors. eta vs tors. theta energy: -43.187
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: 6, replica: 6
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -465.914023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.914023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.249483 (E_RNA)
where:
Base-Base interactions energy: -335.893
where: short stacking energy: -138.264
Base-Backbone interact. energy: -0.766
local terms energy: -135.590587
where:
bonds (distance) C4'-P energy: -23.087
bonds (distance) P-C4' energy: -24.467
flat angles C4'-P-C4' energy: -30.870
flat angles P-C4'-P energy: -21.717
tors. eta vs tors. theta energy: -35.450
Dist. restrs. and SS energy: 6.335 (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: 1
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -459.902324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.902324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.289093 (E_RNA)
where:
Base-Base interactions energy: -322.536
where: short stacking energy: -123.809
Base-Backbone interact. energy: -1.218
local terms energy: -136.534612
where:
bonds (distance) C4'-P energy: -27.928
bonds (distance) P-C4' energy: -23.525
flat angles C4'-P-C4' energy: -32.099
flat angles P-C4'-P energy: -19.990
tors. eta vs tors. theta energy: -32.993
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -441.282123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.282123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.861253 (E_RNA)
where:
Base-Base interactions energy: -310.803
where: short stacking energy: -113.983
Base-Backbone interact. energy: -0.846
local terms energy: -130.212713
where:
bonds (distance) C4'-P energy: -27.398
bonds (distance) P-C4' energy: -25.481
flat angles C4'-P-C4' energy: -30.260
flat angles P-C4'-P energy: -20.526
tors. eta vs tors. theta energy: -26.547
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -415.699467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.699467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.775587 (E_RNA)
where:
Base-Base interactions energy: -292.389
where: short stacking energy: -111.535
Base-Backbone interact. energy: -0.503
local terms energy: -123.883775
where:
bonds (distance) C4'-P energy: -27.014
bonds (distance) P-C4' energy: -18.772
flat angles C4'-P-C4' energy: -26.120
flat angles P-C4'-P energy: -18.567
tors. eta vs tors. theta energy: -33.410
Dist. restrs. and SS energy: 1.076 (S_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: 60
Temperature: 1.350000
Total energy: -396.491914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.491914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.687371 (E_RNA)
where:
Base-Base interactions energy: -294.956
where: short stacking energy: -111.522
Base-Backbone interact. energy: 0.068
local terms energy: -101.798947
where:
bonds (distance) C4'-P energy: -27.779
bonds (distance) P-C4' energy: -23.792
flat angles C4'-P-C4' energy: -23.044
flat angles P-C4'-P energy: -5.771
tors. eta vs tors. theta energy: -21.412
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -554.709785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.709785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.121974 (E_RNA)
where:
Base-Base interactions energy: -391.067
where: short stacking energy: -156.852
Base-Backbone interact. energy: -0.575
local terms energy: -163.479774
where:
bonds (distance) C4'-P energy: -27.236
bonds (distance) P-C4' energy: -33.912
flat angles C4'-P-C4' energy: -37.263
flat angles P-C4'-P energy: -21.419
tors. eta vs tors. theta energy: -43.649
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -534.692393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.692393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.081100 (E_RNA)
where:
Base-Base interactions energy: -379.167
where: short stacking energy: -152.940
Base-Backbone interact. energy: 1.590
local terms energy: -157.503894
where:
bonds (distance) C4'-P energy: -30.010
bonds (distance) P-C4' energy: -30.160
flat angles C4'-P-C4' energy: -37.403
flat angles P-C4'-P energy: -16.777
tors. eta vs tors. theta energy: -43.153
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: 3, replica: 10
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -519.790293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.790293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.207099 (E_RNA)
where:
Base-Base interactions energy: -349.281
where: short stacking energy: -155.555
Base-Backbone interact. energy: -0.244
local terms energy: -170.682344
where:
bonds (distance) C4'-P energy: -35.683
bonds (distance) P-C4' energy: -31.134
flat angles C4'-P-C4' energy: -35.751
flat angles P-C4'-P energy: -25.296
tors. eta vs tors. theta energy: -42.819
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: 4, replica: 8
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -504.980956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.980956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.046847 (E_RNA)
where:
Base-Base interactions energy: -348.194
where: short stacking energy: -141.391
Base-Backbone interact. energy: 0.262
local terms energy: -157.114811
where:
bonds (distance) C4'-P energy: -26.503
bonds (distance) P-C4' energy: -32.635
flat angles C4'-P-C4' energy: -32.593
flat angles P-C4'-P energy: -23.482
tors. eta vs tors. theta energy: -41.902
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: 5, replica: 2
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -490.618750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.618750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.413806 (E_RNA)
where:
Base-Base interactions energy: -337.769
where: short stacking energy: -139.146
Base-Backbone interact. energy: -0.335
local terms energy: -153.309448
where:
bonds (distance) C4'-P energy: -31.939
bonds (distance) P-C4' energy: -22.926
flat angles C4'-P-C4' energy: -34.569
flat angles P-C4'-P energy: -25.048
tors. eta vs tors. theta energy: -38.828
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: 6
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -463.672871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.672871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.429367 (E_RNA)
where:
Base-Base interactions energy: -324.401
where: short stacking energy: -119.470
Base-Backbone interact. energy: -0.788
local terms energy: -141.239745
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -26.655
flat angles C4'-P-C4' energy: -31.395
flat angles P-C4'-P energy: -24.765
tors. eta vs tors. theta energy: -31.175
Dist. restrs. and SS energy: 2.756 (S_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: 61
Temperature: 1.200000
Total energy: -467.994053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.994053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.410411 (E_RNA)
where:
Base-Base interactions energy: -323.817
where: short stacking energy: -130.026
Base-Backbone interact. energy: -0.365
local terms energy: -144.228546
where:
bonds (distance) C4'-P energy: -28.992
bonds (distance) P-C4' energy: -31.625
flat angles C4'-P-C4' energy: -23.536
flat angles P-C4'-P energy: -24.709
tors. eta vs tors. theta energy: -35.367
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: 8, replica: 5
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -462.295621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.295621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.584349 (E_RNA)
where:
Base-Base interactions energy: -322.919
where: short stacking energy: -113.717
Base-Backbone interact. energy: 1.896
local terms energy: -141.561405
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -36.516
flat angles C4'-P-C4' energy: -30.238
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -23.488
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -436.427552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.427552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.603429 (E_RNA)
where:
Base-Base interactions energy: -306.479
where: short stacking energy: -115.205
Base-Backbone interact. energy: 0.058
local terms energy: -130.182568
where:
bonds (distance) C4'-P energy: -27.008
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -27.798
flat angles P-C4'-P energy: -13.907
tors. eta vs tors. theta energy: -31.351
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: 10, replica: 7
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -421.521156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.521156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.275919 (E_RNA)
where:
Base-Base interactions energy: -292.065
where: short stacking energy: -115.619
Base-Backbone interact. energy: -0.481
local terms energy: -129.729363
where:
bonds (distance) C4'-P energy: -24.116
bonds (distance) P-C4' energy: -23.419
flat angles C4'-P-C4' energy: -34.093
flat angles P-C4'-P energy: -16.588
tors. eta vs tors. theta energy: -31.512
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -539.935232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.935232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.160696 (E_RNA)
where:
Base-Base interactions energy: -375.924
where: short stacking energy: -151.202
Base-Backbone interact. energy: -2.150
local terms energy: -162.086581
where:
bonds (distance) C4'-P energy: -36.274
bonds (distance) P-C4' energy: -30.006
flat angles C4'-P-C4' energy: -32.573
flat angles P-C4'-P energy: -22.862
tors. eta vs tors. theta energy: -40.372
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: 2, replica: 4
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -539.474118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.474118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.801330 (E_RNA)
where:
Base-Base interactions energy: -367.888
where: short stacking energy: -152.613
Base-Backbone interact. energy: -1.429
local terms energy: -170.483990
where:
bonds (distance) C4'-P energy: -35.721
bonds (distance) P-C4' energy: -27.286
flat angles C4'-P-C4' energy: -38.977
flat angles P-C4'-P energy: -21.213
tors. eta vs tors. theta energy: -47.287
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: 3, replica: 10
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -524.293900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.293900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.326654 (E_RNA)
where:
Base-Base interactions energy: -355.654
where: short stacking energy: -153.047
Base-Backbone interact. energy: -0.914
local terms energy: -168.758441
where:
bonds (distance) C4'-P energy: -35.028
bonds (distance) P-C4' energy: -33.798
flat angles C4'-P-C4' energy: -36.567
flat angles P-C4'-P energy: -19.006
tors. eta vs tors. theta energy: -44.360
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -519.496181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.496181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.771074 (E_RNA)
where:
Base-Base interactions energy: -367.372
where: short stacking energy: -151.898
Base-Backbone interact. energy: -0.726
local terms energy: -151.673299
where:
bonds (distance) C4'-P energy: -25.739
bonds (distance) P-C4' energy: -31.133
flat angles C4'-P-C4' energy: -33.332
flat angles P-C4'-P energy: -17.331
tors. eta vs tors. theta energy: -44.138
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: 5, replica: 2
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -487.831329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.831329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.448374 (E_RNA)
where:
Base-Base interactions energy: -337.240
where: short stacking energy: -140.333
Base-Backbone interact. energy: -1.939
local terms energy: -149.269808
where:
bonds (distance) C4'-P energy: -28.391
bonds (distance) P-C4' energy: -26.828
flat angles C4'-P-C4' energy: -29.466
flat angles P-C4'-P energy: -25.119
tors. eta vs tors. theta energy: -39.466
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -462.148003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.148003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.524415 (E_RNA)
where:
Base-Base interactions energy: -331.525
where: short stacking energy: -122.307
Base-Backbone interact. energy: -0.242
local terms energy: -133.757480
where:
bonds (distance) C4'-P energy: -27.301
bonds (distance) P-C4' energy: -20.529
flat angles C4'-P-C4' energy: -26.507
flat angles P-C4'-P energy: -24.430
tors. eta vs tors. theta energy: -34.990
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: 7, replica: 1
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -471.647138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.647138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.268778 (E_RNA)
where:
Base-Base interactions energy: -328.831
where: short stacking energy: -132.138
Base-Backbone interact. energy: -1.303
local terms energy: -142.134298
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -33.319
flat angles C4'-P-C4' energy: -30.875
flat angles P-C4'-P energy: -18.149
tors. eta vs tors. theta energy: -32.116
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: 8, replica: 5
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -452.149252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.149252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.821275 (E_RNA)
where:
Base-Base interactions energy: -318.741
where: short stacking energy: -124.029
Base-Backbone interact. energy: -2.182
local terms energy: -131.898302
where:
bonds (distance) C4'-P energy: -24.082
bonds (distance) P-C4' energy: -26.532
flat angles C4'-P-C4' energy: -28.126
flat angles P-C4'-P energy: -17.238
tors. eta vs tors. theta energy: -35.921
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: 3
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -435.018599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.018599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.438142 (E_RNA)
where:
Base-Base interactions energy: -295.067
where: short stacking energy: -117.809
Base-Backbone interact. energy: 0.473
local terms energy: -140.843458
where:
bonds (distance) C4'-P energy: -30.544
bonds (distance) P-C4' energy: -36.034
flat angles C4'-P-C4' energy: -25.166
flat angles P-C4'-P energy: -22.247
tors. eta vs tors. theta energy: -26.853
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -397.707685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.707685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.788714 (E_RNA)
where:
Base-Base interactions energy: -276.757
where: short stacking energy: -105.015
Base-Backbone interact. energy: 1.010
local terms energy: -123.042168
where:
bonds (distance) C4'-P energy: -34.138
bonds (distance) P-C4' energy: -25.247
flat angles C4'-P-C4' energy: -25.413
flat angles P-C4'-P energy: -13.127
tors. eta vs tors. theta energy: -25.117
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: 1, replica: 9
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -527.657252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.657252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.106106 (E_RNA)
where:
Base-Base interactions energy: -364.482
where: short stacking energy: -145.172
Base-Backbone interact. energy: 1.185
local terms energy: -164.808679
where:
bonds (distance) C4'-P energy: -35.185
bonds (distance) P-C4' energy: -32.771
flat angles C4'-P-C4' energy: -35.421
flat angles P-C4'-P energy: -23.346
tors. eta vs tors. theta energy: -38.085
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: 2, replica: 4
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -528.283615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.283615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.555472 (E_RNA)
where:
Base-Base interactions energy: -358.205
where: short stacking energy: -161.577
Base-Backbone interact. energy: -0.720
local terms energy: -169.630933
where:
bonds (distance) C4'-P energy: -34.160
bonds (distance) P-C4' energy: -31.951
flat angles C4'-P-C4' energy: -35.403
flat angles P-C4'-P energy: -22.494
tors. eta vs tors. theta energy: -45.623
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -528.484907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.484907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.647789 (E_RNA)
where:
Base-Base interactions energy: -376.718
where: short stacking energy: -147.966
Base-Backbone interact. energy: -0.970
local terms energy: -150.959606
where:
bonds (distance) C4'-P energy: -21.999
bonds (distance) P-C4' energy: -36.093
flat angles C4'-P-C4' energy: -35.140
flat angles P-C4'-P energy: -15.839
tors. eta vs tors. theta energy: -41.889
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: 2
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -507.275986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.275986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.820897 (E_RNA)
where:
Base-Base interactions energy: -348.694
where: short stacking energy: -149.332
Base-Backbone interact. energy: -0.688
local terms energy: -158.438159
where:
bonds (distance) C4'-P energy: -27.367
bonds (distance) P-C4' energy: -36.613
flat angles C4'-P-C4' energy: -30.569
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -43.227
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -480.905792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.905792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.292415 (E_RNA)
where:
Base-Base interactions energy: -327.548
where: short stacking energy: -130.267
Base-Backbone interact. energy: -0.935
local terms energy: -152.809347
where:
bonds (distance) C4'-P energy: -27.251
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -39.588
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: 1
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -495.492093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.492093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.274153 (E_RNA)
where:
Base-Base interactions energy: -340.910
where: short stacking energy: -139.595
Base-Backbone interact. energy: -0.988
local terms energy: -154.376559
where:
bonds (distance) C4'-P energy: -26.696
bonds (distance) P-C4' energy: -29.864
flat angles C4'-P-C4' energy: -37.389
flat angles P-C4'-P energy: -20.498
tors. eta vs tors. theta energy: -39.930
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: 7, replica: 6
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -461.485243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.485243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.199501 (E_RNA)
where:
Base-Base interactions energy: -310.914
where: short stacking energy: -121.994
Base-Backbone interact. energy: -0.605
local terms energy: -152.680582
where:
bonds (distance) C4'-P energy: -26.183
bonds (distance) P-C4' energy: -33.718
flat angles C4'-P-C4' energy: -36.787
flat angles P-C4'-P energy: -19.706
tors. eta vs tors. theta energy: -36.286
Dist. restrs. and SS energy: 2.714 (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: 5
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -442.027492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.027492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.445643 (E_RNA)
where:
Base-Base interactions energy: -310.895
where: short stacking energy: -111.630
Base-Backbone interact. energy: 0.426
local terms energy: -131.977072
where:
bonds (distance) C4'-P energy: -33.460
bonds (distance) P-C4' energy: -27.427
flat angles C4'-P-C4' energy: -28.541
flat angles P-C4'-P energy: -17.249
tors. eta vs tors. theta energy: -25.300
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: 9, replica: 3
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -436.160350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.160350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.685563 (E_RNA)
where:
Base-Base interactions energy: -310.420
where: short stacking energy: -124.946
Base-Backbone interact. energy: -0.362
local terms energy: -125.903841
where:
bonds (distance) C4'-P energy: -29.689
bonds (distance) P-C4' energy: -20.018
flat angles C4'-P-C4' energy: -26.972
flat angles P-C4'-P energy: -22.426
tors. eta vs tors. theta energy: -26.799
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: 7
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -416.411881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.411881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.690654 (E_RNA)
where:
Base-Base interactions energy: -280.171
where: short stacking energy: -109.501
Base-Backbone interact. energy: -0.858
local terms energy: -135.661392
where:
bonds (distance) C4'-P energy: -31.402
bonds (distance) P-C4' energy: -32.835
flat angles C4'-P-C4' energy: -29.445
flat angles P-C4'-P energy: -14.982
tors. eta vs tors. theta energy: -26.997
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -537.888969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.888969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.984086 (E_RNA)
where:
Base-Base interactions energy: -370.439
where: short stacking energy: -157.175
Base-Backbone interact. energy: -0.483
local terms energy: -167.062263
where:
bonds (distance) C4'-P energy: -35.635
bonds (distance) P-C4' energy: -28.437
flat angles C4'-P-C4' energy: -41.750
flat angles P-C4'-P energy: -24.050
tors. eta vs tors. theta energy: -37.190
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: 4
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -527.190220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.190220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.400437 (E_RNA)
where:
Base-Base interactions energy: -362.282
where: short stacking energy: -147.265
Base-Backbone interact. energy: -1.625
local terms energy: -163.493269
where:
bonds (distance) C4'-P energy: -28.179
bonds (distance) P-C4' energy: -31.079
flat angles C4'-P-C4' energy: -39.466
flat angles P-C4'-P energy: -21.729
tors. eta vs tors. theta energy: -43.040
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: 64
Temperature: 1.000000
Total energy: -508.101916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.101916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.835258 (E_RNA)
where:
Base-Base interactions energy: -343.458
where: short stacking energy: -141.707
Base-Backbone interact. energy: -0.826
local terms energy: -164.552147
where:
bonds (distance) C4'-P energy: -27.511
bonds (distance) P-C4' energy: -32.087
flat angles C4'-P-C4' energy: -35.367
flat angles P-C4'-P energy: -27.130
tors. eta vs tors. theta energy: -42.458
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -508.424205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.424205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.429213 (E_RNA)
where:
Base-Base interactions energy: -351.626
where: short stacking energy: -148.402
Base-Backbone interact. energy: 1.199
local terms energy: -158.002886
where:
bonds (distance) C4'-P energy: -31.242
bonds (distance) P-C4' energy: -21.774
flat angles C4'-P-C4' energy: -38.300
flat angles P-C4'-P energy: -25.380
tors. eta vs tors. theta energy: -41.307
Dist. restrs. and SS energy: 0.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -488.803913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.803913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.033617 (E_RNA)
where:
Base-Base interactions energy: -350.326
where: short stacking energy: -144.917
Base-Backbone interact. energy: 0.352
local terms energy: -139.059255
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -23.500
flat angles C4'-P-C4' energy: -33.524
flat angles P-C4'-P energy: -18.287
tors. eta vs tors. theta energy: -36.674
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: 1
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -483.764863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.764863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.415234 (E_RNA)
where:
Base-Base interactions energy: -340.331
where: short stacking energy: -135.756
Base-Backbone interact. energy: -0.410
local terms energy: -143.674278
where:
bonds (distance) C4'-P energy: -29.913
bonds (distance) P-C4' energy: -18.763
flat angles C4'-P-C4' energy: -31.726
flat angles P-C4'-P energy: -19.359
tors. eta vs tors. theta energy: -43.913
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: 6
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -446.698744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.698744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.002503 (E_RNA)
where:
Base-Base interactions energy: -306.774
where: short stacking energy: -116.586
Base-Backbone interact. energy: -1.312
local terms energy: -141.916154
where:
bonds (distance) C4'-P energy: -29.061
bonds (distance) P-C4' energy: -34.068
flat angles C4'-P-C4' energy: -29.816
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -27.971
Dist. restrs. and SS energy: 3.304 (S_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: 64
Temperature: 1.250000
Total energy: -449.241640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.241640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.669451 (E_RNA)
where:
Base-Base interactions energy: -308.829
where: short stacking energy: -119.551
Base-Backbone interact. energy: -0.831
local terms energy: -140.010429
where:
bonds (distance) C4'-P energy: -28.598
bonds (distance) P-C4' energy: -25.895
flat angles C4'-P-C4' energy: -30.041
flat angles P-C4'-P energy: -20.822
tors. eta vs tors. theta energy: -34.655
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: 9, replica: 3
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -433.772413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.772413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.778022 (E_RNA)
where:
Base-Base interactions energy: -302.471
where: short stacking energy: -116.439
Base-Backbone interact. energy: -0.414
local terms energy: -132.893324
where:
bonds (distance) C4'-P energy: -28.890
bonds (distance) P-C4' energy: -35.031
flat angles C4'-P-C4' energy: -25.322
flat angles P-C4'-P energy: -10.478
tors. eta vs tors. theta energy: -33.173
Dist. restrs. and SS energy: 2.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -418.877761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.877761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.310882 (E_RNA)
where:
Base-Base interactions energy: -287.455
where: short stacking energy: -117.499
Base-Backbone interact. energy: -0.077
local terms energy: -131.778613
where:
bonds (distance) C4'-P energy: -32.096
bonds (distance) P-C4' energy: -34.759
flat angles C4'-P-C4' energy: -30.950
flat angles P-C4'-P energy: -9.160
tors. eta vs tors. theta energy: -24.813
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: 1, replica: 9
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -543.100902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.100902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.331867 (E_RNA)
where:
Base-Base interactions energy: -368.333
where: short stacking energy: -148.024
Base-Backbone interact. energy: -1.674
local terms energy: -173.325269
where:
bonds (distance) C4'-P energy: -32.565
bonds (distance) P-C4' energy: -35.167
flat angles C4'-P-C4' energy: -41.632
flat angles P-C4'-P energy: -27.286
tors. eta vs tors. theta energy: -36.676
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: 2, replica: 4
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -525.500436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.500436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.972181 (E_RNA)
where:
Base-Base interactions energy: -363.274
where: short stacking energy: -149.641
Base-Backbone interact. energy: -0.662
local terms energy: -162.036494
where:
bonds (distance) C4'-P energy: -33.566
bonds (distance) P-C4' energy: -28.310
flat angles C4'-P-C4' energy: -36.153
flat angles P-C4'-P energy: -17.816
tors. eta vs tors. theta energy: -46.192
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -509.497792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.497792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.241682 (E_RNA)
where:
Base-Base interactions energy: -345.944
where: short stacking energy: -146.341
Base-Backbone interact. energy: -0.678
local terms energy: -163.619695
where:
bonds (distance) C4'-P energy: -34.695
bonds (distance) P-C4' energy: -31.045
flat angles C4'-P-C4' energy: -35.761
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -39.528
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: 4, replica: 10
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -513.742982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.742982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.045982 (E_RNA)
where:
Base-Base interactions energy: -343.225
where: short stacking energy: -147.497
Base-Backbone interact. energy: -0.585
local terms energy: -170.236581
where:
bonds (distance) C4'-P energy: -32.453
bonds (distance) P-C4' energy: -37.336
flat angles C4'-P-C4' energy: -31.906
flat angles P-C4'-P energy: -24.511
tors. eta vs tors. theta energy: -44.030
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: 5, replica: 8
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -487.894908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.894908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.415757 (E_RNA)
where:
Base-Base interactions energy: -341.133
where: short stacking energy: -136.713
Base-Backbone interact. energy: 3.476
local terms energy: -150.759161
where:
bonds (distance) C4'-P energy: -27.917
bonds (distance) P-C4' energy: -32.404
flat angles C4'-P-C4' energy: -37.468
flat angles P-C4'-P energy: -19.553
tors. eta vs tors. theta energy: -33.417
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: 6, replica: 6
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -473.367541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.367541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.531124 (E_RNA)
where:
Base-Base interactions energy: -338.396
where: short stacking energy: -125.800
Base-Backbone interact. energy: -1.173
local terms energy: -137.962423
where:
bonds (distance) C4'-P energy: -21.459
bonds (distance) P-C4' energy: -27.702
flat angles C4'-P-C4' energy: -34.190
flat angles P-C4'-P energy: -19.844
tors. eta vs tors. theta energy: -34.768
Dist. restrs. and SS energy: 4.164 (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: 1
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -472.344496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.344496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.777028 (E_RNA)
where:
Base-Base interactions energy: -340.981
where: short stacking energy: -139.237
Base-Backbone interact. energy: -0.761
local terms energy: -132.034906
where:
bonds (distance) C4'-P energy: -28.745
bonds (distance) P-C4' energy: -23.799
flat angles C4'-P-C4' energy: -34.377
flat angles P-C4'-P energy: -7.845
tors. eta vs tors. theta energy: -37.268
Dist. restrs. and SS energy: 1.433 (S_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: 65
Temperature: 1.250000
Total energy: -450.460616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.460616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.738367 (E_RNA)
where:
Base-Base interactions energy: -325.099
where: short stacking energy: -137.303
Base-Backbone interact. energy: 1.609
local terms energy: -127.248770
where:
bonds (distance) C4'-P energy: -28.860
bonds (distance) P-C4' energy: -27.710
flat angles C4'-P-C4' energy: -23.151
flat angles P-C4'-P energy: -15.218
tors. eta vs tors. theta energy: -32.310
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: 9, replica: 3
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -431.562214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.562214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.325103 (E_RNA)
where:
Base-Base interactions energy: -301.132
where: short stacking energy: -116.324
Base-Backbone interact. energy: -0.752
local terms energy: -130.440515
where:
bonds (distance) C4'-P energy: -22.621
bonds (distance) P-C4' energy: -30.038
flat angles C4'-P-C4' energy: -24.002
flat angles P-C4'-P energy: -21.989
tors. eta vs tors. theta energy: -31.790
Dist. restrs. and SS energy: 0.763 (S_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: 65
Temperature: 1.350000
Total energy: -428.569991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.569991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.724255 (E_RNA)
where:
Base-Base interactions energy: -314.744
where: short stacking energy: -117.485
Base-Backbone interact. energy: -0.960
local terms energy: -113.020366
where:
bonds (distance) C4'-P energy: -17.216
bonds (distance) P-C4' energy: -24.821
flat angles C4'-P-C4' energy: -29.383
flat angles P-C4'-P energy: -15.358
tors. eta vs tors. theta energy: -26.242
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -543.728026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.728026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.938266 (E_RNA)
where:
Base-Base interactions energy: -368.954
where: short stacking energy: -151.300
Base-Backbone interact. energy: -0.127
local terms energy: -174.856933
where:
bonds (distance) C4'-P energy: -37.305
bonds (distance) P-C4' energy: -36.558
flat angles C4'-P-C4' energy: -36.904
flat angles P-C4'-P energy: -26.020
tors. eta vs tors. theta energy: -38.069
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -532.298542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.298542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.372696 (E_RNA)
where:
Base-Base interactions energy: -360.851
where: short stacking energy: -149.380
Base-Backbone interact. energy: -0.980
local terms energy: -170.541189
where:
bonds (distance) C4'-P energy: -36.521
bonds (distance) P-C4' energy: -32.861
flat angles C4'-P-C4' energy: -37.905
flat angles P-C4'-P energy: -20.630
tors. eta vs tors. theta energy: -42.624
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -524.750112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.750112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.231523 (E_RNA)
where:
Base-Base interactions energy: -354.253
where: short stacking energy: -139.006
Base-Backbone interact. energy: -2.156
local terms energy: -168.822532
where:
bonds (distance) C4'-P energy: -34.179
bonds (distance) P-C4' energy: -36.454
flat angles C4'-P-C4' energy: -34.663
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -39.531
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -499.594250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.594250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.717728 (E_RNA)
where:
Base-Base interactions energy: -343.847
where: short stacking energy: -136.915
Base-Backbone interact. energy: -0.830
local terms energy: -155.040348
where:
bonds (distance) C4'-P energy: -29.603
bonds (distance) P-C4' energy: -28.135
flat angles C4'-P-C4' energy: -37.469
flat angles P-C4'-P energy: -21.020
tors. eta vs tors. theta energy: -38.815
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: 6
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -480.110017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.110017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.479910 (E_RNA)
where:
Base-Base interactions energy: -336.708
where: short stacking energy: -131.848
Base-Backbone interact. energy: -1.934
local terms energy: -142.837804
where:
bonds (distance) C4'-P energy: -30.252
bonds (distance) P-C4' energy: -28.450
flat angles C4'-P-C4' energy: -29.069
flat angles P-C4'-P energy: -19.533
tors. eta vs tors. theta energy: -35.534
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: 6, replica: 8
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -479.064830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.064830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.702937 (E_RNA)
where:
Base-Base interactions energy: -323.428
where: short stacking energy: -118.752
Base-Backbone interact. energy: -0.828
local terms energy: -155.446940
where:
bonds (distance) C4'-P energy: -29.671
bonds (distance) P-C4' energy: -31.558
flat angles C4'-P-C4' energy: -32.707
flat angles P-C4'-P energy: -21.409
tors. eta vs tors. theta energy: -40.102
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -462.071526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.071526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.304232 (E_RNA)
where:
Base-Base interactions energy: -334.995
where: short stacking energy: -126.244
Base-Backbone interact. energy: -0.316
local terms energy: -126.992598
where:
bonds (distance) C4'-P energy: -21.286
bonds (distance) P-C4' energy: -32.041
flat angles C4'-P-C4' energy: -26.485
flat angles P-C4'-P energy: -20.299
tors. eta vs tors. theta energy: -26.882
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -442.975237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.975237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.379909 (E_RNA)
where:
Base-Base interactions energy: -303.067
where: short stacking energy: -114.381
Base-Backbone interact. energy: -0.800
local terms energy: -139.513078
where:
bonds (distance) C4'-P energy: -31.755
bonds (distance) P-C4' energy: -26.626
flat angles C4'-P-C4' energy: -26.168
flat angles P-C4'-P energy: -22.089
tors. eta vs tors. theta energy: -32.874
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: 9, replica: 7
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -444.047789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.047789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.206188 (E_RNA)
where:
Base-Base interactions energy: -310.620
where: short stacking energy: -123.323
Base-Backbone interact. energy: -1.030
local terms energy: -132.556266
where:
bonds (distance) C4'-P energy: -28.207
bonds (distance) P-C4' energy: -26.881
flat angles C4'-P-C4' energy: -30.695
flat angles P-C4'-P energy: -12.716
tors. eta vs tors. theta energy: -34.058
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -436.343693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.343693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.983836 (E_RNA)
where:
Base-Base interactions energy: -317.565
where: short stacking energy: -119.653
Base-Backbone interact. energy: -0.806
local terms energy: -118.612285
where:
bonds (distance) C4'-P energy: -19.541
bonds (distance) P-C4' energy: -32.244
flat angles C4'-P-C4' energy: -25.759
flat angles P-C4'-P energy: -13.403
tors. eta vs tors. theta energy: -27.665
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -532.907399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.907399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.309142 (E_RNA)
where:
Base-Base interactions energy: -361.157
where: short stacking energy: -152.381
Base-Backbone interact. energy: -0.616
local terms energy: -171.535737
where:
bonds (distance) C4'-P energy: -35.217
bonds (distance) P-C4' energy: -37.423
flat angles C4'-P-C4' energy: -36.023
flat angles P-C4'-P energy: -25.095
tors. eta vs tors. theta energy: -37.779
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: 10
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -546.522389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.522389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.714530 (E_RNA)
where:
Base-Base interactions energy: -383.899
where: short stacking energy: -154.106
Base-Backbone interact. energy: -1.021
local terms energy: -161.794203
where:
bonds (distance) C4'-P energy: -27.895
bonds (distance) P-C4' energy: -31.560
flat angles C4'-P-C4' energy: -35.141
flat angles P-C4'-P energy: -24.497
tors. eta vs tors. theta energy: -42.702
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -531.862992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.862992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.164470 (E_RNA)
where:
Base-Base interactions energy: -362.368
where: short stacking energy: -146.094
Base-Backbone interact. energy: -0.334
local terms energy: -169.462372
where:
bonds (distance) C4'-P energy: -35.143
bonds (distance) P-C4' energy: -35.248
flat angles C4'-P-C4' energy: -31.850
flat angles P-C4'-P energy: -25.453
tors. eta vs tors. theta energy: -41.768
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -496.284799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.284799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.962678 (E_RNA)
where:
Base-Base interactions energy: -353.480
where: short stacking energy: -124.177
Base-Backbone interact. energy: -1.865
local terms energy: -146.616851
where:
bonds (distance) C4'-P energy: -30.057
bonds (distance) P-C4' energy: -38.059
flat angles C4'-P-C4' energy: -30.088
flat angles P-C4'-P energy: -18.690
tors. eta vs tors. theta energy: -29.723
Dist. restrs. and SS energy: 5.678 (S_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: 67
Temperature: 1.100000
Total energy: -489.520934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.520934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.004415 (E_RNA)
where:
Base-Base interactions energy: -325.682
where: short stacking energy: -143.631
Base-Backbone interact. energy: -0.943
local terms energy: -163.379896
where:
bonds (distance) C4'-P energy: -30.259
bonds (distance) P-C4' energy: -32.023
flat angles C4'-P-C4' energy: -35.122
flat angles P-C4'-P energy: -23.969
tors. eta vs tors. theta energy: -42.007
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -505.050025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.050025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.489139 (E_RNA)
where:
Base-Base interactions energy: -347.232
where: short stacking energy: -143.615
Base-Backbone interact. energy: -0.171
local terms energy: -158.086268
where:
bonds (distance) C4'-P energy: -25.291
bonds (distance) P-C4' energy: -34.553
flat angles C4'-P-C4' energy: -36.313
flat angles P-C4'-P energy: -20.167
tors. eta vs tors. theta energy: -41.762
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -453.126346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.126346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.844965 (E_RNA)
where:
Base-Base interactions energy: -323.309
where: short stacking energy: -127.739
Base-Backbone interact. energy: -0.289
local terms energy: -130.247102
where:
bonds (distance) C4'-P energy: -17.393
bonds (distance) P-C4' energy: -31.347
flat angles C4'-P-C4' energy: -35.059
flat angles P-C4'-P energy: -17.142
tors. eta vs tors. theta energy: -29.306
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -444.665288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.665288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.639538 (E_RNA)
where:
Base-Base interactions energy: -330.240
where: short stacking energy: -126.080
Base-Backbone interact. energy: 6.370
local terms energy: -121.770335
where:
bonds (distance) C4'-P energy: -18.046
bonds (distance) P-C4' energy: -27.888
flat angles C4'-P-C4' energy: -35.181
flat angles P-C4'-P energy: -14.180
tors. eta vs tors. theta energy: -26.476
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -446.140759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.140759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.502212 (E_RNA)
where:
Base-Base interactions energy: -298.678
where: short stacking energy: -119.726
Base-Backbone interact. energy: -0.600
local terms energy: -148.223775
where:
bonds (distance) C4'-P energy: -33.610
bonds (distance) P-C4' energy: -29.676
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -22.486
tors. eta vs tors. theta energy: -31.821
Dist. restrs. and SS energy: 1.361 (S_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: 67
Temperature: 1.350000
Total energy: -450.433879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.433879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.186562 (E_RNA)
where:
Base-Base interactions energy: -315.711
where: short stacking energy: -131.950
Base-Backbone interact. energy: -0.617
local terms energy: -134.859015
where:
bonds (distance) C4'-P energy: -34.480
bonds (distance) P-C4' energy: -22.514
flat angles C4'-P-C4' energy: -29.626
flat angles P-C4'-P energy: -11.398
tors. eta vs tors. theta energy: -36.841
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: 1, replica: 10
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -553.680727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.680727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.864466 (E_RNA)
where:
Base-Base interactions energy: -373.769
where: short stacking energy: -158.074
Base-Backbone interact. energy: -0.692
local terms energy: -179.403813
where:
bonds (distance) C4'-P energy: -37.643
bonds (distance) P-C4' energy: -33.760
flat angles C4'-P-C4' energy: -37.349
flat angles P-C4'-P energy: -27.891
tors. eta vs tors. theta energy: -42.761
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -525.281112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.281112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.396621 (E_RNA)
where:
Base-Base interactions energy: -362.253
where: short stacking energy: -156.975
Base-Backbone interact. energy: -0.345
local terms energy: -162.798648
where:
bonds (distance) C4'-P energy: -34.008
bonds (distance) P-C4' energy: -30.672
flat angles C4'-P-C4' energy: -35.516
flat angles P-C4'-P energy: -24.960
tors. eta vs tors. theta energy: -37.644
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: 4
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -525.524304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.524304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.495521 (E_RNA)
where:
Base-Base interactions energy: -347.837
where: short stacking energy: -145.933
Base-Backbone interact. energy: -0.750
local terms energy: -177.908644
where:
bonds (distance) C4'-P energy: -36.142
bonds (distance) P-C4' energy: -29.830
flat angles C4'-P-C4' energy: -38.603
flat angles P-C4'-P energy: -28.467
tors. eta vs tors. theta energy: -44.867
Dist. restrs. and SS energy: 0.971 (S_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: 68
Temperature: 1.050000
Total energy: -490.049010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.049010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.480783 (E_RNA)
where:
Base-Base interactions energy: -342.998
where: short stacking energy: -131.412
Base-Backbone interact. energy: -2.837
local terms energy: -146.645629
where:
bonds (distance) C4'-P energy: -25.256
bonds (distance) P-C4' energy: -34.318
flat angles C4'-P-C4' energy: -34.694
flat angles P-C4'-P energy: -19.597
tors. eta vs tors. theta energy: -32.781
Dist. restrs. and SS energy: 2.432 (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: 68
Temperature: 1.100000
Total energy: -487.381972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.381972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.080701 (E_RNA)
where:
Base-Base interactions energy: -345.938
where: short stacking energy: -130.181
Base-Backbone interact. energy: -1.375
local terms energy: -140.767754
where:
bonds (distance) C4'-P energy: -27.040
bonds (distance) P-C4' energy: -31.607
flat angles C4'-P-C4' energy: -34.352
flat angles P-C4'-P energy: -19.430
tors. eta vs tors. theta energy: -28.339
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: 2
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -480.653191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.653191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.045629 (E_RNA)
where:
Base-Base interactions energy: -340.465
where: short stacking energy: -140.659
Base-Backbone interact. energy: -1.086
local terms energy: -139.494751
where:
bonds (distance) C4'-P energy: -33.992
bonds (distance) P-C4' energy: -24.095
flat angles C4'-P-C4' energy: -30.097
flat angles P-C4'-P energy: -21.861
tors. eta vs tors. theta energy: -29.449
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -462.896564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.896564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.202064 (E_RNA)
where:
Base-Base interactions energy: -320.993
where: short stacking energy: -121.820
Base-Backbone interact. energy: -1.526
local terms energy: -140.682545
where:
bonds (distance) C4'-P energy: -31.202
bonds (distance) P-C4' energy: -27.391
flat angles C4'-P-C4' energy: -30.943
flat angles P-C4'-P energy: -19.346
tors. eta vs tors. theta energy: -31.800
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -433.577589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.577589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.248635 (E_RNA)
where:
Base-Base interactions energy: -299.137
where: short stacking energy: -116.231
Base-Backbone interact. energy: 0.852
local terms energy: -135.963178
where:
bonds (distance) C4'-P energy: -18.380
bonds (distance) P-C4' energy: -30.836
flat angles C4'-P-C4' energy: -34.675
flat angles P-C4'-P energy: -18.014
tors. eta vs tors. theta energy: -34.057
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: 9, replica: 3
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -446.234942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.234942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.706289 (E_RNA)
where:
Base-Base interactions energy: -309.450
where: short stacking energy: -124.280
Base-Backbone interact. energy: 0.577
local terms energy: -137.832919
where:
bonds (distance) C4'-P energy: -26.441
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -33.327
flat angles P-C4'-P energy: -20.466
tors. eta vs tors. theta energy: -30.148
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -420.231090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.231090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.750134 (E_RNA)
where:
Base-Base interactions energy: -296.468
where: short stacking energy: -112.743
Base-Backbone interact. energy: 0.668
local terms energy: -124.950974
where:
bonds (distance) C4'-P energy: -22.048
bonds (distance) P-C4' energy: -30.546
flat angles C4'-P-C4' energy: -22.727
flat angles P-C4'-P energy: -16.155
tors. eta vs tors. theta energy: -33.474
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: 1, replica: 10
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -550.107509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.107509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.654963 (E_RNA)
where:
Base-Base interactions energy: -388.292
where: short stacking energy: -151.315
Base-Backbone interact. energy: -0.684
local terms energy: -161.678891
where:
bonds (distance) C4'-P energy: -34.966
bonds (distance) P-C4' energy: -33.464
flat angles C4'-P-C4' energy: -34.160
flat angles P-C4'-P energy: -13.081
tors. eta vs tors. theta energy: -46.008
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: 2, replica: 9
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -519.564175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.564175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.831595 (E_RNA)
where:
Base-Base interactions energy: -348.439
where: short stacking energy: -143.447
Base-Backbone interact. energy: -2.920
local terms energy: -168.472628
where:
bonds (distance) C4'-P energy: -31.421
bonds (distance) P-C4' energy: -38.398
flat angles C4'-P-C4' energy: -37.653
flat angles P-C4'-P energy: -23.873
tors. eta vs tors. theta energy: -37.128
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: 4
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -520.889753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.889753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.983390 (E_RNA)
where:
Base-Base interactions energy: -364.552
where: short stacking energy: -153.526
Base-Backbone interact. energy: -0.234
local terms energy: -156.197080
where:
bonds (distance) C4'-P energy: -27.887
bonds (distance) P-C4' energy: -29.674
flat angles C4'-P-C4' energy: -34.751
flat angles P-C4'-P energy: -22.379
tors. eta vs tors. theta energy: -41.507
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -509.298304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.298304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.749944 (E_RNA)
where:
Base-Base interactions energy: -343.400
where: short stacking energy: -137.209
Base-Backbone interact. energy: -1.487
local terms energy: -164.863058
where:
bonds (distance) C4'-P energy: -33.538
bonds (distance) P-C4' energy: -33.388
flat angles C4'-P-C4' energy: -38.198
flat angles P-C4'-P energy: -26.025
tors. eta vs tors. theta energy: -33.714
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -467.292805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.292805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.251825 (E_RNA)
where:
Base-Base interactions energy: -316.575
where: short stacking energy: -127.055
Base-Backbone interact. energy: -0.561
local terms energy: -153.115939
where:
bonds (distance) C4'-P energy: -31.422
bonds (distance) P-C4' energy: -36.506
flat angles C4'-P-C4' energy: -37.915
flat angles P-C4'-P energy: -17.437
tors. eta vs tors. theta energy: -29.836
Dist. restrs. and SS energy: 2.959 (S_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: 69
Temperature: 1.150000
Total energy: -481.136580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.136580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.144176 (E_RNA)
where:
Base-Base interactions energy: -342.603
where: short stacking energy: -140.180
Base-Backbone interact. energy: 4.641
local terms energy: -148.182605
where:
bonds (distance) C4'-P energy: -27.935
bonds (distance) P-C4' energy: -30.745
flat angles C4'-P-C4' energy: -30.003
flat angles P-C4'-P energy: -21.267
tors. eta vs tors. theta energy: -38.233
Dist. restrs. and SS energy: 5.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -456.932811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.932811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.324050 (E_RNA)
where:
Base-Base interactions energy: -317.518
where: short stacking energy: -125.467
Base-Backbone interact. energy: 0.622
local terms energy: -140.428324
where:
bonds (distance) C4'-P energy: -25.480
bonds (distance) P-C4' energy: -36.118
flat angles C4'-P-C4' energy: -31.151
flat angles P-C4'-P energy: -9.980
tors. eta vs tors. theta energy: -37.699
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: 3
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -461.901554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.901554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.305237 (E_RNA)
where:
Base-Base interactions energy: -317.380
where: short stacking energy: -132.622
Base-Backbone interact. energy: 0.008
local terms energy: -144.933089
where:
bonds (distance) C4'-P energy: -23.807
bonds (distance) P-C4' energy: -30.997
flat angles C4'-P-C4' energy: -33.373
flat angles P-C4'-P energy: -18.651
tors. eta vs tors. theta energy: -38.105
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: 9, replica: 7
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -435.888730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.888730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.800730 (E_RNA)
where:
Base-Base interactions energy: -309.902
where: short stacking energy: -111.362
Base-Backbone interact. energy: 0.511
local terms energy: -128.410079
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -23.414
flat angles C4'-P-C4' energy: -34.394
flat angles P-C4'-P energy: -18.748
tors. eta vs tors. theta energy: -26.761
Dist. restrs. and SS energy: 1.912 (S_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: 69
Temperature: 1.350000
Total energy: -407.823083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.823083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.801462 (E_RNA)
where:
Base-Base interactions energy: -285.000
where: short stacking energy: -115.795
Base-Backbone interact. energy: 0.746
local terms energy: -124.547685
where:
bonds (distance) C4'-P energy: -24.003
bonds (distance) P-C4' energy: -29.507
flat angles C4'-P-C4' energy: -30.194
flat angles P-C4'-P energy: -13.503
tors. eta vs tors. theta energy: -27.340
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -535.820497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.820497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.983005 (E_RNA)
where:
Base-Base interactions energy: -370.999
where: short stacking energy: -151.301
Base-Backbone interact. energy: -1.093
local terms energy: -163.890289
where:
bonds (distance) C4'-P energy: -31.276
bonds (distance) P-C4' energy: -34.316
flat angles C4'-P-C4' energy: -36.544
flat angles P-C4'-P energy: -22.285
tors. eta vs tors. theta energy: -39.469
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -531.779716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.779716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.927987 (E_RNA)
where:
Base-Base interactions energy: -364.669
where: short stacking energy: -142.950
Base-Backbone interact. energy: -1.286
local terms energy: -165.973132
where:
bonds (distance) C4'-P energy: -35.025
bonds (distance) P-C4' energy: -33.077
flat angles C4'-P-C4' energy: -33.780
flat angles P-C4'-P energy: -26.376
tors. eta vs tors. theta energy: -37.716
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: 4
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -526.430684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.430684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.760784 (E_RNA)
where:
Base-Base interactions energy: -370.774
where: short stacking energy: -146.163
Base-Backbone interact. energy: -0.906
local terms energy: -155.080309
where:
bonds (distance) C4'-P energy: -22.157
bonds (distance) P-C4' energy: -35.912
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -20.416
tors. eta vs tors. theta energy: -43.889
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -523.660353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.660353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.098875 (E_RNA)
where:
Base-Base interactions energy: -362.703
where: short stacking energy: -140.564
Base-Backbone interact. energy: -0.449
local terms energy: -160.946759
where:
bonds (distance) C4'-P energy: -32.465
bonds (distance) P-C4' energy: -32.030
flat angles C4'-P-C4' energy: -33.118
flat angles P-C4'-P energy: -22.434
tors. eta vs tors. theta energy: -40.900
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: 5, replica: 2
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -496.406403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.406403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.100067 (E_RNA)
where:
Base-Base interactions energy: -341.764
where: short stacking energy: -136.419
Base-Backbone interact. energy: -1.477
local terms energy: -154.860024
where:
bonds (distance) C4'-P energy: -36.363
bonds (distance) P-C4' energy: -21.912
flat angles C4'-P-C4' energy: -35.754
flat angles P-C4'-P energy: -18.558
tors. eta vs tors. theta energy: -42.273
Dist. restrs. and SS energy: 1.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -487.000614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.000614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.364738 (E_RNA)
where:
Base-Base interactions energy: -340.623
where: short stacking energy: -135.058
Base-Backbone interact. energy: -1.431
local terms energy: -149.310864
where:
bonds (distance) C4'-P energy: -29.537
bonds (distance) P-C4' energy: -29.925
flat angles C4'-P-C4' energy: -34.746
flat angles P-C4'-P energy: -20.818
tors. eta vs tors. theta energy: -34.284
Dist. restrs. and SS energy: 4.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -484.166878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.166878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.437483 (E_RNA)
where:
Base-Base interactions energy: -334.371
where: short stacking energy: -137.305
Base-Backbone interact. energy: -0.286
local terms energy: -149.780597
where:
bonds (distance) C4'-P energy: -29.171
bonds (distance) P-C4' energy: -34.418
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -13.949
tors. eta vs tors. theta energy: -40.708
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -459.372518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.372518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.792264 (E_RNA)
where:
Base-Base interactions energy: -315.147
where: short stacking energy: -122.430
Base-Backbone interact. energy: 0.031
local terms energy: -144.676201
where:
bonds (distance) C4'-P energy: -22.644
bonds (distance) P-C4' energy: -31.868
flat angles C4'-P-C4' energy: -36.691
flat angles P-C4'-P energy: -19.677
tors. eta vs tors. theta energy: -33.796
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: 1
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -452.677187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.677187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.377255 (E_RNA)
where:
Base-Base interactions energy: -313.744
where: short stacking energy: -122.395
Base-Backbone interact. energy: 0.040
local terms energy: -139.673141
where:
bonds (distance) C4'-P energy: -26.290
bonds (distance) P-C4' energy: -28.900
flat angles C4'-P-C4' energy: -27.687
flat angles P-C4'-P energy: -17.962
tors. eta vs tors. theta energy: -38.834
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: 7
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -410.435250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.435250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.893139 (E_RNA)
where:
Base-Base interactions energy: -282.586
where: short stacking energy: -101.399
Base-Backbone interact. energy: -0.305
local terms energy: -130.001811
where:
bonds (distance) C4'-P energy: -20.327
bonds (distance) P-C4' energy: -28.578
flat angles C4'-P-C4' energy: -28.865
flat angles P-C4'-P energy: -26.292
tors. eta vs tors. theta energy: -25.940
Dist. restrs. and SS energy: 2.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -531.164412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.164412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.417162 (E_RNA)
where:
Base-Base interactions energy: -359.589
where: short stacking energy: -141.171
Base-Backbone interact. energy: -0.463
local terms energy: -171.365632
where:
bonds (distance) C4'-P energy: -35.222
bonds (distance) P-C4' energy: -35.957
flat angles C4'-P-C4' energy: -37.279
flat angles P-C4'-P energy: -24.562
tors. eta vs tors. theta energy: -38.345
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -534.875698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.875698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.075504 (E_RNA)
where:
Base-Base interactions energy: -370.042
where: short stacking energy: -153.130
Base-Backbone interact. energy: -0.863
local terms energy: -164.170603
where:
bonds (distance) C4'-P energy: -30.760
bonds (distance) P-C4' energy: -30.463
flat angles C4'-P-C4' energy: -37.180
flat angles P-C4'-P energy: -22.492
tors. eta vs tors. theta energy: -43.276
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -521.308713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.308713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.417792 (E_RNA)
where:
Base-Base interactions energy: -358.768
where: short stacking energy: -147.422
Base-Backbone interact. energy: -0.240
local terms energy: -162.409684
where:
bonds (distance) C4'-P energy: -26.468
bonds (distance) P-C4' energy: -35.786
flat angles C4'-P-C4' energy: -35.533
flat angles P-C4'-P energy: -22.834
tors. eta vs tors. theta energy: -41.789
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: 8
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -524.754494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.754494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.987329 (E_RNA)
where:
Base-Base interactions energy: -348.913
where: short stacking energy: -139.763
Base-Backbone interact. energy: -1.556
local terms energy: -174.518723
where:
bonds (distance) C4'-P energy: -33.087
bonds (distance) P-C4' energy: -35.564
flat angles C4'-P-C4' energy: -38.701
flat angles P-C4'-P energy: -21.359
tors. eta vs tors. theta energy: -45.808
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -501.392226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.392226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.067309 (E_RNA)
where:
Base-Base interactions energy: -345.333
where: short stacking energy: -130.176
Base-Backbone interact. energy: -3.082
local terms energy: -153.652402
where:
bonds (distance) C4'-P energy: -26.366
bonds (distance) P-C4' energy: -35.083
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -22.507
tors. eta vs tors. theta energy: -37.002
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: 6, replica: 3
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -496.414461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.414461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.069678 (E_RNA)
where:
Base-Base interactions energy: -345.007
where: short stacking energy: -144.942
Base-Backbone interact. energy: -0.474
local terms energy: -151.588490
where:
bonds (distance) C4'-P energy: -33.542
bonds (distance) P-C4' energy: -26.005
flat angles C4'-P-C4' energy: -32.220
flat angles P-C4'-P energy: -22.005
tors. eta vs tors. theta energy: -37.817
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: 7, replica: 6
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -466.797673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.797673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.406029 (E_RNA)
where:
Base-Base interactions energy: -331.462
where: short stacking energy: -126.763
Base-Backbone interact. energy: -0.565
local terms energy: -138.379607
where:
bonds (distance) C4'-P energy: -26.618
bonds (distance) P-C4' energy: -29.601
flat angles C4'-P-C4' energy: -32.208
flat angles P-C4'-P energy: -16.967
tors. eta vs tors. theta energy: -32.986
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: 8, replica: 5
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -458.732692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.732692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.073326 (E_RNA)
where:
Base-Base interactions energy: -323.141
where: short stacking energy: -117.899
Base-Backbone interact. energy: -0.746
local terms energy: -135.186012
where:
bonds (distance) C4'-P energy: -21.542
bonds (distance) P-C4' energy: -19.589
flat angles C4'-P-C4' energy: -34.523
flat angles P-C4'-P energy: -22.376
tors. eta vs tors. theta energy: -37.157
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: 9, replica: 1
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -452.303432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.303432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.121376 (E_RNA)
where:
Base-Base interactions energy: -315.301
where: short stacking energy: -118.601
Base-Backbone interact. energy: -0.414
local terms energy: -137.406579
where:
bonds (distance) C4'-P energy: -25.468
bonds (distance) P-C4' energy: -32.230
flat angles C4'-P-C4' energy: -28.598
flat angles P-C4'-P energy: -18.155
tors. eta vs tors. theta energy: -32.957
Dist. restrs. and SS energy: 0.818 (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: 7
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -421.170036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.170036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.690854 (E_RNA)
where:
Base-Base interactions energy: -316.468
where: short stacking energy: -104.192
Base-Backbone interact. energy: 0.368
local terms energy: -105.590402
where:
bonds (distance) C4'-P energy: -13.455
bonds (distance) P-C4' energy: -27.975
flat angles C4'-P-C4' energy: -15.934
flat angles P-C4'-P energy: -18.055
tors. eta vs tors. theta energy: -30.172
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: 72
Temperature: 0.900000
Total energy: -532.488871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.488871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.843221 (E_RNA)
where:
Base-Base interactions energy: -365.069
where: short stacking energy: -145.490
Base-Backbone interact. energy: -0.659
local terms energy: -167.115289
where:
bonds (distance) C4'-P energy: -32.713
bonds (distance) P-C4' energy: -37.530
flat angles C4'-P-C4' energy: -28.161
flat angles P-C4'-P energy: -26.505
tors. eta vs tors. theta energy: -42.208
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: 9
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -511.184162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.184162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.326361 (E_RNA)
where:
Base-Base interactions energy: -355.594
where: short stacking energy: -139.945
Base-Backbone interact. energy: -0.851
local terms energy: -154.881330
where:
bonds (distance) C4'-P energy: -34.858
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -31.455
flat angles P-C4'-P energy: -19.614
tors. eta vs tors. theta energy: -39.442
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -536.714091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.714091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.215589 (E_RNA)
where:
Base-Base interactions energy: -373.663
where: short stacking energy: -155.035
Base-Backbone interact. energy: -0.317
local terms energy: -163.235497
where:
bonds (distance) C4'-P energy: -31.948
bonds (distance) P-C4' energy: -28.033
flat angles C4'-P-C4' energy: -34.144
flat angles P-C4'-P energy: -23.173
tors. eta vs tors. theta energy: -45.938
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: 4, replica: 10
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -521.759797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.759797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.078719 (E_RNA)
where:
Base-Base interactions energy: -368.380
where: short stacking energy: -147.195
Base-Backbone interact. energy: -0.556
local terms energy: -153.142938
where:
bonds (distance) C4'-P energy: -30.292
bonds (distance) P-C4' energy: -26.340
flat angles C4'-P-C4' energy: -31.522
flat angles P-C4'-P energy: -24.058
tors. eta vs tors. theta energy: -40.931
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: 5, replica: 2
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -480.301131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.301131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.552077 (E_RNA)
where:
Base-Base interactions energy: -324.770
where: short stacking energy: -118.590
Base-Backbone interact. energy: -0.822
local terms energy: -156.959878
where:
bonds (distance) C4'-P energy: -33.709
bonds (distance) P-C4' energy: -31.311
flat angles C4'-P-C4' energy: -34.687
flat angles P-C4'-P energy: -22.850
tors. eta vs tors. theta energy: -34.402
Dist. restrs. and SS energy: 2.251 (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: 3
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -488.132402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.132402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.855364 (E_RNA)
where:
Base-Base interactions energy: -348.894
where: short stacking energy: -144.337
Base-Backbone interact. energy: 0.172
local terms energy: -140.134117
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -30.292
flat angles C4'-P-C4' energy: -31.936
flat angles P-C4'-P energy: -10.723
tors. eta vs tors. theta energy: -38.657
Dist. restrs. and SS energy: 0.723 (S_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: 72
Temperature: 1.200000
Total energy: -467.786843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.786843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.469748 (E_RNA)
where:
Base-Base interactions energy: -310.829
where: short stacking energy: -120.839
Base-Backbone interact. energy: -1.200
local terms energy: -156.440914
where:
bonds (distance) C4'-P energy: -32.701
bonds (distance) P-C4' energy: -34.457
flat angles C4'-P-C4' energy: -35.311
flat angles P-C4'-P energy: -19.069
tors. eta vs tors. theta energy: -34.904
Dist. restrs. and SS energy: 0.683 (S_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: 72
Temperature: 1.250000
Total energy: -447.532449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.532449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.741019 (E_RNA)
where:
Base-Base interactions energy: -311.760
where: short stacking energy: -125.199
Base-Backbone interact. energy: -0.523
local terms energy: -136.457997
where:
bonds (distance) C4'-P energy: -23.412
bonds (distance) P-C4' energy: -32.429
flat angles C4'-P-C4' energy: -28.415
flat angles P-C4'-P energy: -16.338
tors. eta vs tors. theta energy: -35.864
Dist. restrs. and SS energy: 1.209 (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: 7
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -420.750143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.750143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.829355 (E_RNA)
where:
Base-Base interactions energy: -291.727
where: short stacking energy: -114.432
Base-Backbone interact. energy: -1.430
local terms energy: -127.672588
where:
bonds (distance) C4'-P energy: -27.355
bonds (distance) P-C4' energy: -27.522
flat angles C4'-P-C4' energy: -31.314
flat angles P-C4'-P energy: -12.212
tors. eta vs tors. theta energy: -29.270
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -437.999163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.999163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.632386 (E_RNA)
where:
Base-Base interactions energy: -298.013
where: short stacking energy: -109.429
Base-Backbone interact. energy: -0.230
local terms energy: -140.389361
where:
bonds (distance) C4'-P energy: -28.723
bonds (distance) P-C4' energy: -31.489
flat angles C4'-P-C4' energy: -26.456
flat angles P-C4'-P energy: -22.482
tors. eta vs tors. theta energy: -31.239
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: 1, replica: 4
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -537.418188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.418188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.479138 (E_RNA)
where:
Base-Base interactions energy: -364.993
where: short stacking energy: -150.639
Base-Backbone interact. energy: -2.503
local terms energy: -169.983590
where:
bonds (distance) C4'-P energy: -32.381
bonds (distance) P-C4' energy: -33.625
flat angles C4'-P-C4' energy: -33.872
flat angles P-C4'-P energy: -27.736
tors. eta vs tors. theta energy: -42.370
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -534.145986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.145986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.556543 (E_RNA)
where:
Base-Base interactions energy: -368.047
where: short stacking energy: -147.660
Base-Backbone interact. energy: -0.442
local terms energy: -166.067577
where:
bonds (distance) C4'-P energy: -31.089
bonds (distance) P-C4' energy: -37.843
flat angles C4'-P-C4' energy: -35.085
flat angles P-C4'-P energy: -17.761
tors. eta vs tors. theta energy: -44.291
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: 3, replica: 9
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -504.957100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.957100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.147816 (E_RNA)
where:
Base-Base interactions energy: -354.155
where: short stacking energy: -142.784
Base-Backbone interact. energy: 0.267
local terms energy: -151.259592
where:
bonds (distance) C4'-P energy: -26.176
bonds (distance) P-C4' energy: -28.065
flat angles C4'-P-C4' energy: -32.196
flat angles P-C4'-P energy: -28.357
tors. eta vs tors. theta energy: -36.466
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -514.655402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.655402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.184505 (E_RNA)
where:
Base-Base interactions energy: -356.034
where: short stacking energy: -140.807
Base-Backbone interact. energy: -0.832
local terms energy: -158.318951
where:
bonds (distance) C4'-P energy: -30.934
bonds (distance) P-C4' energy: -32.660
flat angles C4'-P-C4' energy: -33.435
flat angles P-C4'-P energy: -26.066
tors. eta vs tors. theta energy: -35.223
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -487.327658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.327658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.496698 (E_RNA)
where:
Base-Base interactions energy: -343.012
where: short stacking energy: -123.721
Base-Backbone interact. energy: 1.855
local terms energy: -146.339454
where:
bonds (distance) C4'-P energy: -25.511
bonds (distance) P-C4' energy: -33.088
flat angles C4'-P-C4' energy: -29.960
flat angles P-C4'-P energy: -24.583
tors. eta vs tors. theta energy: -33.197
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: 3
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -471.742538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.742538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.192127 (E_RNA)
where:
Base-Base interactions energy: -325.471
where: short stacking energy: -134.688
Base-Backbone interact. energy: -0.968
local terms energy: -145.753598
where:
bonds (distance) C4'-P energy: -32.277
bonds (distance) P-C4' energy: -29.361
flat angles C4'-P-C4' energy: -33.231
flat angles P-C4'-P energy: -17.204
tors. eta vs tors. theta energy: -33.680
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: 6
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -460.498684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.498684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.244096 (E_RNA)
where:
Base-Base interactions energy: -327.792
where: short stacking energy: -124.511
Base-Backbone interact. energy: -0.548
local terms energy: -134.903886
where:
bonds (distance) C4'-P energy: -23.389
bonds (distance) P-C4' energy: -29.638
flat angles C4'-P-C4' energy: -33.442
flat angles P-C4'-P energy: -13.457
tors. eta vs tors. theta energy: -34.978
Dist. restrs. and SS energy: 2.745 (S_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: 73
Temperature: 1.250000
Total energy: -453.879815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.879815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.453826 (E_RNA)
where:
Base-Base interactions energy: -331.920
where: short stacking energy: -133.688
Base-Backbone interact. energy: -0.275
local terms energy: -122.259562
where:
bonds (distance) C4'-P energy: -26.417
bonds (distance) P-C4' energy: -25.933
flat angles C4'-P-C4' energy: -29.553
flat angles P-C4'-P energy: -11.311
tors. eta vs tors. theta energy: -29.046
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: 9, replica: 7
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -414.125586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.125586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.248812 (E_RNA)
where:
Base-Base interactions energy: -277.374
where: short stacking energy: -105.203
Base-Backbone interact. energy: -0.527
local terms energy: -137.347510
where:
bonds (distance) C4'-P energy: -30.652
bonds (distance) P-C4' energy: -29.207
flat angles C4'-P-C4' energy: -32.962
flat angles P-C4'-P energy: -14.107
tors. eta vs tors. theta energy: -30.420
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -422.988061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.988061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.158821 (E_RNA)
where:
Base-Base interactions energy: -311.591
where: short stacking energy: -111.137
Base-Backbone interact. energy: 0.304
local terms energy: -111.871884
where:
bonds (distance) C4'-P energy: -27.108
bonds (distance) P-C4' energy: -24.042
flat angles C4'-P-C4' energy: -22.327
flat angles P-C4'-P energy: -12.692
tors. eta vs tors. theta energy: -25.702
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: 1, replica: 8
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -543.493551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.493551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.612737 (E_RNA)
where:
Base-Base interactions energy: -367.827
where: short stacking energy: -153.411
Base-Backbone interact. energy: -0.615
local terms energy: -175.171252
where:
bonds (distance) C4'-P energy: -28.635
bonds (distance) P-C4' energy: -34.770
flat angles C4'-P-C4' energy: -37.474
flat angles P-C4'-P energy: -28.208
tors. eta vs tors. theta energy: -46.083
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -520.710417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.710417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.910833 (E_RNA)
where:
Base-Base interactions energy: -359.274
where: short stacking energy: -146.589
Base-Backbone interact. energy: -0.953
local terms energy: -160.683408
where:
bonds (distance) C4'-P energy: -33.102
bonds (distance) P-C4' energy: -33.030
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -23.412
tors. eta vs tors. theta energy: -39.212
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -538.314035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.314035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.506256 (E_RNA)
where:
Base-Base interactions energy: -373.186
where: short stacking energy: -154.444
Base-Backbone interact. energy: -0.653
local terms energy: -164.666799
where:
bonds (distance) C4'-P energy: -31.636
bonds (distance) P-C4' energy: -33.208
flat angles C4'-P-C4' energy: -34.503
flat angles P-C4'-P energy: -15.852
tors. eta vs tors. theta energy: -49.467
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: 9
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -490.378480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.378480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.100217 (E_RNA)
where:
Base-Base interactions energy: -340.755
where: short stacking energy: -139.169
Base-Backbone interact. energy: -0.764
local terms energy: -149.581466
where:
bonds (distance) C4'-P energy: -31.136
bonds (distance) P-C4' energy: -29.206
flat angles C4'-P-C4' energy: -37.896
flat angles P-C4'-P energy: -21.313
tors. eta vs tors. theta energy: -30.031
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: 5, replica: 3
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -495.256771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.256771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.509970 (E_RNA)
where:
Base-Base interactions energy: -347.370
where: short stacking energy: -143.752
Base-Backbone interact. energy: -1.095
local terms energy: -148.044641
where:
bonds (distance) C4'-P energy: -22.909
bonds (distance) P-C4' energy: -32.071
flat angles C4'-P-C4' energy: -33.103
flat angles P-C4'-P energy: -21.562
tors. eta vs tors. theta energy: -38.400
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: 6, replica: 2
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -502.936236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.936236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.666344 (E_RNA)
where:
Base-Base interactions energy: -354.442
where: short stacking energy: -146.063
Base-Backbone interact. energy: -1.171
local terms energy: -148.053658
where:
bonds (distance) C4'-P energy: -29.115
bonds (distance) P-C4' energy: -24.397
flat angles C4'-P-C4' energy: -37.344
flat angles P-C4'-P energy: -15.317
tors. eta vs tors. theta energy: -41.881
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -459.400987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.400987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.389293 (E_RNA)
where:
Base-Base interactions energy: -305.691
where: short stacking energy: -122.361
Base-Backbone interact. energy: -0.770
local terms energy: -153.927654
where:
bonds (distance) C4'-P energy: -33.793
bonds (distance) P-C4' energy: -30.169
flat angles C4'-P-C4' energy: -38.024
flat angles P-C4'-P energy: -17.557
tors. eta vs tors. theta energy: -34.385
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -442.077465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.077465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.284023 (E_RNA)
where:
Base-Base interactions energy: -310.000
where: short stacking energy: -112.153
Base-Backbone interact. energy: 2.034
local terms energy: -136.318504
where:
bonds (distance) C4'-P energy: -33.226
bonds (distance) P-C4' energy: -27.500
flat angles C4'-P-C4' energy: -26.490
flat angles P-C4'-P energy: -21.347
tors. eta vs tors. theta energy: -27.756
Dist. restrs. and SS energy: 2.207 (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: 1
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -433.917942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.917942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.451675 (E_RNA)
where:
Base-Base interactions energy: -300.248
where: short stacking energy: -113.430
Base-Backbone interact. energy: -0.369
local terms energy: -134.834251
where:
bonds (distance) C4'-P energy: -29.235
bonds (distance) P-C4' energy: -31.090
flat angles C4'-P-C4' energy: -26.958
flat angles P-C4'-P energy: -19.980
tors. eta vs tors. theta energy: -27.571
Dist. restrs. and SS energy: 1.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -415.154084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.154084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.878112 (E_RNA)
where:
Base-Base interactions energy: -294.254
where: short stacking energy: -107.796
Base-Backbone interact. energy: 1.607
local terms energy: -123.231176
where:
bonds (distance) C4'-P energy: -22.303
bonds (distance) P-C4' energy: -28.563
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -22.588
tors. eta vs tors. theta energy: -17.641
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: 1, replica: 8
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -535.688710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.688710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.699005 (E_RNA)
where:
Base-Base interactions energy: -366.879
where: short stacking energy: -136.413
Base-Backbone interact. energy: -0.107
local terms energy: -168.713704
where:
bonds (distance) C4'-P energy: -33.421
bonds (distance) P-C4' energy: -33.767
flat angles C4'-P-C4' energy: -36.582
flat angles P-C4'-P energy: -22.485
tors. eta vs tors. theta energy: -42.458
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -507.838032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.838032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.101456 (E_RNA)
where:
Base-Base interactions energy: -361.608
where: short stacking energy: -143.714
Base-Backbone interact. energy: -0.026
local terms energy: -146.467643
where:
bonds (distance) C4'-P energy: -32.645
bonds (distance) P-C4' energy: -33.059
flat angles C4'-P-C4' energy: -27.874
flat angles P-C4'-P energy: -18.235
tors. eta vs tors. theta energy: -34.654
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -517.499148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.499148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.705692 (E_RNA)
where:
Base-Base interactions energy: -349.701
where: short stacking energy: -147.036
Base-Backbone interact. energy: -1.421
local terms energy: -166.584614
where:
bonds (distance) C4'-P energy: -30.829
bonds (distance) P-C4' energy: -33.921
flat angles C4'-P-C4' energy: -31.088
flat angles P-C4'-P energy: -28.265
tors. eta vs tors. theta energy: -42.481
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -513.274939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.274939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.515589 (E_RNA)
where:
Base-Base interactions energy: -349.455
where: short stacking energy: -150.440
Base-Backbone interact. energy: -1.036
local terms energy: -163.024121
where:
bonds (distance) C4'-P energy: -30.296
bonds (distance) P-C4' energy: -34.238
flat angles C4'-P-C4' energy: -34.561
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -44.933
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: 9
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -479.092241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.092241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.835018 (E_RNA)
where:
Base-Base interactions energy: -334.081
where: short stacking energy: -135.446
Base-Backbone interact. energy: -0.925
local terms energy: -144.829376
where:
bonds (distance) C4'-P energy: -26.259
bonds (distance) P-C4' energy: -31.400
flat angles C4'-P-C4' energy: -33.012
flat angles P-C4'-P energy: -17.321
tors. eta vs tors. theta energy: -36.838
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: 2
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -491.240399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.240399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.446325 (E_RNA)
where:
Base-Base interactions energy: -342.937
where: short stacking energy: -137.023
Base-Backbone interact. energy: -0.450
local terms energy: -148.058421
where:
bonds (distance) C4'-P energy: -27.785
bonds (distance) P-C4' energy: -33.563
flat angles C4'-P-C4' energy: -29.266
flat angles P-C4'-P energy: -20.900
tors. eta vs tors. theta energy: -36.545
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: 75
Temperature: 1.200000
Total energy: -464.036804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.036804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.307468 (E_RNA)
where:
Base-Base interactions energy: -333.837
where: short stacking energy: -126.018
Base-Backbone interact. energy: -0.258
local terms energy: -130.212931
where:
bonds (distance) C4'-P energy: -25.017
bonds (distance) P-C4' energy: -20.479
flat angles C4'-P-C4' energy: -31.042
flat angles P-C4'-P energy: -19.836
tors. eta vs tors. theta energy: -33.839
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -441.201517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.201517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.814929 (E_RNA)
where:
Base-Base interactions energy: -305.023
where: short stacking energy: -114.839
Base-Backbone interact. energy: -1.319
local terms energy: -136.472938
where:
bonds (distance) C4'-P energy: -32.117
bonds (distance) P-C4' energy: -28.479
flat angles C4'-P-C4' energy: -32.990
flat angles P-C4'-P energy: -13.781
tors. eta vs tors. theta energy: -29.106
Dist. restrs. and SS energy: 1.613 (S_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: 75
Temperature: 1.300000
Total energy: -462.342401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.342401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.344491 (E_RNA)
where:
Base-Base interactions energy: -328.742
where: short stacking energy: -134.046
Base-Backbone interact. energy: -0.105
local terms energy: -134.497226
where:
bonds (distance) C4'-P energy: -24.221
bonds (distance) P-C4' energy: -29.838
flat angles C4'-P-C4' energy: -28.069
flat angles P-C4'-P energy: -12.723
tors. eta vs tors. theta energy: -39.646
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: 7
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -418.948404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.948404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.733829 (E_RNA)
where:
Base-Base interactions energy: -282.570
where: short stacking energy: -110.482
Base-Backbone interact. energy: 0.618
local terms energy: -138.781650
where:
bonds (distance) C4'-P energy: -28.417
bonds (distance) P-C4' energy: -31.758
flat angles C4'-P-C4' energy: -28.101
flat angles P-C4'-P energy: -24.980
tors. eta vs tors. theta energy: -25.525
Dist. restrs. and SS energy: 1.785 (S_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: -539.506216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.506216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.750313 (E_RNA)
where:
Base-Base interactions energy: -379.743
where: short stacking energy: -164.329
Base-Backbone interact. energy: -0.846
local terms energy: -159.160818
where:
bonds (distance) C4'-P energy: -28.836
bonds (distance) P-C4' energy: -30.216
flat angles C4'-P-C4' energy: -36.759
flat angles P-C4'-P energy: -17.733
tors. eta vs tors. theta energy: -45.618
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: 4
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -533.612755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.612755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.200688 (E_RNA)
where:
Base-Base interactions energy: -370.175
where: short stacking energy: -142.333
Base-Backbone interact. energy: -1.137
local terms energy: -162.888749
where:
bonds (distance) C4'-P energy: -33.086
bonds (distance) P-C4' energy: -35.622
flat angles C4'-P-C4' energy: -36.628
flat angles P-C4'-P energy: -18.555
tors. eta vs tors. theta energy: -38.999
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: 3, replica: 3
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -516.367933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.367933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.754474 (E_RNA)
where:
Base-Base interactions energy: -362.201
where: short stacking energy: -152.583
Base-Backbone interact. energy: -0.633
local terms energy: -153.920807
where:
bonds (distance) C4'-P energy: -30.224
bonds (distance) P-C4' energy: -27.223
flat angles C4'-P-C4' energy: -32.407
flat angles P-C4'-P energy: -23.992
tors. eta vs tors. theta energy: -40.075
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: 4, replica: 10
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -509.641503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.641503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.955300 (E_RNA)
where:
Base-Base interactions energy: -343.782
where: short stacking energy: -135.610
Base-Backbone interact. energy: -2.723
local terms energy: -163.451065
where:
bonds (distance) C4'-P energy: -30.152
bonds (distance) P-C4' energy: -37.066
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -23.791
tors. eta vs tors. theta energy: -40.907
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -483.141256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.141256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.949694 (E_RNA)
where:
Base-Base interactions energy: -339.162
where: short stacking energy: -133.058
Base-Backbone interact. energy: -0.642
local terms energy: -144.145502
where:
bonds (distance) C4'-P energy: -26.851
bonds (distance) P-C4' energy: -28.896
flat angles C4'-P-C4' energy: -34.789
flat angles P-C4'-P energy: -18.909
tors. eta vs tors. theta energy: -34.700
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: 6, replica: 9
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -484.007623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.007623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.167282 (E_RNA)
where:
Base-Base interactions energy: -335.031
where: short stacking energy: -142.156
Base-Backbone interact. energy: 2.065
local terms energy: -151.201520
where:
bonds (distance) C4'-P energy: -25.995
bonds (distance) P-C4' energy: -34.050
flat angles C4'-P-C4' energy: -29.496
flat angles P-C4'-P energy: -24.399
tors. eta vs tors. theta energy: -37.261
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: 5
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -469.241394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.241394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.671328 (E_RNA)
where:
Base-Base interactions energy: -322.011
where: short stacking energy: -133.976
Base-Backbone interact. energy: -0.692
local terms energy: -146.968721
where:
bonds (distance) C4'-P energy: -23.053
bonds (distance) P-C4' energy: -28.777
flat angles C4'-P-C4' energy: -31.722
flat angles P-C4'-P energy: -24.257
tors. eta vs tors. theta energy: -39.160
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -456.814685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.814685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.647554 (E_RNA)
where:
Base-Base interactions energy: -315.995
where: short stacking energy: -118.618
Base-Backbone interact. energy: -1.321
local terms energy: -140.331866
where:
bonds (distance) C4'-P energy: -22.764
bonds (distance) P-C4' energy: -30.553
flat angles C4'-P-C4' energy: -28.033
flat angles P-C4'-P energy: -27.729
tors. eta vs tors. theta energy: -31.254
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: 1
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -439.268633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.268633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.900377 (E_RNA)
where:
Base-Base interactions energy: -301.720
where: short stacking energy: -120.283
Base-Backbone interact. energy: -0.547
local terms energy: -137.632906
where:
bonds (distance) C4'-P energy: -24.152
bonds (distance) P-C4' energy: -32.213
flat angles C4'-P-C4' energy: -30.915
flat angles P-C4'-P energy: -18.388
tors. eta vs tors. theta energy: -31.965
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: 7
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -417.189637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.189637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.413778 (E_RNA)
where:
Base-Base interactions energy: -294.784
where: short stacking energy: -103.754
Base-Backbone interact. energy: -1.294
local terms energy: -122.335589
where:
bonds (distance) C4'-P energy: -25.081
bonds (distance) P-C4' energy: -24.402
flat angles C4'-P-C4' energy: -25.936
flat angles P-C4'-P energy: -20.174
tors. eta vs tors. theta energy: -26.743
Dist. restrs. and SS energy: 1.224 (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: 8
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -546.373639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.373639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.571289 (E_RNA)
where:
Base-Base interactions energy: -358.069
where: short stacking energy: -140.863
Base-Backbone interact. energy: -0.949
local terms energy: -187.553178
where:
bonds (distance) C4'-P energy: -30.042
bonds (distance) P-C4' energy: -39.768
flat angles C4'-P-C4' energy: -44.049
flat angles P-C4'-P energy: -30.019
tors. eta vs tors. theta energy: -43.675
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: 4
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -515.094071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.094071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.226768 (E_RNA)
where:
Base-Base interactions energy: -361.474
where: short stacking energy: -152.631
Base-Backbone interact. energy: -0.344
local terms energy: -153.409408
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -27.286
flat angles C4'-P-C4' energy: -37.513
flat angles P-C4'-P energy: -24.427
tors. eta vs tors. theta energy: -35.928
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -544.843287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.843287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.196719 (E_RNA)
where:
Base-Base interactions energy: -361.209
where: short stacking energy: -154.104
Base-Backbone interact. energy: -0.572
local terms energy: -183.416151
where:
bonds (distance) C4'-P energy: -39.126
bonds (distance) P-C4' energy: -36.344
flat angles C4'-P-C4' energy: -37.711
flat angles P-C4'-P energy: -26.968
tors. eta vs tors. theta energy: -43.267
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: 4, replica: 2
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -510.856332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.856332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.050027 (E_RNA)
where:
Base-Base interactions energy: -347.544
where: short stacking energy: -143.098
Base-Backbone interact. energy: 1.133
local terms energy: -165.638884
where:
bonds (distance) C4'-P energy: -34.124
bonds (distance) P-C4' energy: -32.206
flat angles C4'-P-C4' energy: -35.351
flat angles P-C4'-P energy: -24.364
tors. eta vs tors. theta energy: -39.594
Dist. restrs. and SS energy: 1.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -499.961155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.961155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.087618 (E_RNA)
where:
Base-Base interactions energy: -337.481
where: short stacking energy: -127.495
Base-Backbone interact. energy: -2.964
local terms energy: -160.641909
where:
bonds (distance) C4'-P energy: -31.502
bonds (distance) P-C4' energy: -32.730
flat angles C4'-P-C4' energy: -32.123
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -42.509
Dist. restrs. and SS energy: 1.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -494.570432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.570432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.108982 (E_RNA)
where:
Base-Base interactions energy: -350.848
where: short stacking energy: -136.722
Base-Backbone interact. energy: 0.101
local terms energy: -144.362757
where:
bonds (distance) C4'-P energy: -28.969
bonds (distance) P-C4' energy: -28.824
flat angles C4'-P-C4' energy: -26.239
flat angles P-C4'-P energy: -25.078
tors. eta vs tors. theta energy: -35.252
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -478.258364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.258364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.615231 (E_RNA)
where:
Base-Base interactions energy: -327.239
where: short stacking energy: -127.503
Base-Backbone interact. energy: 1.055
local terms energy: -152.430762
where:
bonds (distance) C4'-P energy: -32.668
bonds (distance) P-C4' energy: -36.391
flat angles C4'-P-C4' energy: -29.023
flat angles P-C4'-P energy: -19.365
tors. eta vs tors. theta energy: -34.983
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: 8, replica: 6
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -453.275227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.275227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.341840 (E_RNA)
where:
Base-Base interactions energy: -300.435
where: short stacking energy: -115.375
Base-Backbone interact. energy: 1.400
local terms energy: -155.307291
where:
bonds (distance) C4'-P energy: -28.521
bonds (distance) P-C4' energy: -33.898
flat angles C4'-P-C4' energy: -31.121
flat angles P-C4'-P energy: -29.019
tors. eta vs tors. theta energy: -32.749
Dist. restrs. and SS energy: 1.067 (S_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: 77
Temperature: 1.300000
Total energy: -458.018097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.018097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.042835 (E_RNA)
where:
Base-Base interactions energy: -314.901
where: short stacking energy: -121.465
Base-Backbone interact. energy: -0.331
local terms energy: -143.810992
where:
bonds (distance) C4'-P energy: -30.733
bonds (distance) P-C4' energy: -27.037
flat angles C4'-P-C4' energy: -29.199
flat angles P-C4'-P energy: -21.050
tors. eta vs tors. theta energy: -35.792
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: 10, replica: 7
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -417.521522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.521522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.688022 (E_RNA)
where:
Base-Base interactions energy: -307.550
where: short stacking energy: -114.161
Base-Backbone interact. energy: 0.906
local terms energy: -112.044231
where:
bonds (distance) C4'-P energy: -29.368
bonds (distance) P-C4' energy: -20.270
flat angles C4'-P-C4' energy: -22.234
flat angles P-C4'-P energy: -15.378
tors. eta vs tors. theta energy: -24.794
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -534.062271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.062271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.407644 (E_RNA)
where:
Base-Base interactions energy: -369.770
where: short stacking energy: -157.784
Base-Backbone interact. energy: -1.003
local terms energy: -163.634627
where:
bonds (distance) C4'-P energy: -30.437
bonds (distance) P-C4' energy: -36.730
flat angles C4'-P-C4' energy: -36.378
flat angles P-C4'-P energy: -20.463
tors. eta vs tors. theta energy: -39.627
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: 2, replica: 8
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -533.883344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.883344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.618931 (E_RNA)
where:
Base-Base interactions energy: -368.860
where: short stacking energy: -144.886
Base-Backbone interact. energy: 1.073
local terms energy: -166.831792
where:
bonds (distance) C4'-P energy: -31.468
bonds (distance) P-C4' energy: -37.166
flat angles C4'-P-C4' energy: -32.763
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -40.587
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: 3, replica: 3
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -508.747046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.747046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.181831 (E_RNA)
where:
Base-Base interactions energy: -363.616
where: short stacking energy: -142.071
Base-Backbone interact. energy: -1.563
local terms energy: -144.002902
where:
bonds (distance) C4'-P energy: -22.432
bonds (distance) P-C4' energy: -32.661
flat angles C4'-P-C4' energy: -33.419
flat angles P-C4'-P energy: -21.250
tors. eta vs tors. theta energy: -34.241
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: 2
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -505.511156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.511156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.826239 (E_RNA)
where:
Base-Base interactions energy: -344.265
where: short stacking energy: -131.945
Base-Backbone interact. energy: -1.554
local terms energy: -160.007746
where:
bonds (distance) C4'-P energy: -31.247
bonds (distance) P-C4' energy: -26.317
flat angles C4'-P-C4' energy: -36.786
flat angles P-C4'-P energy: -28.373
tors. eta vs tors. theta energy: -37.285
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -486.035458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.035458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.509583 (E_RNA)
where:
Base-Base interactions energy: -340.564
where: short stacking energy: -141.793
Base-Backbone interact. energy: -0.298
local terms energy: -145.647128
where:
bonds (distance) C4'-P energy: -23.630
bonds (distance) P-C4' energy: -26.939
flat angles C4'-P-C4' energy: -35.614
flat angles P-C4'-P energy: -16.490
tors. eta vs tors. theta energy: -42.974
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: 6, replica: 5
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -495.792665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.792665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.233213 (E_RNA)
where:
Base-Base interactions energy: -341.144
where: short stacking energy: -137.314
Base-Backbone interact. energy: -1.032
local terms energy: -154.057796
where:
bonds (distance) C4'-P energy: -25.574
bonds (distance) P-C4' energy: -36.414
flat angles C4'-P-C4' energy: -37.843
flat angles P-C4'-P energy: -19.102
tors. eta vs tors. theta energy: -35.125
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: 6
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -426.300958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.300958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.537998 (E_RNA)
where:
Base-Base interactions energy: -302.988
where: short stacking energy: -120.513
Base-Backbone interact. energy: -1.312
local terms energy: -127.237468
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -31.615
flat angles C4'-P-C4' energy: -24.811
flat angles P-C4'-P energy: -17.429
tors. eta vs tors. theta energy: -27.893
Dist. restrs. and SS energy: 5.237 (S_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: 78
Temperature: 1.250000
Total energy: -453.017097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.017097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.201772 (E_RNA)
where:
Base-Base interactions energy: -321.086
where: short stacking energy: -129.472
Base-Backbone interact. energy: 1.091
local terms energy: -133.206502
where:
bonds (distance) C4'-P energy: -30.494
bonds (distance) P-C4' energy: -26.716
flat angles C4'-P-C4' energy: -26.191
flat angles P-C4'-P energy: -18.105
tors. eta vs tors. theta energy: -31.700
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -445.735159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.735159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.246724 (E_RNA)
where:
Base-Base interactions energy: -312.439
where: short stacking energy: -122.983
Base-Backbone interact. energy: -0.424
local terms energy: -133.384255
where:
bonds (distance) C4'-P energy: -22.385
bonds (distance) P-C4' energy: -28.527
flat angles C4'-P-C4' energy: -30.228
flat angles P-C4'-P energy: -17.186
tors. eta vs tors. theta energy: -35.059
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: 7
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -402.254547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.254547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.082379 (E_RNA)
where:
Base-Base interactions energy: -282.090
where: short stacking energy: -106.288
Base-Backbone interact. energy: -0.334
local terms energy: -122.658663
where:
bonds (distance) C4'-P energy: -28.133
bonds (distance) P-C4' energy: -30.822
flat angles C4'-P-C4' energy: -29.078
flat angles P-C4'-P energy: -4.897
tors. eta vs tors. theta energy: -29.729
Dist. restrs. and SS energy: 2.828 (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: 4
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -538.780326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.780326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.050331 (E_RNA)
where:
Base-Base interactions energy: -378.048
where: short stacking energy: -152.331
Base-Backbone interact. energy: -0.195
local terms energy: -160.807511
where:
bonds (distance) C4'-P energy: -34.676
bonds (distance) P-C4' energy: -30.537
flat angles C4'-P-C4' energy: -31.734
flat angles P-C4'-P energy: -24.977
tors. eta vs tors. theta energy: -38.883
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: 2, replica: 8
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -532.752672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.752672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.912979 (E_RNA)
where:
Base-Base interactions energy: -371.287
where: short stacking energy: -144.352
Base-Backbone interact. energy: -1.717
local terms energy: -159.908338
where:
bonds (distance) C4'-P energy: -33.178
bonds (distance) P-C4' energy: -30.109
flat angles C4'-P-C4' energy: -31.308
flat angles P-C4'-P energy: -23.452
tors. eta vs tors. theta energy: -41.862
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -517.748812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.748812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.167053 (E_RNA)
where:
Base-Base interactions energy: -369.384
where: short stacking energy: -143.911
Base-Backbone interact. energy: 1.559
local terms energy: -150.342646
where:
bonds (distance) C4'-P energy: -26.024
bonds (distance) P-C4' energy: -36.220
flat angles C4'-P-C4' energy: -29.664
flat angles P-C4'-P energy: -22.684
tors. eta vs tors. theta energy: -35.751
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: 4, replica: 2
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -523.129541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.129541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.340706 (E_RNA)
where:
Base-Base interactions energy: -362.989
where: short stacking energy: -137.335
Base-Backbone interact. energy: -1.306
local terms energy: -159.046453
where:
bonds (distance) C4'-P energy: -28.979
bonds (distance) P-C4' energy: -35.180
flat angles C4'-P-C4' energy: -32.921
flat angles P-C4'-P energy: -20.930
tors. eta vs tors. theta energy: -41.036
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: 5, replica: 10
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -485.655804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.655804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.059083 (E_RNA)
where:
Base-Base interactions energy: -350.435
where: short stacking energy: -126.203
Base-Backbone interact. energy: 1.217
local terms energy: -136.840468
where:
bonds (distance) C4'-P energy: -27.431
bonds (distance) P-C4' energy: -31.907
flat angles C4'-P-C4' energy: -31.260
flat angles P-C4'-P energy: -14.182
tors. eta vs tors. theta energy: -32.060
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: 5
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -494.063042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.063042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.313604 (E_RNA)
where:
Base-Base interactions energy: -343.258
where: short stacking energy: -142.647
Base-Backbone interact. energy: 0.550
local terms energy: -151.605498
where:
bonds (distance) C4'-P energy: -29.325
bonds (distance) P-C4' energy: -29.704
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -23.362
tors. eta vs tors. theta energy: -38.205
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: 6
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -452.855121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.855121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.192590 (E_RNA)
where:
Base-Base interactions energy: -319.942
where: short stacking energy: -124.446
Base-Backbone interact. energy: -0.721
local terms energy: -137.529883
where:
bonds (distance) C4'-P energy: -30.338
bonds (distance) P-C4' energy: -27.747
flat angles C4'-P-C4' energy: -30.799
flat angles P-C4'-P energy: -15.919
tors. eta vs tors. theta energy: -32.726
Dist. restrs. and SS energy: 5.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -440.812060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.812060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.135811 (E_RNA)
where:
Base-Base interactions energy: -297.826
where: short stacking energy: -120.827
Base-Backbone interact. energy: -0.985
local terms energy: -142.324474
where:
bonds (distance) C4'-P energy: -28.821
bonds (distance) P-C4' energy: -29.869
flat angles C4'-P-C4' energy: -24.075
flat angles P-C4'-P energy: -24.730
tors. eta vs tors. theta energy: -34.828
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: 9, replica: 1
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -424.909456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.909456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.314232 (E_RNA)
where:
Base-Base interactions energy: -294.805
where: short stacking energy: -98.669
Base-Backbone interact. energy: -0.761
local terms energy: -130.748247
where:
bonds (distance) C4'-P energy: -27.957
bonds (distance) P-C4' energy: -28.307
flat angles C4'-P-C4' energy: -26.236
flat angles P-C4'-P energy: -20.850
tors. eta vs tors. theta energy: -27.398
Dist. restrs. and SS energy: 1.405 (S_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: 79
Temperature: 1.350000
Total energy: -415.743381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.743381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.236873 (E_RNA)
where:
Base-Base interactions energy: -294.611
where: short stacking energy: -115.649
Base-Backbone interact. energy: -0.912
local terms energy: -120.713541
where:
bonds (distance) C4'-P energy: -29.154
bonds (distance) P-C4' energy: -21.525
flat angles C4'-P-C4' energy: -27.444
flat angles P-C4'-P energy: -16.195
tors. eta vs tors. theta energy: -26.396
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -533.205342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.205342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.581601 (E_RNA)
where:
Base-Base interactions energy: -369.561
where: short stacking energy: -142.172
Base-Backbone interact. energy: -1.596
local terms energy: -162.424215
where:
bonds (distance) C4'-P energy: -31.378
bonds (distance) P-C4' energy: -30.925
flat angles C4'-P-C4' energy: -36.084
flat angles P-C4'-P energy: -17.353
tors. eta vs tors. theta energy: -46.684
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -529.248761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.248761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.236482 (E_RNA)
where:
Base-Base interactions energy: -364.223
where: short stacking energy: -146.051
Base-Backbone interact. energy: -1.467
local terms energy: -164.546972
where:
bonds (distance) C4'-P energy: -35.947
bonds (distance) P-C4' energy: -31.606
flat angles C4'-P-C4' energy: -32.254
flat angles P-C4'-P energy: -24.154
tors. eta vs tors. theta energy: -40.585
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -526.033314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.033314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.736222 (E_RNA)
where:
Base-Base interactions energy: -358.506
where: short stacking energy: -153.518
Base-Backbone interact. energy: 0.174
local terms energy: -168.404278
where:
bonds (distance) C4'-P energy: -36.994
bonds (distance) P-C4' energy: -32.397
flat angles C4'-P-C4' energy: -31.939
flat angles P-C4'-P energy: -25.677
tors. eta vs tors. theta energy: -41.397
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: 4, replica: 3
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -518.092212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.092212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.310712 (E_RNA)
where:
Base-Base interactions energy: -359.899
where: short stacking energy: -140.703
Base-Backbone interact. energy: -1.129
local terms energy: -157.283186
where:
bonds (distance) C4'-P energy: -30.654
bonds (distance) P-C4' energy: -34.574
flat angles C4'-P-C4' energy: -38.668
flat angles P-C4'-P energy: -18.015
tors. eta vs tors. theta energy: -35.373
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: 5
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -500.415631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.415631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.774659 (E_RNA)
where:
Base-Base interactions energy: -352.630
where: short stacking energy: -138.445
Base-Backbone interact. energy: -0.910
local terms energy: -147.234523
where:
bonds (distance) C4'-P energy: -26.354
bonds (distance) P-C4' energy: -29.401
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -21.473
tors. eta vs tors. theta energy: -38.913
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: 6, replica: 10
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -484.881944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.881944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.132081 (E_RNA)
where:
Base-Base interactions energy: -338.903
where: short stacking energy: -134.321
Base-Backbone interact. energy: -1.517
local terms energy: -144.712877
where:
bonds (distance) C4'-P energy: -28.787
bonds (distance) P-C4' energy: -27.757
flat angles C4'-P-C4' energy: -30.445
flat angles P-C4'-P energy: -24.046
tors. eta vs tors. theta energy: -33.678
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: 7, replica: 9
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -457.695219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.695219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.768073 (E_RNA)
where:
Base-Base interactions energy: -332.067
where: short stacking energy: -128.918
Base-Backbone interact. energy: 0.223
local terms energy: -125.923620
where:
bonds (distance) C4'-P energy: -31.308
bonds (distance) P-C4' energy: -23.651
flat angles C4'-P-C4' energy: -28.768
flat angles P-C4'-P energy: -17.368
tors. eta vs tors. theta energy: -24.829
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: 6
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -425.236975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.236975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.672538 (E_RNA)
where:
Base-Base interactions energy: -295.858
where: short stacking energy: -106.572
Base-Backbone interact. energy: -0.748
local terms energy: -133.066797
where:
bonds (distance) C4'-P energy: -30.908
bonds (distance) P-C4' energy: -29.158
flat angles C4'-P-C4' energy: -28.044
flat angles P-C4'-P energy: -20.434
tors. eta vs tors. theta energy: -24.522
Dist. restrs. and SS energy: 4.436 (S_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: 80
Temperature: 1.300000
Total energy: -428.955925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.955925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.395160 (E_RNA)
where:
Base-Base interactions energy: -307.113
where: short stacking energy: -110.833
Base-Backbone interact. energy: -1.016
local terms energy: -121.265633
where:
bonds (distance) C4'-P energy: -30.316
bonds (distance) P-C4' energy: -19.743
flat angles C4'-P-C4' energy: -26.803
flat angles P-C4'-P energy: -17.932
tors. eta vs tors. theta energy: -26.472
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -410.946593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.946593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.999474 (E_RNA)
where:
Base-Base interactions energy: -293.839
where: short stacking energy: -120.761
Base-Backbone interact. energy: -1.188
local terms energy: -116.971950
where:
bonds (distance) C4'-P energy: -20.850
bonds (distance) P-C4' energy: -22.741
flat angles C4'-P-C4' energy: -30.401
flat angles P-C4'-P energy: -5.143
tors. eta vs tors. theta energy: -37.837
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: 1, replica: 8
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -546.738204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.738204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.018395 (E_RNA)
where:
Base-Base interactions energy: -380.444
where: short stacking energy: -156.368
Base-Backbone interact. energy: -1.482
local terms energy: -165.092364
where:
bonds (distance) C4'-P energy: -33.594
bonds (distance) P-C4' energy: -30.836
flat angles C4'-P-C4' energy: -39.137
flat angles P-C4'-P energy: -19.064
tors. eta vs tors. theta energy: -42.461
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: 2
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -532.093216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.093216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.476190 (E_RNA)
where:
Base-Base interactions energy: -363.415
where: short stacking energy: -146.336
Base-Backbone interact. energy: -0.743
local terms energy: -168.318598
where:
bonds (distance) C4'-P energy: -36.089
bonds (distance) P-C4' energy: -29.128
flat angles C4'-P-C4' energy: -36.332
flat angles P-C4'-P energy: -21.159
tors. eta vs tors. theta energy: -45.610
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -519.732558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.732558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.928594 (E_RNA)
where:
Base-Base interactions energy: -354.878
where: short stacking energy: -145.784
Base-Backbone interact. energy: 0.056
local terms energy: -165.106192
where:
bonds (distance) C4'-P energy: -34.787
bonds (distance) P-C4' energy: -30.559
flat angles C4'-P-C4' energy: -33.697
flat angles P-C4'-P energy: -23.978
tors. eta vs tors. theta energy: -42.086
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -522.294301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.294301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.686770 (E_RNA)
where:
Base-Base interactions energy: -366.466
where: short stacking energy: -143.165
Base-Backbone interact. energy: -1.528
local terms energy: -154.691960
where:
bonds (distance) C4'-P energy: -30.936
bonds (distance) P-C4' energy: -26.087
flat angles C4'-P-C4' energy: -35.501
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -39.286
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: 5
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -511.234934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.234934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.651258 (E_RNA)
where:
Base-Base interactions energy: -359.837
where: short stacking energy: -143.247
Base-Backbone interact. energy: -0.063
local terms energy: -151.751216
where:
bonds (distance) C4'-P energy: -26.092
bonds (distance) P-C4' energy: -33.835
flat angles C4'-P-C4' energy: -29.501
flat angles P-C4'-P energy: -22.844
tors. eta vs tors. theta energy: -39.479
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: 10
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -471.338639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.338639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.875028 (E_RNA)
where:
Base-Base interactions energy: -333.493
where: short stacking energy: -123.491
Base-Backbone interact. energy: -0.751
local terms energy: -137.631636
where:
bonds (distance) C4'-P energy: -30.908
bonds (distance) P-C4' energy: -24.374
flat angles C4'-P-C4' energy: -34.865
flat angles P-C4'-P energy: -16.545
tors. eta vs tors. theta energy: -30.940
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: 7, replica: 9
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -459.274625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.274625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.402891 (E_RNA)
where:
Base-Base interactions energy: -323.885
where: short stacking energy: -143.557
Base-Backbone interact. energy: -0.510
local terms energy: -135.007467
where:
bonds (distance) C4'-P energy: -24.393
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -25.937
flat angles P-C4'-P energy: -18.821
tors. eta vs tors. theta energy: -39.099
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: 1
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -440.922299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.922299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.619942 (E_RNA)
where:
Base-Base interactions energy: -314.406
where: short stacking energy: -123.362
Base-Backbone interact. energy: 4.984
local terms energy: -132.197789
where:
bonds (distance) C4'-P energy: -27.827
bonds (distance) P-C4' energy: -32.128
flat angles C4'-P-C4' energy: -26.093
flat angles P-C4'-P energy: -13.196
tors. eta vs tors. theta energy: -32.954
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: 6
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -448.315000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.315000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.747582 (E_RNA)
where:
Base-Base interactions energy: -311.238
where: short stacking energy: -111.362
Base-Backbone interact. energy: 0.174
local terms energy: -138.683054
where:
bonds (distance) C4'-P energy: -26.208
bonds (distance) P-C4' energy: -26.432
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -17.541
tors. eta vs tors. theta energy: -36.514
Dist. restrs. and SS energy: 1.433 (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: 7
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -452.970409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.970409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.030987 (E_RNA)
where:
Base-Base interactions energy: -322.705
where: short stacking energy: -121.280
Base-Backbone interact. energy: -0.459
local terms energy: -129.867001
where:
bonds (distance) C4'-P energy: -17.433
bonds (distance) P-C4' energy: -30.719
flat angles C4'-P-C4' energy: -32.061
flat angles P-C4'-P energy: -16.507
tors. eta vs tors. theta energy: -33.148
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -543.978466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.978466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.248954 (E_RNA)
where:
Base-Base interactions energy: -371.710
where: short stacking energy: -140.615
Base-Backbone interact. energy: -1.075
local terms energy: -171.464509
where:
bonds (distance) C4'-P energy: -32.067
bonds (distance) P-C4' energy: -36.817
flat angles C4'-P-C4' energy: -37.256
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -41.729
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: 2, replica: 2
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -536.468886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.468886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.743967 (E_RNA)
where:
Base-Base interactions energy: -369.977
where: short stacking energy: -153.463
Base-Backbone interact. energy: -1.124
local terms energy: -165.643008
where:
bonds (distance) C4'-P energy: -36.449
bonds (distance) P-C4' energy: -31.097
flat angles C4'-P-C4' energy: -34.572
flat angles P-C4'-P energy: -20.904
tors. eta vs tors. theta energy: -42.620
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: 3, replica: 3
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -520.942239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.942239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.011194 (E_RNA)
where:
Base-Base interactions energy: -359.066
where: short stacking energy: -148.160
Base-Backbone interact. energy: -0.832
local terms energy: -161.113517
where:
bonds (distance) C4'-P energy: -31.253
bonds (distance) P-C4' energy: -35.106
flat angles C4'-P-C4' energy: -31.700
flat angles P-C4'-P energy: -21.491
tors. eta vs tors. theta energy: -41.563
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -507.678554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.678554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.257191 (E_RNA)
where:
Base-Base interactions energy: -360.564
where: short stacking energy: -137.562
Base-Backbone interact. energy: -0.964
local terms energy: -146.729189
where:
bonds (distance) C4'-P energy: -33.249
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -32.538
flat angles P-C4'-P energy: -21.411
tors. eta vs tors. theta energy: -39.415
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: 5, replica: 10
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -478.716871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.716871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.364326 (E_RNA)
where:
Base-Base interactions energy: -331.973
where: short stacking energy: -134.968
Base-Backbone interact. energy: 0.217
local terms energy: -147.608055
where:
bonds (distance) C4'-P energy: -29.732
bonds (distance) P-C4' energy: -32.163
flat angles C4'-P-C4' energy: -30.797
flat angles P-C4'-P energy: -17.323
tors. eta vs tors. theta energy: -37.593
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: 6, replica: 5
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -477.141013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.141013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.556899 (E_RNA)
where:
Base-Base interactions energy: -328.027
where: short stacking energy: -125.981
Base-Backbone interact. energy: -2.359
local terms energy: -147.171526
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -32.721
flat angles C4'-P-C4' energy: -30.940
flat angles P-C4'-P energy: -19.171
tors. eta vs tors. theta energy: -37.040
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: 7, replica: 1
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -478.069746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.069746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.171498 (E_RNA)
where:
Base-Base interactions energy: -335.206
where: short stacking energy: -134.166
Base-Backbone interact. energy: 1.024
local terms energy: -143.989064
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -31.685
flat angles C4'-P-C4' energy: -27.933
flat angles P-C4'-P energy: -22.839
tors. eta vs tors. theta energy: -35.909
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: 9
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -448.343376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.343376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.145561 (E_RNA)
where:
Base-Base interactions energy: -306.540
where: short stacking energy: -115.899
Base-Backbone interact. energy: -0.423
local terms energy: -142.182373
where:
bonds (distance) C4'-P energy: -30.663
bonds (distance) P-C4' energy: -26.922
flat angles C4'-P-C4' energy: -28.324
flat angles P-C4'-P energy: -18.014
tors. eta vs tors. theta energy: -38.259
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: 6
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -419.769871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.769871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.334585 (E_RNA)
where:
Base-Base interactions energy: -285.742
where: short stacking energy: -113.728
Base-Backbone interact. energy: -1.922
local terms energy: -137.670526
where:
bonds (distance) C4'-P energy: -28.998
bonds (distance) P-C4' energy: -26.620
flat angles C4'-P-C4' energy: -33.072
flat angles P-C4'-P energy: -12.781
tors. eta vs tors. theta energy: -36.200
Dist. restrs. and SS energy: 5.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -412.412057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.412057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.385086 (E_RNA)
where:
Base-Base interactions energy: -292.662
where: short stacking energy: -113.002
Base-Backbone interact. energy: 0.647
local terms energy: -122.370267
where:
bonds (distance) C4'-P energy: -24.892
bonds (distance) P-C4' energy: -28.822
flat angles C4'-P-C4' energy: -23.394
flat angles P-C4'-P energy: -12.493
tors. eta vs tors. theta energy: -32.770
Dist. restrs. and SS energy: 1.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -545.398359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.398359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.579238 (E_RNA)
where:
Base-Base interactions energy: -379.928
where: short stacking energy: -152.841
Base-Backbone interact. energy: -1.969
local terms energy: -163.682505
where:
bonds (distance) C4'-P energy: -34.561
bonds (distance) P-C4' energy: -23.546
flat angles C4'-P-C4' energy: -40.522
flat angles P-C4'-P energy: -21.369
tors. eta vs tors. theta energy: -43.684
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -545.425722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.425722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.597373 (E_RNA)
where:
Base-Base interactions energy: -384.611
where: short stacking energy: -152.742
Base-Backbone interact. energy: 1.625
local terms energy: -162.612099
where:
bonds (distance) C4'-P energy: -30.118
bonds (distance) P-C4' energy: -33.373
flat angles C4'-P-C4' energy: -35.218
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -40.693
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: 3
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -525.555323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.555323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.111979 (E_RNA)
where:
Base-Base interactions energy: -366.125
where: short stacking energy: -156.126
Base-Backbone interact. energy: -0.141
local terms energy: -159.846378
where:
bonds (distance) C4'-P energy: -30.365
bonds (distance) P-C4' energy: -33.131
flat angles C4'-P-C4' energy: -34.459
flat angles P-C4'-P energy: -17.141
tors. eta vs tors. theta energy: -44.750
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: 4, replica: 4
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -506.619187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.619187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.235213 (E_RNA)
where:
Base-Base interactions energy: -363.755
where: short stacking energy: -139.567
Base-Backbone interact. energy: 4.541
local terms energy: -148.020990
where:
bonds (distance) C4'-P energy: -27.041
bonds (distance) P-C4' energy: -25.719
flat angles C4'-P-C4' energy: -35.376
flat angles P-C4'-P energy: -19.328
tors. eta vs tors. theta energy: -40.556
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: 5, replica: 10
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -499.161211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.161211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.391759 (E_RNA)
where:
Base-Base interactions energy: -344.052
where: short stacking energy: -136.531
Base-Backbone interact. energy: -0.636
local terms energy: -154.703278
where:
bonds (distance) C4'-P energy: -22.387
bonds (distance) P-C4' energy: -33.847
flat angles C4'-P-C4' energy: -34.704
flat angles P-C4'-P energy: -18.463
tors. eta vs tors. theta energy: -45.303
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -459.719485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.719485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.226339 (E_RNA)
where:
Base-Base interactions energy: -312.609
where: short stacking energy: -137.894
Base-Backbone interact. energy: -0.849
local terms energy: -146.767950
where:
bonds (distance) C4'-P energy: -26.218
bonds (distance) P-C4' energy: -31.090
flat angles C4'-P-C4' energy: -34.195
flat angles P-C4'-P energy: -19.302
tors. eta vs tors. theta energy: -35.963
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: 7, replica: 5
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -464.459473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.459473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.922406 (E_RNA)
where:
Base-Base interactions energy: -319.548
where: short stacking energy: -123.406
Base-Backbone interact. energy: -0.744
local terms energy: -144.630541
where:
bonds (distance) C4'-P energy: -31.615
bonds (distance) P-C4' energy: -32.087
flat angles C4'-P-C4' energy: -32.341
flat angles P-C4'-P energy: -15.001
tors. eta vs tors. theta energy: -33.587
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -440.047451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.047451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.334249 (E_RNA)
where:
Base-Base interactions energy: -288.584
where: short stacking energy: -103.114
Base-Backbone interact. energy: -1.145
local terms energy: -152.605459
where:
bonds (distance) C4'-P energy: -38.638
bonds (distance) P-C4' energy: -31.561
flat angles C4'-P-C4' energy: -30.454
flat angles P-C4'-P energy: -21.101
tors. eta vs tors. theta energy: -30.852
Dist. restrs. and SS energy: 2.287 (S_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: 83
Temperature: 1.300000
Total energy: -441.792407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.792407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.393632 (E_RNA)
where:
Base-Base interactions energy: -309.894
where: short stacking energy: -113.765
Base-Backbone interact. energy: -0.210
local terms energy: -132.289972
where:
bonds (distance) C4'-P energy: -26.415
bonds (distance) P-C4' energy: -30.677
flat angles C4'-P-C4' energy: -27.152
flat angles P-C4'-P energy: -18.119
tors. eta vs tors. theta energy: -29.928
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: 10, replica: 7
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -419.317065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.317065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.386052 (E_RNA)
where:
Base-Base interactions energy: -297.353
where: short stacking energy: -122.834
Base-Backbone interact. energy: 2.072
local terms energy: -125.105298
where:
bonds (distance) C4'-P energy: -23.390
bonds (distance) P-C4' energy: -29.287
flat angles C4'-P-C4' energy: -27.053
flat angles P-C4'-P energy: -15.753
tors. eta vs tors. theta energy: -29.623
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -542.679766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.679766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.895258 (E_RNA)
where:
Base-Base interactions energy: -377.503
where: short stacking energy: -142.497
Base-Backbone interact. energy: -1.090
local terms energy: -164.302200
where:
bonds (distance) C4'-P energy: -35.524
bonds (distance) P-C4' energy: -34.659
flat angles C4'-P-C4' energy: -30.031
flat angles P-C4'-P energy: -23.302
tors. eta vs tors. theta energy: -40.786
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: 84
Temperature: 0.950000
Total energy: -541.430379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.430379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.933531 (E_RNA)
where:
Base-Base interactions energy: -377.050
where: short stacking energy: -158.164
Base-Backbone interact. energy: -0.148
local terms energy: -164.735568
where:
bonds (distance) C4'-P energy: -36.454
bonds (distance) P-C4' energy: -32.220
flat angles C4'-P-C4' energy: -33.257
flat angles P-C4'-P energy: -26.619
tors. eta vs tors. theta energy: -36.184
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: 3, replica: 4
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -521.859630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.859630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.500624 (E_RNA)
where:
Base-Base interactions energy: -362.159
where: short stacking energy: -141.251
Base-Backbone interact. energy: -0.602
local terms energy: -159.739609
where:
bonds (distance) C4'-P energy: -34.512
bonds (distance) P-C4' energy: -32.389
flat angles C4'-P-C4' energy: -34.656
flat angles P-C4'-P energy: -19.125
tors. eta vs tors. theta energy: -39.059
Dist. restrs. and SS energy: 0.641 (S_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: 84
Temperature: 1.050000
Total energy: -510.128015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.128015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.260458 (E_RNA)
where:
Base-Base interactions energy: -351.926
where: short stacking energy: -131.452
Base-Backbone interact. energy: 3.191
local terms energy: -162.525197
where:
bonds (distance) C4'-P energy: -32.994
bonds (distance) P-C4' energy: -37.782
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -21.892
tors. eta vs tors. theta energy: -37.353
Dist. restrs. and SS energy: 1.132 (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: 10
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -485.663572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.663572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.047829 (E_RNA)
where:
Base-Base interactions energy: -342.411
where: short stacking energy: -132.717
Base-Backbone interact. energy: 0.639
local terms energy: -144.276610
where:
bonds (distance) C4'-P energy: -28.416
bonds (distance) P-C4' energy: -31.483
flat angles C4'-P-C4' energy: -31.740
flat angles P-C4'-P energy: -15.948
tors. eta vs tors. theta energy: -36.690
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: 1
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -470.688458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.688458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.824764 (E_RNA)
where:
Base-Base interactions energy: -332.791
where: short stacking energy: -135.156
Base-Backbone interact. energy: -0.293
local terms energy: -137.740642
where:
bonds (distance) C4'-P energy: -24.193
bonds (distance) P-C4' energy: -29.149
flat angles C4'-P-C4' energy: -30.562
flat angles P-C4'-P energy: -16.310
tors. eta vs tors. theta energy: -37.526
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -460.853787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.853787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.105480 (E_RNA)
where:
Base-Base interactions energy: -310.640
where: short stacking energy: -123.175
Base-Backbone interact. energy: -1.096
local terms energy: -152.369469
where:
bonds (distance) C4'-P energy: -32.563
bonds (distance) P-C4' energy: -30.445
flat angles C4'-P-C4' energy: -35.533
flat angles P-C4'-P energy: -18.451
tors. eta vs tors. theta energy: -35.378
Dist. restrs. and SS energy: 3.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -444.723613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.723613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.372121 (E_RNA)
where:
Base-Base interactions energy: -307.866
where: short stacking energy: -119.274
Base-Backbone interact. energy: -0.896
local terms energy: -136.609784
where:
bonds (distance) C4'-P energy: -30.481
bonds (distance) P-C4' energy: -27.074
flat angles C4'-P-C4' energy: -28.438
flat angles P-C4'-P energy: -21.475
tors. eta vs tors. theta energy: -29.142
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: 9, replica: 7
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -436.333118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.333118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.114731 (E_RNA)
where:
Base-Base interactions energy: -310.562
where: short stacking energy: -124.940
Base-Backbone interact. energy: 0.568
local terms energy: -127.120713
where:
bonds (distance) C4'-P energy: -29.179
bonds (distance) P-C4' energy: -21.747
flat angles C4'-P-C4' energy: -27.666
flat angles P-C4'-P energy: -16.560
tors. eta vs tors. theta energy: -31.969
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -417.084489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.084489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.904075 (E_RNA)
where:
Base-Base interactions energy: -292.068
where: short stacking energy: -115.288
Base-Backbone interact. energy: 0.483
local terms energy: -126.319244
where:
bonds (distance) C4'-P energy: -24.544
bonds (distance) P-C4' energy: -26.018
flat angles C4'-P-C4' energy: -25.905
flat angles P-C4'-P energy: -24.596
tors. eta vs tors. theta energy: -25.257
Dist. restrs. and SS energy: 0.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -529.304110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.304110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.482601 (E_RNA)
where:
Base-Base interactions energy: -361.377
where: short stacking energy: -147.063
Base-Backbone interact. energy: -1.097
local terms energy: -167.008469
where:
bonds (distance) C4'-P energy: -34.820
bonds (distance) P-C4' energy: -37.230
flat angles C4'-P-C4' energy: -35.875
flat angles P-C4'-P energy: -19.887
tors. eta vs tors. theta energy: -39.197
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: 2
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -538.212963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.212963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.231245 (E_RNA)
where:
Base-Base interactions energy: -364.212
where: short stacking energy: -150.997
Base-Backbone interact. energy: -0.086
local terms energy: -174.933058
where:
bonds (distance) C4'-P energy: -33.584
bonds (distance) P-C4' energy: -34.141
flat angles C4'-P-C4' energy: -39.135
flat angles P-C4'-P energy: -27.844
tors. eta vs tors. theta energy: -40.229
Dist. restrs. and SS energy: 1.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -528.039795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.039795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.322642 (E_RNA)
where:
Base-Base interactions energy: -369.355
where: short stacking energy: -147.451
Base-Backbone interact. energy: -1.222
local terms energy: -158.746076
where:
bonds (distance) C4'-P energy: -30.177
bonds (distance) P-C4' energy: -34.025
flat angles C4'-P-C4' energy: -33.311
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -39.439
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: 4, replica: 3
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -496.263024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.263024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.733850 (E_RNA)
where:
Base-Base interactions energy: -347.385
where: short stacking energy: -142.216
Base-Backbone interact. energy: -1.452
local terms energy: -147.896397
where:
bonds (distance) C4'-P energy: -29.833
bonds (distance) P-C4' energy: -32.731
flat angles C4'-P-C4' energy: -27.341
flat angles P-C4'-P energy: -19.826
tors. eta vs tors. theta energy: -38.165
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: 5, replica: 10
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -495.812854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.812854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.496625 (E_RNA)
where:
Base-Base interactions energy: -346.497
where: short stacking energy: -135.893
Base-Backbone interact. energy: -1.480
local terms energy: -148.518944
where:
bonds (distance) C4'-P energy: -24.075
bonds (distance) P-C4' energy: -29.964
flat angles C4'-P-C4' energy: -34.890
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -35.764
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -474.562905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.562905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.729612 (E_RNA)
where:
Base-Base interactions energy: -333.406
where: short stacking energy: -133.881
Base-Backbone interact. energy: -0.748
local terms energy: -143.575465
where:
bonds (distance) C4'-P energy: -30.813
bonds (distance) P-C4' energy: -28.360
flat angles C4'-P-C4' energy: -28.345
flat angles P-C4'-P energy: -22.563
tors. eta vs tors. theta energy: -33.495
Dist. restrs. and SS energy: 3.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -494.226757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.226757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.660720 (E_RNA)
where:
Base-Base interactions energy: -345.492
where: short stacking energy: -132.342
Base-Backbone interact. energy: -0.726
local terms energy: -148.442865
where:
bonds (distance) C4'-P energy: -25.575
bonds (distance) P-C4' energy: -30.739
flat angles C4'-P-C4' energy: -29.283
flat angles P-C4'-P energy: -21.913
tors. eta vs tors. theta energy: -40.934
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: 8, replica: 7
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -466.123576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.123576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.226517 (E_RNA)
where:
Base-Base interactions energy: -322.968
where: short stacking energy: -113.740
Base-Backbone interact. energy: 0.179
local terms energy: -143.437643
where:
bonds (distance) C4'-P energy: -23.339
bonds (distance) P-C4' energy: -29.435
flat angles C4'-P-C4' energy: -35.458
flat angles P-C4'-P energy: -19.400
tors. eta vs tors. theta energy: -35.805
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -434.476314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.476314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.714482 (E_RNA)
where:
Base-Base interactions energy: -305.315
where: short stacking energy: -109.567
Base-Backbone interact. energy: 1.562
local terms energy: -130.961285
where:
bonds (distance) C4'-P energy: -28.384
bonds (distance) P-C4' energy: -27.584
flat angles C4'-P-C4' energy: -25.019
flat angles P-C4'-P energy: -22.486
tors. eta vs tors. theta energy: -27.488
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: 10, replica: 9
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -404.910980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.910980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.372582 (E_RNA)
where:
Base-Base interactions energy: -286.830
where: short stacking energy: -112.129
Base-Backbone interact. energy: -0.315
local terms energy: -118.227417
where:
bonds (distance) C4'-P energy: -24.241
bonds (distance) P-C4' energy: -23.057
flat angles C4'-P-C4' energy: -28.228
flat angles P-C4'-P energy: -17.201
tors. eta vs tors. theta energy: -25.500
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: 1, replica: 2
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -543.828552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.828552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.208353 (E_RNA)
where:
Base-Base interactions energy: -384.615
where: short stacking energy: -150.302
Base-Backbone interact. energy: 0.663
local terms energy: -160.255932
where:
bonds (distance) C4'-P energy: -37.096
bonds (distance) P-C4' energy: -24.311
flat angles C4'-P-C4' energy: -35.655
flat angles P-C4'-P energy: -20.531
tors. eta vs tors. theta energy: -42.664
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: 2, replica: 8
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -530.500196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.500196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.841669 (E_RNA)
where:
Base-Base interactions energy: -362.442
where: short stacking energy: -146.319
Base-Backbone interact. energy: -0.518
local terms energy: -167.881272
where:
bonds (distance) C4'-P energy: -30.491
bonds (distance) P-C4' energy: -36.007
flat angles C4'-P-C4' energy: -39.954
flat angles P-C4'-P energy: -20.381
tors. eta vs tors. theta energy: -41.048
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: 3, replica: 4
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -536.166619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.166619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.464557 (E_RNA)
where:
Base-Base interactions energy: -370.922
where: short stacking energy: -152.773
Base-Backbone interact. energy: -0.509
local terms energy: -165.034338
where:
bonds (distance) C4'-P energy: -31.388
bonds (distance) P-C4' energy: -32.381
flat angles C4'-P-C4' energy: -35.962
flat angles P-C4'-P energy: -21.649
tors. eta vs tors. theta energy: -43.653
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -521.890273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.890273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.227003 (E_RNA)
where:
Base-Base interactions energy: -361.655
where: short stacking energy: -155.963
Base-Backbone interact. energy: -0.677
local terms energy: -159.895666
where:
bonds (distance) C4'-P energy: -24.098
bonds (distance) P-C4' energy: -34.394
flat angles C4'-P-C4' energy: -34.111
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -47.055
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -483.521315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.521315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.736153 (E_RNA)
where:
Base-Base interactions energy: -345.613
where: short stacking energy: -138.156
Base-Backbone interact. energy: 1.508
local terms energy: -139.630871
where:
bonds (distance) C4'-P energy: -24.442
bonds (distance) P-C4' energy: -28.187
flat angles C4'-P-C4' energy: -32.898
flat angles P-C4'-P energy: -19.468
tors. eta vs tors. theta energy: -34.636
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -488.673938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.673938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.545299 (E_RNA)
where:
Base-Base interactions energy: -340.004
where: short stacking energy: -140.037
Base-Backbone interact. energy: 0.159
local terms energy: -149.700351
where:
bonds (distance) C4'-P energy: -28.490
bonds (distance) P-C4' energy: -28.613
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -24.634
tors. eta vs tors. theta energy: -35.813
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: 7, replica: 1
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -483.655723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.655723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.529953 (E_RNA)
where:
Base-Base interactions energy: -342.120
where: short stacking energy: -125.771
Base-Backbone interact. energy: -1.760
local terms energy: -141.650116
where:
bonds (distance) C4'-P energy: -27.406
bonds (distance) P-C4' energy: -29.462
flat angles C4'-P-C4' energy: -25.800
flat angles P-C4'-P energy: -18.947
tors. eta vs tors. theta energy: -40.035
Dist. restrs. and SS energy: 1.874 (S_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: 86
Temperature: 1.250000
Total energy: -454.795494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.795494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.109687 (E_RNA)
where:
Base-Base interactions energy: -311.444
where: short stacking energy: -132.112
Base-Backbone interact. energy: -1.627
local terms energy: -142.038068
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -27.638
flat angles C4'-P-C4' energy: -32.336
flat angles P-C4'-P energy: -14.322
tors. eta vs tors. theta energy: -39.215
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -433.551158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.551158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.769314 (E_RNA)
where:
Base-Base interactions energy: -299.316
where: short stacking energy: -116.756
Base-Backbone interact. energy: -0.483
local terms energy: -133.969791
where:
bonds (distance) C4'-P energy: -25.369
bonds (distance) P-C4' energy: -30.025
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -17.913
tors. eta vs tors. theta energy: -29.785
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -411.836526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.836526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.916680 (E_RNA)
where:
Base-Base interactions energy: -300.394
where: short stacking energy: -110.383
Base-Backbone interact. energy: -0.016
local terms energy: -111.506656
where:
bonds (distance) C4'-P energy: -24.628
bonds (distance) P-C4' energy: -24.594
flat angles C4'-P-C4' energy: -24.959
flat angles P-C4'-P energy: -12.822
tors. eta vs tors. theta energy: -24.504
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -537.260751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.260751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.842239 (E_RNA)
where:
Base-Base interactions energy: -373.207
where: short stacking energy: -152.359
Base-Backbone interact. energy: -0.507
local terms energy: -164.128587
where:
bonds (distance) C4'-P energy: -29.758
bonds (distance) P-C4' energy: -33.764
flat angles C4'-P-C4' energy: -36.437
flat angles P-C4'-P energy: -21.709
tors. eta vs tors. theta energy: -42.462
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -534.595921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.595921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.770301 (E_RNA)
where:
Base-Base interactions energy: -366.806
where: short stacking energy: -141.059
Base-Backbone interact. energy: -0.172
local terms energy: -167.792863
where:
bonds (distance) C4'-P energy: -30.132
bonds (distance) P-C4' energy: -35.612
flat angles C4'-P-C4' energy: -32.590
flat angles P-C4'-P energy: -27.977
tors. eta vs tors. theta energy: -41.482
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: 4
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -517.536069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.536069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.856113 (E_RNA)
where:
Base-Base interactions energy: -361.063
where: short stacking energy: -145.373
Base-Backbone interact. energy: -0.335
local terms energy: -156.457714
where:
bonds (distance) C4'-P energy: -35.636
bonds (distance) P-C4' energy: -31.509
flat angles C4'-P-C4' energy: -29.615
flat angles P-C4'-P energy: -20.120
tors. eta vs tors. theta energy: -39.578
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: 10
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -493.675741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.675741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.973749 (E_RNA)
where:
Base-Base interactions energy: -339.864
where: short stacking energy: -142.369
Base-Backbone interact. energy: -1.009
local terms energy: -153.100867
where:
bonds (distance) C4'-P energy: -22.633
bonds (distance) P-C4' energy: -30.326
flat angles C4'-P-C4' energy: -36.145
flat angles P-C4'-P energy: -26.561
tors. eta vs tors. theta energy: -37.435
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -486.273466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.273466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.561906 (E_RNA)
where:
Base-Base interactions energy: -344.558
where: short stacking energy: -138.842
Base-Backbone interact. energy: 0.762
local terms energy: -142.766088
where:
bonds (distance) C4'-P energy: -23.073
bonds (distance) P-C4' energy: -33.622
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -20.612
tors. eta vs tors. theta energy: -35.898
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -479.898146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.898146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.372562 (E_RNA)
where:
Base-Base interactions energy: -331.835
where: short stacking energy: -127.158
Base-Backbone interact. energy: -0.830
local terms energy: -147.707321
where:
bonds (distance) C4'-P energy: -34.166
bonds (distance) P-C4' energy: -32.569
flat angles C4'-P-C4' energy: -26.745
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -30.592
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -475.551106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.551106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.925343 (E_RNA)
where:
Base-Base interactions energy: -336.366
where: short stacking energy: -125.981
Base-Backbone interact. energy: -0.952
local terms energy: -138.606930
where:
bonds (distance) C4'-P energy: -24.561
bonds (distance) P-C4' energy: -24.856
flat angles C4'-P-C4' energy: -31.099
flat angles P-C4'-P energy: -18.153
tors. eta vs tors. theta energy: -39.938
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -436.753010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.753010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.104981 (E_RNA)
where:
Base-Base interactions energy: -301.656
where: short stacking energy: -108.982
Base-Backbone interact. energy: -0.390
local terms energy: -135.058818
where:
bonds (distance) C4'-P energy: -23.536
bonds (distance) P-C4' energy: -32.972
flat angles C4'-P-C4' energy: -33.658
flat angles P-C4'-P energy: -18.702
tors. eta vs tors. theta energy: -26.191
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: 7
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -444.528710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.528710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.614953 (E_RNA)
where:
Base-Base interactions energy: -299.830
where: short stacking energy: -110.686
Base-Backbone interact. energy: 0.908
local terms energy: -145.692783
where:
bonds (distance) C4'-P energy: -32.916
bonds (distance) P-C4' energy: -35.785
flat angles C4'-P-C4' energy: -32.204
flat angles P-C4'-P energy: -15.904
tors. eta vs tors. theta energy: -28.883
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: 10, replica: 5
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -419.140405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.140405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.007562 (E_RNA)
where:
Base-Base interactions energy: -296.739
where: short stacking energy: -104.109
Base-Backbone interact. energy: -1.503
local terms energy: -121.766323
where:
bonds (distance) C4'-P energy: -25.970
bonds (distance) P-C4' energy: -26.377
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -15.502
tors. eta vs tors. theta energy: -21.990
Dist. restrs. and SS energy: 0.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -541.963080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.963080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.948079 (E_RNA)
where:
Base-Base interactions energy: -369.754
where: short stacking energy: -146.810
Base-Backbone interact. energy: -0.769
local terms energy: -172.424834
where:
bonds (distance) C4'-P energy: -35.022
bonds (distance) P-C4' energy: -30.000
flat angles C4'-P-C4' energy: -36.202
flat angles P-C4'-P energy: -25.560
tors. eta vs tors. theta energy: -45.642
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: 2, replica: 8
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -543.044528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.044528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.354256 (E_RNA)
where:
Base-Base interactions energy: -379.099
where: short stacking energy: -154.505
Base-Backbone interact. energy: -0.933
local terms energy: -163.322425
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -32.949
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -27.547
tors. eta vs tors. theta energy: -40.574
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -526.031160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.031160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.835298 (E_RNA)
where:
Base-Base interactions energy: -365.652
where: short stacking energy: -156.578
Base-Backbone interact. energy: -1.122
local terms energy: -160.062009
where:
bonds (distance) C4'-P energy: -32.421
bonds (distance) P-C4' energy: -31.249
flat angles C4'-P-C4' energy: -35.019
flat angles P-C4'-P energy: -20.773
tors. eta vs tors. theta energy: -40.600
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: 4, replica: 10
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -491.502919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.502919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.868043 (E_RNA)
where:
Base-Base interactions energy: -345.601
where: short stacking energy: -142.058
Base-Backbone interact. energy: 0.483
local terms energy: -146.750968
where:
bonds (distance) C4'-P energy: -28.925
bonds (distance) P-C4' energy: -25.072
flat angles C4'-P-C4' energy: -35.740
flat angles P-C4'-P energy: -15.447
tors. eta vs tors. theta energy: -41.566
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: 5, replica: 6
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -487.733593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.733593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.157716 (E_RNA)
where:
Base-Base interactions energy: -336.174
where: short stacking energy: -139.515
Base-Backbone interact. energy: -0.057
local terms energy: -151.926949
where:
bonds (distance) C4'-P energy: -27.343
bonds (distance) P-C4' energy: -32.943
flat angles C4'-P-C4' energy: -37.326
flat angles P-C4'-P energy: -18.001
tors. eta vs tors. theta energy: -36.313
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: 88
Temperature: 1.150000
Total energy: -485.609146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.609146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.402408 (E_RNA)
where:
Base-Base interactions energy: -345.748
where: short stacking energy: -142.345
Base-Backbone interact. energy: -0.953
local terms energy: -139.701359
where:
bonds (distance) C4'-P energy: -25.019
bonds (distance) P-C4' energy: -32.380
flat angles C4'-P-C4' energy: -30.500
flat angles P-C4'-P energy: -12.065
tors. eta vs tors. theta energy: -39.738
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: 7, replica: 1
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -479.945219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.945219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.478208 (E_RNA)
where:
Base-Base interactions energy: -334.914
where: short stacking energy: -133.489
Base-Backbone interact. energy: -0.603
local terms energy: -144.961094
where:
bonds (distance) C4'-P energy: -28.042
bonds (distance) P-C4' energy: -26.440
flat angles C4'-P-C4' energy: -32.521
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -38.258
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -445.344780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.344780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.722754 (E_RNA)
where:
Base-Base interactions energy: -318.862
where: short stacking energy: -112.289
Base-Backbone interact. energy: 0.278
local terms energy: -127.138580
where:
bonds (distance) C4'-P energy: -20.992
bonds (distance) P-C4' energy: -27.541
flat angles C4'-P-C4' energy: -33.371
flat angles P-C4'-P energy: -17.512
tors. eta vs tors. theta energy: -27.722
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: 9, replica: 5
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -445.996250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.996250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.367148 (E_RNA)
where:
Base-Base interactions energy: -320.480
where: short stacking energy: -120.718
Base-Backbone interact. energy: -0.456
local terms energy: -125.431503
where:
bonds (distance) C4'-P energy: -29.638
bonds (distance) P-C4' energy: -27.157
flat angles C4'-P-C4' energy: -24.263
flat angles P-C4'-P energy: -7.784
tors. eta vs tors. theta energy: -36.589
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: 7
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -419.268925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.268925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.797204 (E_RNA)
where:
Base-Base interactions energy: -303.419
where: short stacking energy: -117.523
Base-Backbone interact. energy: -0.781
local terms energy: -115.596462
where:
bonds (distance) C4'-P energy: -20.864
bonds (distance) P-C4' energy: -24.929
flat angles C4'-P-C4' energy: -24.831
flat angles P-C4'-P energy: -19.766
tors. eta vs tors. theta energy: -25.207
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -552.346180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.346180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.740663 (E_RNA)
where:
Base-Base interactions energy: -373.390
where: short stacking energy: -153.513
Base-Backbone interact. energy: -0.199
local terms energy: -179.152512
where:
bonds (distance) C4'-P energy: -35.633
bonds (distance) P-C4' energy: -34.080
flat angles C4'-P-C4' energy: -41.073
flat angles P-C4'-P energy: -24.752
tors. eta vs tors. theta energy: -43.614
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: 8
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -550.566067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.566067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.136915 (E_RNA)
where:
Base-Base interactions energy: -377.143
where: short stacking energy: -154.262
Base-Backbone interact. energy: 0.093
local terms energy: -174.086610
where:
bonds (distance) C4'-P energy: -32.030
bonds (distance) P-C4' energy: -34.569
flat angles C4'-P-C4' energy: -36.722
flat angles P-C4'-P energy: -27.946
tors. eta vs tors. theta energy: -42.819
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: 3, replica: 4
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -517.263349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.263349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.498925 (E_RNA)
where:
Base-Base interactions energy: -358.971
where: short stacking energy: -146.290
Base-Backbone interact. energy: -0.683
local terms energy: -157.844749
where:
bonds (distance) C4'-P energy: -28.646
bonds (distance) P-C4' energy: -33.372
flat angles C4'-P-C4' energy: -35.509
flat angles P-C4'-P energy: -20.889
tors. eta vs tors. theta energy: -39.429
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -496.527525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.527525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.288497 (E_RNA)
where:
Base-Base interactions energy: -334.119
where: short stacking energy: -141.108
Base-Backbone interact. energy: -0.131
local terms energy: -163.038635
where:
bonds (distance) C4'-P energy: -30.324
bonds (distance) P-C4' energy: -35.023
flat angles C4'-P-C4' energy: -36.812
flat angles P-C4'-P energy: -23.906
tors. eta vs tors. theta energy: -36.973
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: 5, replica: 10
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -485.783587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.783587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.946563 (E_RNA)
where:
Base-Base interactions energy: -329.465
where: short stacking energy: -125.106
Base-Backbone interact. energy: -0.054
local terms energy: -157.427047
where:
bonds (distance) C4'-P energy: -33.320
bonds (distance) P-C4' energy: -33.027
flat angles C4'-P-C4' energy: -32.685
flat angles P-C4'-P energy: -22.181
tors. eta vs tors. theta energy: -36.215
Dist. restrs. and SS energy: 1.163 (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: 3
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -489.806261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.806261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.361224 (E_RNA)
where:
Base-Base interactions energy: -345.754
where: short stacking energy: -141.319
Base-Backbone interact. energy: -0.407
local terms energy: -144.200155
where:
bonds (distance) C4'-P energy: -19.331
bonds (distance) P-C4' energy: -32.420
flat angles C4'-P-C4' energy: -34.062
flat angles P-C4'-P energy: -15.783
tors. eta vs tors. theta energy: -42.604
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -486.163689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.163689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.954834 (E_RNA)
where:
Base-Base interactions energy: -340.118
where: short stacking energy: -120.213
Base-Backbone interact. energy: -0.733
local terms energy: -148.103764
where:
bonds (distance) C4'-P energy: -27.835
bonds (distance) P-C4' energy: -29.534
flat angles C4'-P-C4' energy: -29.911
flat angles P-C4'-P energy: -25.344
tors. eta vs tors. theta energy: -35.480
Dist. restrs. and SS energy: 2.791 (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: 89
Temperature: 1.250000
Total energy: -428.760174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.760174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.625399 (E_RNA)
where:
Base-Base interactions energy: -290.319
where: short stacking energy: -108.914
Base-Backbone interact. energy: -0.859
local terms energy: -138.447705
where:
bonds (distance) C4'-P energy: -34.099
bonds (distance) P-C4' energy: -26.207
flat angles C4'-P-C4' energy: -31.942
flat angles P-C4'-P energy: -17.474
tors. eta vs tors. theta energy: -28.726
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: 9, replica: 9
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -448.070272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.070272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.490268 (E_RNA)
where:
Base-Base interactions energy: -320.507
where: short stacking energy: -121.467
Base-Backbone interact. energy: 0.557
local terms energy: -128.541075
where:
bonds (distance) C4'-P energy: -24.991
bonds (distance) P-C4' energy: -26.550
flat angles C4'-P-C4' energy: -26.555
flat angles P-C4'-P energy: -18.376
tors. eta vs tors. theta energy: -32.069
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -408.704586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.704586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.419918 (E_RNA)
where:
Base-Base interactions energy: -302.984
where: short stacking energy: -115.004
Base-Backbone interact. energy: -1.337
local terms energy: -105.099428
where:
bonds (distance) C4'-P energy: -20.255
bonds (distance) P-C4' energy: -24.937
flat angles C4'-P-C4' energy: -23.569
flat angles P-C4'-P energy: -11.254
tors. eta vs tors. theta energy: -25.084
Dist. restrs. and SS energy: 0.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -553.823464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.823464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.969889 (E_RNA)
where:
Base-Base interactions energy: -376.678
where: short stacking energy: -155.434
Base-Backbone interact. energy: -0.700
local terms energy: -176.591733
where:
bonds (distance) C4'-P energy: -33.317
bonds (distance) P-C4' energy: -33.670
flat angles C4'-P-C4' energy: -39.152
flat angles P-C4'-P energy: -23.883
tors. eta vs tors. theta energy: -46.568
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: 8
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -535.189771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.189771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.657016 (E_RNA)
where:
Base-Base interactions energy: -377.946
where: short stacking energy: -157.518
Base-Backbone interact. energy: -0.477
local terms energy: -157.233945
where:
bonds (distance) C4'-P energy: -30.431
bonds (distance) P-C4' energy: -29.866
flat angles C4'-P-C4' energy: -36.050
flat angles P-C4'-P energy: -24.167
tors. eta vs tors. theta energy: -36.720
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: 4
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -524.426233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.426233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.526195 (E_RNA)
where:
Base-Base interactions energy: -357.412
where: short stacking energy: -141.562
Base-Backbone interact. energy: -0.191
local terms energy: -166.923856
where:
bonds (distance) C4'-P energy: -38.223
bonds (distance) P-C4' energy: -33.687
flat angles C4'-P-C4' energy: -36.633
flat angles P-C4'-P energy: -19.169
tors. eta vs tors. theta energy: -39.213
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -489.403537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.403537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.661369 (E_RNA)
where:
Base-Base interactions energy: -337.736
where: short stacking energy: -133.361
Base-Backbone interact. energy: -1.701
local terms energy: -150.223567
where:
bonds (distance) C4'-P energy: -25.373
bonds (distance) P-C4' energy: -33.241
flat angles C4'-P-C4' energy: -31.923
flat angles P-C4'-P energy: -25.716
tors. eta vs tors. theta energy: -33.971
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: 3
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -505.717528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.717528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.940255 (E_RNA)
where:
Base-Base interactions energy: -352.462
where: short stacking energy: -144.586
Base-Backbone interact. energy: -2.037
local terms energy: -151.441281
where:
bonds (distance) C4'-P energy: -25.897
bonds (distance) P-C4' energy: -26.446
flat angles C4'-P-C4' energy: -36.767
flat angles P-C4'-P energy: -26.075
tors. eta vs tors. theta energy: -36.256
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: 10
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -472.452563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.452563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.983428 (E_RNA)
where:
Base-Base interactions energy: -325.128
where: short stacking energy: -129.075
Base-Backbone interact. energy: -1.690
local terms energy: -146.165511
where:
bonds (distance) C4'-P energy: -26.580
bonds (distance) P-C4' energy: -30.836
flat angles C4'-P-C4' energy: -33.330
flat angles P-C4'-P energy: -19.878
tors. eta vs tors. theta energy: -35.541
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: 7, replica: 1
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -486.359569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.359569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.998231 (E_RNA)
where:
Base-Base interactions energy: -341.215
where: short stacking energy: -138.872
Base-Backbone interact. energy: 0.471
local terms energy: -146.254335
where:
bonds (distance) C4'-P energy: -27.548
bonds (distance) P-C4' energy: -24.417
flat angles C4'-P-C4' energy: -34.817
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -37.798
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -407.156133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.156133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.996350 (E_RNA)
where:
Base-Base interactions energy: -279.023
where: short stacking energy: -106.432
Base-Backbone interact. energy: -0.799
local terms energy: -131.174451
where:
bonds (distance) C4'-P energy: -30.754
bonds (distance) P-C4' energy: -31.836
flat angles C4'-P-C4' energy: -26.446
flat angles P-C4'-P energy: -17.338
tors. eta vs tors. theta energy: -24.801
Dist. restrs. and SS energy: 3.840 (S_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: -457.360750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.360750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.639876 (E_RNA)
where:
Base-Base interactions energy: -315.112
where: short stacking energy: -105.369
Base-Backbone interact. energy: -0.751
local terms energy: -141.776755
where:
bonds (distance) C4'-P energy: -21.143
bonds (distance) P-C4' energy: -35.626
flat angles C4'-P-C4' energy: -37.831
flat angles P-C4'-P energy: -14.546
tors. eta vs tors. theta energy: -32.631
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -438.081222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.081222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.161884 (E_RNA)
where:
Base-Base interactions energy: -303.596
where: short stacking energy: -121.789
Base-Backbone interact. energy: -0.600
local terms energy: -133.965732
where:
bonds (distance) C4'-P energy: -19.502
bonds (distance) P-C4' energy: -32.327
flat angles C4'-P-C4' energy: -32.171
flat angles P-C4'-P energy: -14.449
tors. eta vs tors. theta energy: -35.517
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -553.729863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.729863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.968216 (E_RNA)
where:
Base-Base interactions energy: -381.324
where: short stacking energy: -166.374
Base-Backbone interact. energy: -0.865
local terms energy: -171.779056
where:
bonds (distance) C4'-P energy: -29.874
bonds (distance) P-C4' energy: -35.594
flat angles C4'-P-C4' energy: -36.692
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -46.519
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: 2, replica: 4
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -532.056771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.056771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.062683 (E_RNA)
where:
Base-Base interactions energy: -372.180
where: short stacking energy: -155.345
Base-Backbone interact. energy: -0.001
local terms energy: -159.881550
where:
bonds (distance) C4'-P energy: -34.225
bonds (distance) P-C4' energy: -29.232
flat angles C4'-P-C4' energy: -35.992
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -37.893
Dist. restrs. and SS energy: 0.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -516.243734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.243734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.274599 (E_RNA)
where:
Base-Base interactions energy: -358.229
where: short stacking energy: -151.677
Base-Backbone interact. energy: -0.799
local terms energy: -157.246590
where:
bonds (distance) C4'-P energy: -29.140
bonds (distance) P-C4' energy: -26.393
flat angles C4'-P-C4' energy: -34.932
flat angles P-C4'-P energy: -23.458
tors. eta vs tors. theta energy: -43.324
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -508.762990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.762990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.205443 (E_RNA)
where:
Base-Base interactions energy: -350.862
where: short stacking energy: -151.865
Base-Backbone interact. energy: 2.963
local terms energy: -161.305931
where:
bonds (distance) C4'-P energy: -37.863
bonds (distance) P-C4' energy: -31.951
flat angles C4'-P-C4' energy: -27.871
flat angles P-C4'-P energy: -21.131
tors. eta vs tors. theta energy: -42.491
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: 5, replica: 6
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -489.348301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.348301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.328556 (E_RNA)
where:
Base-Base interactions energy: -328.582
where: short stacking energy: -132.133
Base-Backbone interact. energy: -0.173
local terms energy: -161.573005
where:
bonds (distance) C4'-P energy: -33.743
bonds (distance) P-C4' energy: -33.899
flat angles C4'-P-C4' energy: -35.906
flat angles P-C4'-P energy: -19.941
tors. eta vs tors. theta energy: -38.084
Dist. restrs. and SS energy: 0.980 (S_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: 91
Temperature: 1.150000
Total energy: -486.268372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.268372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.767438 (E_RNA)
where:
Base-Base interactions energy: -336.470
where: short stacking energy: -135.315
Base-Backbone interact. energy: -0.299
local terms energy: -149.999136
where:
bonds (distance) C4'-P energy: -33.261
bonds (distance) P-C4' energy: -29.518
flat angles C4'-P-C4' energy: -30.061
flat angles P-C4'-P energy: -17.991
tors. eta vs tors. theta energy: -39.168
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: 1
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -466.349780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.349780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.845742 (E_RNA)
where:
Base-Base interactions energy: -327.079
where: short stacking energy: -134.917
Base-Backbone interact. energy: -0.447
local terms energy: -139.319468
where:
bonds (distance) C4'-P energy: -23.994
bonds (distance) P-C4' energy: -26.944
flat angles C4'-P-C4' energy: -29.392
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: -39.882
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: 9
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -476.790767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.790767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.391775 (E_RNA)
where:
Base-Base interactions energy: -338.601
where: short stacking energy: -137.539
Base-Backbone interact. energy: 1.021
local terms energy: -139.812591
where:
bonds (distance) C4'-P energy: -23.862
bonds (distance) P-C4' energy: -29.100
flat angles C4'-P-C4' energy: -32.082
flat angles P-C4'-P energy: -14.649
tors. eta vs tors. theta energy: -40.120
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: 9, replica: 5
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -397.573841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.573841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.516905 (E_RNA)
where:
Base-Base interactions energy: -282.291
where: short stacking energy: -117.669
Base-Backbone interact. energy: -0.438
local terms energy: -118.787636
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -22.271
flat angles C4'-P-C4' energy: -24.408
flat angles P-C4'-P energy: -15.834
tors. eta vs tors. theta energy: -28.699
Dist. restrs. and SS energy: 3.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -442.025324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.025324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.389795 (E_RNA)
where:
Base-Base interactions energy: -308.169
where: short stacking energy: -117.038
Base-Backbone interact. energy: -1.767
local terms energy: -132.453554
where:
bonds (distance) C4'-P energy: -26.203
bonds (distance) P-C4' energy: -29.890
flat angles C4'-P-C4' energy: -29.266
flat angles P-C4'-P energy: -20.594
tors. eta vs tors. theta energy: -26.500
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -543.514929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.514929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.801423 (E_RNA)
where:
Base-Base interactions energy: -373.636
where: short stacking energy: -145.299
Base-Backbone interact. energy: -0.746
local terms energy: -169.419087
where:
bonds (distance) C4'-P energy: -34.721
bonds (distance) P-C4' energy: -35.104
flat angles C4'-P-C4' energy: -36.130
flat angles P-C4'-P energy: -21.022
tors. eta vs tors. theta energy: -42.443
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: 2, replica: 4
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -539.127457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.127457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.495399 (E_RNA)
where:
Base-Base interactions energy: -382.088
where: short stacking energy: -156.047
Base-Backbone interact. energy: -0.670
local terms energy: -156.737875
where:
bonds (distance) C4'-P energy: -34.606
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -33.582
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -41.106
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: 3, replica: 8
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -506.602241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.602241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.909471 (E_RNA)
where:
Base-Base interactions energy: -350.555
where: short stacking energy: -143.756
Base-Backbone interact. energy: -1.256
local terms energy: -155.098147
where:
bonds (distance) C4'-P energy: -33.119
bonds (distance) P-C4' energy: -35.195
flat angles C4'-P-C4' energy: -33.320
flat angles P-C4'-P energy: -17.681
tors. eta vs tors. theta energy: -35.783
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -505.227534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.227534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.674288 (E_RNA)
where:
Base-Base interactions energy: -351.535
where: short stacking energy: -144.507
Base-Backbone interact. energy: -0.330
local terms energy: -153.809853
where:
bonds (distance) C4'-P energy: -26.693
bonds (distance) P-C4' energy: -34.005
flat angles C4'-P-C4' energy: -35.860
flat angles P-C4'-P energy: -18.513
tors. eta vs tors. theta energy: -38.739
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -480.423977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.423977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.618282 (E_RNA)
where:
Base-Base interactions energy: -333.119
where: short stacking energy: -134.198
Base-Backbone interact. energy: 0.649
local terms energy: -148.147717
where:
bonds (distance) C4'-P energy: -36.144
bonds (distance) P-C4' energy: -25.244
flat angles C4'-P-C4' energy: -25.235
flat angles P-C4'-P energy: -28.793
tors. eta vs tors. theta energy: -32.731
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: 6
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -468.520624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.520624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.014246 (E_RNA)
where:
Base-Base interactions energy: -330.662
where: short stacking energy: -133.722
Base-Backbone interact. energy: -0.375
local terms energy: -137.977499
where:
bonds (distance) C4'-P energy: -26.609
bonds (distance) P-C4' energy: -28.946
flat angles C4'-P-C4' energy: -27.839
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -33.045
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: 7, replica: 9
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -461.377853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.377853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.651492 (E_RNA)
where:
Base-Base interactions energy: -321.412
where: short stacking energy: -125.007
Base-Backbone interact. energy: -0.416
local terms energy: -139.823942
where:
bonds (distance) C4'-P energy: -26.573
bonds (distance) P-C4' energy: -31.640
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -17.429
tors. eta vs tors. theta energy: -34.165
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: 1
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -469.423490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.423490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.897414 (E_RNA)
where:
Base-Base interactions energy: -320.790
where: short stacking energy: -124.834
Base-Backbone interact. energy: -0.021
local terms energy: -149.086382
where:
bonds (distance) C4'-P energy: -26.169
bonds (distance) P-C4' energy: -32.564
flat angles C4'-P-C4' energy: -32.393
flat angles P-C4'-P energy: -21.594
tors. eta vs tors. theta energy: -36.367
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -460.441330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.441330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.774706 (E_RNA)
where:
Base-Base interactions energy: -321.714
where: short stacking energy: -125.928
Base-Backbone interact. energy: -0.568
local terms energy: -138.492076
where:
bonds (distance) C4'-P energy: -34.296
bonds (distance) P-C4' energy: -24.510
flat angles C4'-P-C4' energy: -33.685
flat angles P-C4'-P energy: -18.482
tors. eta vs tors. theta energy: -27.519
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: 92
Temperature: 1.350000
Total energy: -386.226522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.226522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.540418 (E_RNA)
where:
Base-Base interactions energy: -276.842
where: short stacking energy: -114.695
Base-Backbone interact. energy: 0.289
local terms energy: -109.987443
where:
bonds (distance) C4'-P energy: -24.510
bonds (distance) P-C4' energy: -27.576
flat angles C4'-P-C4' energy: -24.400
flat angles P-C4'-P energy: -8.450
tors. eta vs tors. theta energy: -25.051
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: 1, replica: 2
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -548.017365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.017365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.213723 (E_RNA)
where:
Base-Base interactions energy: -366.685
where: short stacking energy: -146.878
Base-Backbone interact. energy: -1.065
local terms energy: -180.463149
where:
bonds (distance) C4'-P energy: -35.577
bonds (distance) P-C4' energy: -33.309
flat angles C4'-P-C4' energy: -42.398
flat angles P-C4'-P energy: -21.356
tors. eta vs tors. theta energy: -47.823
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -522.399168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.399168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.485745 (E_RNA)
where:
Base-Base interactions energy: -360.697
where: short stacking energy: -152.169
Base-Backbone interact. energy: 0.126
local terms energy: -161.914313
where:
bonds (distance) C4'-P energy: -33.902
bonds (distance) P-C4' energy: -34.799
flat angles C4'-P-C4' energy: -36.345
flat angles P-C4'-P energy: -17.278
tors. eta vs tors. theta energy: -39.591
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -513.116148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.116148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.227184 (E_RNA)
where:
Base-Base interactions energy: -368.346
where: short stacking energy: -156.134
Base-Backbone interact. energy: -1.621
local terms energy: -143.260043
where:
bonds (distance) C4'-P energy: -22.580
bonds (distance) P-C4' energy: -31.496
flat angles C4'-P-C4' energy: -31.964
flat angles P-C4'-P energy: -15.336
tors. eta vs tors. theta energy: -41.885
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -513.536482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.536482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.165806 (E_RNA)
where:
Base-Base interactions energy: -357.931
where: short stacking energy: -149.053
Base-Backbone interact. energy: -0.183
local terms energy: -156.051591
where:
bonds (distance) C4'-P energy: -29.759
bonds (distance) P-C4' energy: -24.044
flat angles C4'-P-C4' energy: -39.387
flat angles P-C4'-P energy: -19.462
tors. eta vs tors. theta energy: -43.400
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -483.951675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.951675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.145234 (E_RNA)
where:
Base-Base interactions energy: -336.298
where: short stacking energy: -127.899
Base-Backbone interact. energy: -0.231
local terms energy: -147.616262
where:
bonds (distance) C4'-P energy: -32.167
bonds (distance) P-C4' energy: -35.625
flat angles C4'-P-C4' energy: -29.164
flat angles P-C4'-P energy: -14.541
tors. eta vs tors. theta energy: -36.119
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: 6
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -451.233011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.233011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.195271 (E_RNA)
where:
Base-Base interactions energy: -317.071
where: short stacking energy: -120.733
Base-Backbone interact. energy: -0.793
local terms energy: -134.331722
where:
bonds (distance) C4'-P energy: -23.362
bonds (distance) P-C4' energy: -36.338
flat angles C4'-P-C4' energy: -33.723
flat angles P-C4'-P energy: -7.490
tors. eta vs tors. theta energy: -33.419
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -460.175116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.175116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.207818 (E_RNA)
where:
Base-Base interactions energy: -327.691
where: short stacking energy: -135.184
Base-Backbone interact. energy: -0.784
local terms energy: -131.733280
where:
bonds (distance) C4'-P energy: -28.970
bonds (distance) P-C4' energy: -28.625
flat angles C4'-P-C4' energy: -26.879
flat angles P-C4'-P energy: -8.454
tors. eta vs tors. theta energy: -38.805
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -478.673027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.673027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.674108 (E_RNA)
where:
Base-Base interactions energy: -327.366
where: short stacking energy: -136.721
Base-Backbone interact. energy: -0.178
local terms energy: -152.130202
where:
bonds (distance) C4'-P energy: -30.118
bonds (distance) P-C4' energy: -36.370
flat angles C4'-P-C4' energy: -23.885
flat angles P-C4'-P energy: -21.951
tors. eta vs tors. theta energy: -39.806
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: 9, replica: 7
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -433.806905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.806905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.061981 (E_RNA)
where:
Base-Base interactions energy: -290.311
where: short stacking energy: -115.090
Base-Backbone interact. energy: 5.793
local terms energy: -150.543189
where:
bonds (distance) C4'-P energy: -31.904
bonds (distance) P-C4' energy: -25.195
flat angles C4'-P-C4' energy: -37.080
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -34.751
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: 10, replica: 5
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -355.743024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.743024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.387445 (E_RNA)
where:
Base-Base interactions energy: -239.686
where: short stacking energy: -101.311
Base-Backbone interact. energy: -0.616
local terms energy: -123.086372
where:
bonds (distance) C4'-P energy: -25.316
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -23.959
flat angles P-C4'-P energy: -18.577
tors. eta vs tors. theta energy: -25.885
Dist. restrs. and SS energy: 7.644 (S_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: 94
Temperature: 0.900000
Total energy: -546.554459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.554459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.120716 (E_RNA)
where:
Base-Base interactions energy: -372.663
where: short stacking energy: -150.784
Base-Backbone interact. energy: -2.065
local terms energy: -172.391864
where:
bonds (distance) C4'-P energy: -32.245
bonds (distance) P-C4' energy: -32.193
flat angles C4'-P-C4' energy: -32.830
flat angles P-C4'-P energy: -30.464
tors. eta vs tors. theta energy: -44.659
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: 8
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -520.309615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.309615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.741038 (E_RNA)
where:
Base-Base interactions energy: -368.043
where: short stacking energy: -160.312
Base-Backbone interact. energy: -0.392
local terms energy: -152.306445
where:
bonds (distance) C4'-P energy: -29.923
bonds (distance) P-C4' energy: -27.713
flat angles C4'-P-C4' energy: -34.343
flat angles P-C4'-P energy: -19.333
tors. eta vs tors. theta energy: -40.994
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -520.783943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.783943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.578995 (E_RNA)
where:
Base-Base interactions energy: -359.342
where: short stacking energy: -150.676
Base-Backbone interact. energy: 2.350
local terms energy: -164.586797
where:
bonds (distance) C4'-P energy: -29.229
bonds (distance) P-C4' energy: -34.245
flat angles C4'-P-C4' energy: -35.331
flat angles P-C4'-P energy: -26.342
tors. eta vs tors. theta energy: -39.440
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: 4, replica: 4
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -519.422246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.422246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.970876 (E_RNA)
where:
Base-Base interactions energy: -357.979
where: short stacking energy: -160.189
Base-Backbone interact. energy: 3.731
local terms energy: -165.721921
where:
bonds (distance) C4'-P energy: -31.525
bonds (distance) P-C4' energy: -34.054
flat angles C4'-P-C4' energy: -32.502
flat angles P-C4'-P energy: -22.613
tors. eta vs tors. theta energy: -45.027
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -482.879662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.879662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.968059 (E_RNA)
where:
Base-Base interactions energy: -332.330
where: short stacking energy: -125.776
Base-Backbone interact. energy: -0.498
local terms energy: -150.140273
where:
bonds (distance) C4'-P energy: -26.040
bonds (distance) P-C4' energy: -33.801
flat angles C4'-P-C4' energy: -34.726
flat angles P-C4'-P energy: -21.017
tors. eta vs tors. theta energy: -34.556
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: 6
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -459.542359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.542359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.407035 (E_RNA)
where:
Base-Base interactions energy: -323.449
where: short stacking energy: -124.185
Base-Backbone interact. energy: -0.337
local terms energy: -136.620888
where:
bonds (distance) C4'-P energy: -21.848
bonds (distance) P-C4' energy: -31.832
flat angles C4'-P-C4' energy: -30.739
flat angles P-C4'-P energy: -20.702
tors. eta vs tors. theta energy: -31.500
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: 7, replica: 1
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -479.243470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.243470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.059376 (E_RNA)
where:
Base-Base interactions energy: -332.973
where: short stacking energy: -124.339
Base-Backbone interact. energy: -0.354
local terms energy: -146.732441
where:
bonds (distance) C4'-P energy: -32.550
bonds (distance) P-C4' energy: -28.364
flat angles C4'-P-C4' energy: -32.258
flat angles P-C4'-P energy: -17.419
tors. eta vs tors. theta energy: -36.141
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: 8, replica: 9
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -443.431421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.431421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.351998 (E_RNA)
where:
Base-Base interactions energy: -306.731
where: short stacking energy: -123.551
Base-Backbone interact. energy: -0.637
local terms energy: -136.984081
where:
bonds (distance) C4'-P energy: -27.569
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -29.329
flat angles P-C4'-P energy: -19.870
tors. eta vs tors. theta energy: -31.483
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -415.443202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.443202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.133940 (E_RNA)
where:
Base-Base interactions energy: -304.628
where: short stacking energy: -108.798
Base-Backbone interact. energy: -0.914
local terms energy: -110.592423
where:
bonds (distance) C4'-P energy: -16.208
bonds (distance) P-C4' energy: -30.482
flat angles C4'-P-C4' energy: -27.307
flat angles P-C4'-P energy: -8.337
tors. eta vs tors. theta energy: -28.259
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: 10, replica: 5
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -373.381345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.381345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.743115 (E_RNA)
where:
Base-Base interactions energy: -267.673
where: short stacking energy: -102.765
Base-Backbone interact. energy: 0.991
local terms energy: -108.060836
where:
bonds (distance) C4'-P energy: -33.802
bonds (distance) P-C4' energy: -23.536
flat angles C4'-P-C4' energy: -23.607
flat angles P-C4'-P energy: -7.574
tors. eta vs tors. theta energy: -19.541
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: 2
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -542.283292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.283292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.381448 (E_RNA)
where:
Base-Base interactions energy: -376.592
where: short stacking energy: -148.373
Base-Backbone interact. energy: -1.050
local terms energy: -165.739702
where:
bonds (distance) C4'-P energy: -26.433
bonds (distance) P-C4' energy: -30.776
flat angles C4'-P-C4' energy: -39.821
flat angles P-C4'-P energy: -23.499
tors. eta vs tors. theta energy: -45.212
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -509.272927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.272927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.548839 (E_RNA)
where:
Base-Base interactions energy: -344.783
where: short stacking energy: -135.804
Base-Backbone interact. energy: 1.994
local terms energy: -166.759323
where:
bonds (distance) C4'-P energy: -33.292
bonds (distance) P-C4' energy: -31.759
flat angles C4'-P-C4' energy: -36.878
flat angles P-C4'-P energy: -24.773
tors. eta vs tors. theta energy: -40.057
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: 3
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -526.769578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.769578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.028181 (E_RNA)
where:
Base-Base interactions energy: -351.218
where: short stacking energy: -146.149
Base-Backbone interact. energy: -0.446
local terms energy: -175.364713
where:
bonds (distance) C4'-P energy: -37.285
bonds (distance) P-C4' energy: -37.568
flat angles C4'-P-C4' energy: -35.119
flat angles P-C4'-P energy: -21.131
tors. eta vs tors. theta energy: -44.263
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: 4
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -510.436997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.436997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.863330 (E_RNA)
where:
Base-Base interactions energy: -369.434
where: short stacking energy: -142.783
Base-Backbone interact. energy: 1.891
local terms energy: -143.320252
where:
bonds (distance) C4'-P energy: -26.876
bonds (distance) P-C4' energy: -29.648
flat angles C4'-P-C4' energy: -30.174
flat angles P-C4'-P energy: -19.299
tors. eta vs tors. theta energy: -37.324
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: 5, replica: 10
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -503.230826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.230826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.406935 (E_RNA)
where:
Base-Base interactions energy: -347.839
where: short stacking energy: -137.642
Base-Backbone interact. energy: -1.134
local terms energy: -154.433620
where:
bonds (distance) C4'-P energy: -27.956
bonds (distance) P-C4' energy: -30.660
flat angles C4'-P-C4' energy: -36.041
flat angles P-C4'-P energy: -16.230
tors. eta vs tors. theta energy: -43.547
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: 1
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -476.187452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.187452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.898355 (E_RNA)
where:
Base-Base interactions energy: -329.925
where: short stacking energy: -134.908
Base-Backbone interact. energy: -0.222
local terms energy: -146.751257
where:
bonds (distance) C4'-P energy: -29.791
bonds (distance) P-C4' energy: -27.053
flat angles C4'-P-C4' energy: -30.494
flat angles P-C4'-P energy: -25.027
tors. eta vs tors. theta energy: -34.386
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: 7, replica: 6
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -453.639226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.639226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.072663 (E_RNA)
where:
Base-Base interactions energy: -316.357
where: short stacking energy: -129.553
Base-Backbone interact. energy: -2.452
local terms energy: -135.263997
where:
bonds (distance) C4'-P energy: -22.886
bonds (distance) P-C4' energy: -32.301
flat angles C4'-P-C4' energy: -29.648
flat angles P-C4'-P energy: -18.471
tors. eta vs tors. theta energy: -31.957
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: 8, replica: 7
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -453.571568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.571568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.753128 (E_RNA)
where:
Base-Base interactions energy: -325.417
where: short stacking energy: -126.316
Base-Backbone interact. energy: -0.561
local terms energy: -127.774597
where:
bonds (distance) C4'-P energy: -26.424
bonds (distance) P-C4' energy: -23.104
flat angles C4'-P-C4' energy: -33.173
flat angles P-C4'-P energy: -11.015
tors. eta vs tors. theta energy: -34.058
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: 9, replica: 9
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -425.682219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.682219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.856820 (E_RNA)
where:
Base-Base interactions energy: -291.933
where: short stacking energy: -106.964
Base-Backbone interact. energy: 1.350
local terms energy: -135.273939
where:
bonds (distance) C4'-P energy: -30.135
bonds (distance) P-C4' energy: -32.405
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -15.228
tors. eta vs tors. theta energy: -28.139
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: 10, replica: 5
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -366.949796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.949796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.152016 (E_RNA)
where:
Base-Base interactions energy: -245.259
where: short stacking energy: -99.904
Base-Backbone interact. energy: -0.219
local terms energy: -125.674432
where:
bonds (distance) C4'-P energy: -32.320
bonds (distance) P-C4' energy: -20.114
flat angles C4'-P-C4' energy: -29.453
flat angles P-C4'-P energy: -11.060
tors. eta vs tors. theta energy: -32.728
Dist. restrs. and SS energy: 4.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -541.888600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.888600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.155753 (E_RNA)
where:
Base-Base interactions energy: -377.882
where: short stacking energy: -148.722
Base-Backbone interact. energy: -0.434
local terms energy: -163.839537
where:
bonds (distance) C4'-P energy: -38.525
bonds (distance) P-C4' energy: -34.251
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -20.625
tors. eta vs tors. theta energy: -37.005
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -506.838041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.838041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.238498 (E_RNA)
where:
Base-Base interactions energy: -341.272
where: short stacking energy: -140.358
Base-Backbone interact. energy: -1.464
local terms energy: -164.502821
where:
bonds (distance) C4'-P energy: -32.889
bonds (distance) P-C4' energy: -35.341
flat angles C4'-P-C4' energy: -34.478
flat angles P-C4'-P energy: -23.779
tors. eta vs tors. theta energy: -38.016
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: 96
Temperature: 1.000000
Total energy: -536.868147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.868147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.130715 (E_RNA)
where:
Base-Base interactions energy: -385.576
where: short stacking energy: -160.178
Base-Backbone interact. energy: -0.282
local terms energy: -151.272839
where:
bonds (distance) C4'-P energy: -28.838
bonds (distance) P-C4' energy: -31.129
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -17.917
tors. eta vs tors. theta energy: -40.350
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: 4, replica: 4
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -518.631789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.631789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.052971 (E_RNA)
where:
Base-Base interactions energy: -368.089
where: short stacking energy: -144.252
Base-Backbone interact. energy: -1.028
local terms energy: -149.935383
where:
bonds (distance) C4'-P energy: -26.949
bonds (distance) P-C4' energy: -26.688
flat angles C4'-P-C4' energy: -30.896
flat angles P-C4'-P energy: -29.426
tors. eta vs tors. theta energy: -35.976
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -494.927982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.927982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.245067 (E_RNA)
where:
Base-Base interactions energy: -336.497
where: short stacking energy: -141.358
Base-Backbone interact. energy: -0.842
local terms energy: -157.906497
where:
bonds (distance) C4'-P energy: -34.968
bonds (distance) P-C4' energy: -26.141
flat angles C4'-P-C4' energy: -33.972
flat angles P-C4'-P energy: -21.233
tors. eta vs tors. theta energy: -41.591
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: 6, replica: 10
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -482.785373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.785373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.270546 (E_RNA)
where:
Base-Base interactions energy: -329.951
where: short stacking energy: -128.900
Base-Backbone interact. energy: -0.580
local terms energy: -152.739681
where:
bonds (distance) C4'-P energy: -31.318
bonds (distance) P-C4' energy: -33.298
flat angles C4'-P-C4' energy: -30.568
flat angles P-C4'-P energy: -19.200
tors. eta vs tors. theta energy: -38.355
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -466.602589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.602589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.580437 (E_RNA)
where:
Base-Base interactions energy: -314.093
where: short stacking energy: -130.848
Base-Backbone interact. energy: -0.369
local terms energy: -153.119232
where:
bonds (distance) C4'-P energy: -28.748
bonds (distance) P-C4' energy: -26.462
flat angles C4'-P-C4' energy: -39.176
flat angles P-C4'-P energy: -24.510
tors. eta vs tors. theta energy: -34.223
Dist. restrs. and SS energy: 0.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -448.101138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.101138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.317929 (E_RNA)
where:
Base-Base interactions energy: -322.003
where: short stacking energy: -123.076
Base-Backbone interact. energy: -0.812
local terms energy: -125.502311
where:
bonds (distance) C4'-P energy: -27.003
bonds (distance) P-C4' energy: -28.129
flat angles C4'-P-C4' energy: -27.485
flat angles P-C4'-P energy: -10.993
tors. eta vs tors. theta energy: -31.892
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -440.286077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.286077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.171055 (E_RNA)
where:
Base-Base interactions energy: -307.535
where: short stacking energy: -119.754
Base-Backbone interact. energy: 0.904
local terms energy: -134.539394
where:
bonds (distance) C4'-P energy: -24.910
bonds (distance) P-C4' energy: -29.574
flat angles C4'-P-C4' energy: -31.938
flat angles P-C4'-P energy: -14.337
tors. eta vs tors. theta energy: -33.781
Dist. restrs. and SS energy: 0.885 (S_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: -382.407378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.407378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.933357 (E_RNA)
where:
Base-Base interactions energy: -249.289
where: short stacking energy: -103.905
Base-Backbone interact. energy: -1.073
local terms energy: -134.571038
where:
bonds (distance) C4'-P energy: -29.552
bonds (distance) P-C4' energy: -33.030
flat angles C4'-P-C4' energy: -27.625
flat angles P-C4'-P energy: -9.045
tors. eta vs tors. theta energy: -35.319
Dist. restrs. and SS energy: 2.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -539.571324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.571324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.840098 (E_RNA)
where:
Base-Base interactions energy: -370.421
where: short stacking energy: -151.213
Base-Backbone interact. energy: -0.095
local terms energy: -169.324722
where:
bonds (distance) C4'-P energy: -36.308
bonds (distance) P-C4' energy: -35.348
flat angles C4'-P-C4' energy: -31.745
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -42.327
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -507.602668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.602668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.755975 (E_RNA)
where:
Base-Base interactions energy: -349.352
where: short stacking energy: -140.949
Base-Backbone interact. energy: -2.255
local terms energy: -156.148681
where:
bonds (distance) C4'-P energy: -35.958
bonds (distance) P-C4' energy: -32.157
flat angles C4'-P-C4' energy: -33.573
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -33.546
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: 3, replica: 3
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -527.639126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.639126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.376292 (E_RNA)
where:
Base-Base interactions energy: -380.868
where: short stacking energy: -145.458
Base-Backbone interact. energy: 0.844
local terms energy: -148.352173
where:
bonds (distance) C4'-P energy: -25.967
bonds (distance) P-C4' energy: -32.850
flat angles C4'-P-C4' energy: -31.146
flat angles P-C4'-P energy: -23.242
tors. eta vs tors. theta energy: -35.148
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: 4, replica: 1
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -503.512103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.512103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.967612 (E_RNA)
where:
Base-Base interactions energy: -347.178
where: short stacking energy: -130.674
Base-Backbone interact. energy: -0.921
local terms energy: -155.868041
where:
bonds (distance) C4'-P energy: -29.203
bonds (distance) P-C4' energy: -35.696
flat angles C4'-P-C4' energy: -30.508
flat angles P-C4'-P energy: -20.505
tors. eta vs tors. theta energy: -39.957
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: 5, replica: 4
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -508.240454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.240454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.617641 (E_RNA)
where:
Base-Base interactions energy: -351.714
where: short stacking energy: -150.193
Base-Backbone interact. energy: -0.403
local terms energy: -156.500322
where:
bonds (distance) C4'-P energy: -23.436
bonds (distance) P-C4' energy: -33.515
flat angles C4'-P-C4' energy: -37.732
flat angles P-C4'-P energy: -19.615
tors. eta vs tors. theta energy: -42.203
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: 6, replica: 10
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -490.786097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.786097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.425683 (E_RNA)
where:
Base-Base interactions energy: -349.419
where: short stacking energy: -144.737
Base-Backbone interact. energy: -0.182
local terms energy: -141.825016
where:
bonds (distance) C4'-P energy: -31.004
bonds (distance) P-C4' energy: -22.706
flat angles C4'-P-C4' energy: -25.920
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -39.625
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: 7, replica: 6
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -454.596787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.596787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.511198 (E_RNA)
where:
Base-Base interactions energy: -322.231
where: short stacking energy: -133.385
Base-Backbone interact. energy: -1.177
local terms energy: -132.103553
where:
bonds (distance) C4'-P energy: -27.741
bonds (distance) P-C4' energy: -28.756
flat angles C4'-P-C4' energy: -28.298
flat angles P-C4'-P energy: -14.929
tors. eta vs tors. theta energy: -32.379
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: 8, replica: 7
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -449.413239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.413239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.471087 (E_RNA)
where:
Base-Base interactions energy: -324.319
where: short stacking energy: -125.219
Base-Backbone interact. energy: 1.159
local terms energy: -127.310902
where:
bonds (distance) C4'-P energy: -28.013
bonds (distance) P-C4' energy: -31.802
flat angles C4'-P-C4' energy: -20.125
flat angles P-C4'-P energy: -12.298
tors. eta vs tors. theta energy: -35.073
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -414.132053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.132053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.195788 (E_RNA)
where:
Base-Base interactions energy: -280.777
where: short stacking energy: -111.856
Base-Backbone interact. energy: -0.612
local terms energy: -133.807045
where:
bonds (distance) C4'-P energy: -28.903
bonds (distance) P-C4' energy: -36.609
flat angles C4'-P-C4' energy: -30.190
flat angles P-C4'-P energy: -13.845
tors. eta vs tors. theta energy: -24.261
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -406.079222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.079222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.338397 (E_RNA)
where:
Base-Base interactions energy: -281.402
where: short stacking energy: -109.836
Base-Backbone interact. energy: -1.040
local terms energy: -123.895862
where:
bonds (distance) C4'-P energy: -35.726
bonds (distance) P-C4' energy: -18.983
flat angles C4'-P-C4' energy: -23.785
flat angles P-C4'-P energy: -24.356
tors. eta vs tors. theta energy: -21.046
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: 1, replica: 8
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -518.450713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.450713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.475797 (E_RNA)
where:
Base-Base interactions energy: -354.330
where: short stacking energy: -137.284
Base-Backbone interact. energy: -1.154
local terms energy: -162.992388
where:
bonds (distance) C4'-P energy: -34.642
bonds (distance) P-C4' energy: -37.100
flat angles C4'-P-C4' energy: -31.657
flat angles P-C4'-P energy: -22.817
tors. eta vs tors. theta energy: -36.776
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -521.510744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.510744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.735383 (E_RNA)
where:
Base-Base interactions energy: -355.544
where: short stacking energy: -142.304
Base-Backbone interact. energy: -0.446
local terms energy: -165.744559
where:
bonds (distance) C4'-P energy: -28.778
bonds (distance) P-C4' energy: -34.401
flat angles C4'-P-C4' energy: -39.157
flat angles P-C4'-P energy: -22.829
tors. eta vs tors. theta energy: -40.579
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: 1
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -504.210762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.210762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.526164 (E_RNA)
where:
Base-Base interactions energy: -354.107
where: short stacking energy: -139.398
Base-Backbone interact. energy: -1.939
local terms energy: -148.480197
where:
bonds (distance) C4'-P energy: -28.756
bonds (distance) P-C4' energy: -36.350
flat angles C4'-P-C4' energy: -34.221
flat angles P-C4'-P energy: -17.108
tors. eta vs tors. theta energy: -32.044
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: 3
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -509.246747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.246747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.990899 (E_RNA)
where:
Base-Base interactions energy: -363.155
where: short stacking energy: -133.301
Base-Backbone interact. energy: -1.053
local terms energy: -145.782518
where:
bonds (distance) C4'-P energy: -26.817
bonds (distance) P-C4' energy: -27.463
flat angles C4'-P-C4' energy: -37.780
flat angles P-C4'-P energy: -20.089
tors. eta vs tors. theta energy: -33.633
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: 5, replica: 10
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -503.978950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.978950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.036107 (E_RNA)
where:
Base-Base interactions energy: -362.499
where: short stacking energy: -141.057
Base-Backbone interact. energy: -0.670
local terms energy: -140.866374
where:
bonds (distance) C4'-P energy: -26.971
bonds (distance) P-C4' energy: -20.627
flat angles C4'-P-C4' energy: -32.803
flat angles P-C4'-P energy: -18.948
tors. eta vs tors. theta energy: -41.518
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: 4
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -479.118679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.118679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.040018 (E_RNA)
where:
Base-Base interactions energy: -335.024
where: short stacking energy: -133.640
Base-Backbone interact. energy: 0.539
local terms energy: -145.555145
where:
bonds (distance) C4'-P energy: -24.901
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -34.109
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -38.806
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -456.591638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.591638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.332693 (E_RNA)
where:
Base-Base interactions energy: -318.200
where: short stacking energy: -130.644
Base-Backbone interact. energy: 0.902
local terms energy: -140.035492
where:
bonds (distance) C4'-P energy: -33.699
bonds (distance) P-C4' energy: -29.614
flat angles C4'-P-C4' energy: -21.561
flat angles P-C4'-P energy: -20.901
tors. eta vs tors. theta energy: -34.260
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: 8, replica: 6
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -447.867927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.867927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.119493 (E_RNA)
where:
Base-Base interactions energy: -302.568
where: short stacking energy: -121.134
Base-Backbone interact. energy: 0.706
local terms energy: -146.257148
where:
bonds (distance) C4'-P energy: -24.517
bonds (distance) P-C4' energy: -32.597
flat angles C4'-P-C4' energy: -35.268
flat angles P-C4'-P energy: -17.180
tors. eta vs tors. theta energy: -36.696
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: 5
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -427.478930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.478930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.760017 (E_RNA)
where:
Base-Base interactions energy: -292.418
where: short stacking energy: -110.031
Base-Backbone interact. energy: -2.035
local terms energy: -133.306685
where:
bonds (distance) C4'-P energy: -30.420
bonds (distance) P-C4' energy: -26.758
flat angles C4'-P-C4' energy: -27.890
flat angles P-C4'-P energy: -14.504
tors. eta vs tors. theta energy: -33.735
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -413.119128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.119128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.588465 (E_RNA)
where:
Base-Base interactions energy: -294.975
where: short stacking energy: -102.282
Base-Backbone interact. energy: -0.006
local terms energy: -118.607283
where:
bonds (distance) C4'-P energy: -32.214
bonds (distance) P-C4' energy: -27.000
flat angles C4'-P-C4' energy: -24.206
flat angles P-C4'-P energy: -10.233
tors. eta vs tors. theta energy: -24.954
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -522.608341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.608341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.707894 (E_RNA)
where:
Base-Base interactions energy: -360.040
where: short stacking energy: -142.142
Base-Backbone interact. energy: -0.486
local terms energy: -162.181937
where:
bonds (distance) C4'-P energy: -32.985
bonds (distance) P-C4' energy: -30.774
flat angles C4'-P-C4' energy: -38.217
flat angles P-C4'-P energy: -23.650
tors. eta vs tors. theta energy: -36.555
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: 1
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -536.292047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.292047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.495003 (E_RNA)
where:
Base-Base interactions energy: -368.801
where: short stacking energy: -143.167
Base-Backbone interact. energy: -1.222
local terms energy: -166.472471
where:
bonds (distance) C4'-P energy: -33.823
bonds (distance) P-C4' energy: -29.969
flat angles C4'-P-C4' energy: -33.856
flat angles P-C4'-P energy: -25.880
tors. eta vs tors. theta energy: -42.945
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -510.537144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.537144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.945082 (E_RNA)
where:
Base-Base interactions energy: -345.222
where: short stacking energy: -132.275
Base-Backbone interact. energy: -0.913
local terms energy: -164.810806
where:
bonds (distance) C4'-P energy: -32.768
bonds (distance) P-C4' energy: -35.560
flat angles C4'-P-C4' energy: -33.296
flat angles P-C4'-P energy: -25.853
tors. eta vs tors. theta energy: -37.333
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -517.981106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.981106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.115223 (E_RNA)
where:
Base-Base interactions energy: -376.461
where: short stacking energy: -142.823
Base-Backbone interact. energy: -0.412
local terms energy: -141.242312
where:
bonds (distance) C4'-P energy: -28.992
bonds (distance) P-C4' energy: -28.544
flat angles C4'-P-C4' energy: -28.810
flat angles P-C4'-P energy: -16.773
tors. eta vs tors. theta energy: -38.123
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -496.295380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.295380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.590862 (E_RNA)
where:
Base-Base interactions energy: -341.096
where: short stacking energy: -127.761
Base-Backbone interact. energy: -0.555
local terms energy: -154.940432
where:
bonds (distance) C4'-P energy: -32.191
bonds (distance) P-C4' energy: -29.935
flat angles C4'-P-C4' energy: -28.556
flat angles P-C4'-P energy: -24.906
tors. eta vs tors. theta energy: -39.351
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: 99
Temperature: 1.150000
Total energy: -480.079071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.079071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.540374 (E_RNA)
where:
Base-Base interactions energy: -337.705
where: short stacking energy: -133.814
Base-Backbone interact. energy: 0.481
local terms energy: -143.315999
where:
bonds (distance) C4'-P energy: -30.493
bonds (distance) P-C4' energy: -25.086
flat angles C4'-P-C4' energy: -34.817
flat angles P-C4'-P energy: -16.928
tors. eta vs tors. theta energy: -35.992
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: 4
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -471.066149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.066149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.568860 (E_RNA)
where:
Base-Base interactions energy: -327.138
where: short stacking energy: -126.681
Base-Backbone interact. energy: -1.424
local terms energy: -143.007100
where:
bonds (distance) C4'-P energy: -29.976
bonds (distance) P-C4' energy: -26.243
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -23.964
tors. eta vs tors. theta energy: -31.625
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: 8, replica: 6
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -460.329686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.329686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.534185 (E_RNA)
where:
Base-Base interactions energy: -323.952
where: short stacking energy: -128.169
Base-Backbone interact. energy: 0.977
local terms energy: -137.559109
where:
bonds (distance) C4'-P energy: -33.423
bonds (distance) P-C4' energy: -27.438
flat angles C4'-P-C4' energy: -32.337
flat angles P-C4'-P energy: -11.902
tors. eta vs tors. theta energy: -32.459
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -435.532549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.532549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.921277 (E_RNA)
where:
Base-Base interactions energy: -318.411
where: short stacking energy: -126.119
Base-Backbone interact. energy: -0.535
local terms energy: -116.975361
where:
bonds (distance) C4'-P energy: -19.139
bonds (distance) P-C4' energy: -23.379
flat angles C4'-P-C4' energy: -27.684
flat angles P-C4'-P energy: -13.868
tors. eta vs tors. theta energy: -32.905
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: 9
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -430.352177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.352177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.212592 (E_RNA)
where:
Base-Base interactions energy: -309.087
where: short stacking energy: -121.481
Base-Backbone interact. energy: 3.968
local terms energy: -126.093203
where:
bonds (distance) C4'-P energy: -21.584
bonds (distance) P-C4' energy: -20.910
flat angles C4'-P-C4' energy: -30.753
flat angles P-C4'-P energy: -24.687
tors. eta vs tors. theta energy: -28.161
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: 1, replica: 1
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -538.749619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.749619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.343381 (E_RNA)
where:
Base-Base interactions energy: -377.266
where: short stacking energy: -139.102
Base-Backbone interact. energy: -0.381
local terms energy: -161.696377
where:
bonds (distance) C4'-P energy: -34.353
bonds (distance) P-C4' energy: -34.961
flat angles C4'-P-C4' energy: -31.637
flat angles P-C4'-P energy: -24.468
tors. eta vs tors. theta energy: -36.277
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: 100
Temperature: 0.950000
Total energy: -513.848187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.848187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.155783 (E_RNA)
where:
Base-Base interactions energy: -350.242
where: short stacking energy: -142.683
Base-Backbone interact. energy: -1.821
local terms energy: -162.092794
where:
bonds (distance) C4'-P energy: -31.792
bonds (distance) P-C4' energy: -35.289
flat angles C4'-P-C4' energy: -33.236
flat angles P-C4'-P energy: -24.885
tors. eta vs tors. theta energy: -36.891
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: 3, replica: 3
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -535.561756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.561756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.829483 (E_RNA)
where:
Base-Base interactions energy: -379.999
where: short stacking energy: -147.570
Base-Backbone interact. energy: -0.566
local terms energy: -155.264451
where:
bonds (distance) C4'-P energy: -29.155
bonds (distance) P-C4' energy: -26.866
flat angles C4'-P-C4' energy: -39.031
flat angles P-C4'-P energy: -19.364
tors. eta vs tors. theta energy: -40.848
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: 2
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -508.469025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.469025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.901446 (E_RNA)
where:
Base-Base interactions energy: -354.363
where: short stacking energy: -144.009
Base-Backbone interact. energy: -0.602
local terms energy: -153.935881
where:
bonds (distance) C4'-P energy: -29.400
bonds (distance) P-C4' energy: -30.445
flat angles C4'-P-C4' energy: -35.433
flat angles P-C4'-P energy: -20.020
tors. eta vs tors. theta energy: -38.637
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: 7
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -479.394982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.394982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.746229 (E_RNA)
where:
Base-Base interactions energy: -329.949
where: short stacking energy: -126.871
Base-Backbone interact. energy: -0.462
local terms energy: -149.334650
where:
bonds (distance) C4'-P energy: -37.888
bonds (distance) P-C4' energy: -33.153
flat angles C4'-P-C4' energy: -32.336
flat angles P-C4'-P energy: -14.409
tors. eta vs tors. theta energy: -31.548
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -495.341768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.341768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.542512 (E_RNA)
where:
Base-Base interactions energy: -341.671
where: short stacking energy: -135.474
Base-Backbone interact. energy: -0.475
local terms energy: -153.397255
where:
bonds (distance) C4'-P energy: -30.219
bonds (distance) P-C4' energy: -31.524
flat angles C4'-P-C4' energy: -34.728
flat angles P-C4'-P energy: -19.377
tors. eta vs tors. theta energy: -37.549
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -454.829043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.829043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.169391 (E_RNA)
where:
Base-Base interactions energy: -316.566
where: short stacking energy: -130.434
Base-Backbone interact. energy: -0.102
local terms energy: -138.501830
where:
bonds (distance) C4'-P energy: -25.252
bonds (distance) P-C4' energy: -30.484
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -14.404
tors. eta vs tors. theta energy: -37.919
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: 4
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -460.858259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.858259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.449116 (E_RNA)
where:
Base-Base interactions energy: -327.233
where: short stacking energy: -134.680
Base-Backbone interact. energy: 1.621
local terms energy: -135.837372
where:
bonds (distance) C4'-P energy: -22.135
bonds (distance) P-C4' energy: -25.728
flat angles C4'-P-C4' energy: -31.130
flat angles P-C4'-P energy: -22.306
tors. eta vs tors. theta energy: -34.539
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -451.470504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.470504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.112151 (E_RNA)
where:
Base-Base interactions energy: -305.347
where: short stacking energy: -124.539
Base-Backbone interact. energy: 0.446
local terms energy: -147.211251
where:
bonds (distance) C4'-P energy: -31.454
bonds (distance) P-C4' energy: -27.948
flat angles C4'-P-C4' energy: -29.530
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -36.466
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -411.990726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.990726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.017609 (E_RNA)
where:
Base-Base interactions energy: -290.132
where: short stacking energy: -105.590
Base-Backbone interact. energy: -0.317
local terms energy: -122.569138
where:
bonds (distance) C4'-P energy: -30.224
bonds (distance) P-C4' energy: -21.854
flat angles C4'-P-C4' energy: -33.566
flat angles P-C4'-P energy: -12.445
tors. eta vs tors. theta energy: -24.480
Dist. restrs. and SS energy: 1.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -558.141189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.141189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.295465 (E_RNA)
where:
Base-Base interactions energy: -388.376
where: short stacking energy: -148.604
Base-Backbone interact. energy: 0.735
local terms energy: -170.654061
where:
bonds (distance) C4'-P energy: -33.136
bonds (distance) P-C4' energy: -32.727
flat angles C4'-P-C4' energy: -37.936
flat angles P-C4'-P energy: -27.946
tors. eta vs tors. theta energy: -38.908
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: 2, replica: 3
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -532.903271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.903271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.228914 (E_RNA)
where:
Base-Base interactions energy: -359.105
where: short stacking energy: -143.796
Base-Backbone interact. energy: -0.118
local terms energy: -174.005883
where:
bonds (distance) C4'-P energy: -33.180
bonds (distance) P-C4' energy: -34.174
flat angles C4'-P-C4' energy: -35.978
flat angles P-C4'-P energy: -24.580
tors. eta vs tors. theta energy: -46.094
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: 8
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -502.667617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.667617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.782367 (E_RNA)
where:
Base-Base interactions energy: -345.157
where: short stacking energy: -144.351
Base-Backbone interact. energy: -0.558
local terms energy: -157.067406
where:
bonds (distance) C4'-P energy: -27.206
bonds (distance) P-C4' energy: -32.298
flat angles C4'-P-C4' energy: -37.088
flat angles P-C4'-P energy: -23.807
tors. eta vs tors. theta energy: -36.668
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -512.966591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.966591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.460070 (E_RNA)
where:
Base-Base interactions energy: -362.281
where: short stacking energy: -147.117
Base-Backbone interact. energy: 0.216
local terms energy: -151.395967
where:
bonds (distance) C4'-P energy: -29.991
bonds (distance) P-C4' energy: -22.580
flat angles C4'-P-C4' energy: -34.089
flat angles P-C4'-P energy: -23.568
tors. eta vs tors. theta energy: -41.168
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -485.739853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.739853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.061852 (E_RNA)
where:
Base-Base interactions energy: -343.637
where: short stacking energy: -130.138
Base-Backbone interact. energy: -1.104
local terms energy: -141.320393
where:
bonds (distance) C4'-P energy: -28.264
bonds (distance) P-C4' energy: -28.877
flat angles C4'-P-C4' energy: -28.611
flat angles P-C4'-P energy: -18.368
tors. eta vs tors. theta energy: -37.201
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -477.261464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.261464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.974340 (E_RNA)
where:
Base-Base interactions energy: -329.907
where: short stacking energy: -129.806
Base-Backbone interact. energy: -0.076
local terms energy: -147.990835
where:
bonds (distance) C4'-P energy: -30.812
bonds (distance) P-C4' energy: -29.138
flat angles C4'-P-C4' energy: -31.212
flat angles P-C4'-P energy: -18.353
tors. eta vs tors. theta energy: -38.475
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: 10
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -472.472276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.472276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.860381 (E_RNA)
where:
Base-Base interactions energy: -327.947
where: short stacking energy: -132.488
Base-Backbone interact. energy: -1.182
local terms energy: -143.731369
where:
bonds (distance) C4'-P energy: -27.507
bonds (distance) P-C4' energy: -33.275
flat angles C4'-P-C4' energy: -32.519
flat angles P-C4'-P energy: -11.565
tors. eta vs tors. theta energy: -38.865
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -459.535990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.535990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.033161 (E_RNA)
where:
Base-Base interactions energy: -310.546
where: short stacking energy: -124.886
Base-Backbone interact. energy: -1.458
local terms energy: -148.028705
where:
bonds (distance) C4'-P energy: -33.562
bonds (distance) P-C4' energy: -27.174
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -19.977
tors. eta vs tors. theta energy: -37.014
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: 4
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -447.914967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.914967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.330691 (E_RNA)
where:
Base-Base interactions energy: -316.806
where: short stacking energy: -126.270
Base-Backbone interact. energy: 2.088
local terms energy: -134.612387
where:
bonds (distance) C4'-P energy: -28.142
bonds (distance) P-C4' energy: -29.637
flat angles C4'-P-C4' energy: -31.242
flat angles P-C4'-P energy: -10.362
tors. eta vs tors. theta energy: -35.229
Dist. restrs. and SS energy: 1.416 (S_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: -414.533946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.533946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.388295 (E_RNA)
where:
Base-Base interactions energy: -292.707
where: short stacking energy: -104.541
Base-Backbone interact. energy: 0.083
local terms energy: -125.764296
where:
bonds (distance) C4'-P energy: -28.818
bonds (distance) P-C4' energy: -30.344
flat angles C4'-P-C4' energy: -21.311
flat angles P-C4'-P energy: -18.441
tors. eta vs tors. theta energy: -26.850
Dist. restrs. and SS energy: 3.854 (S_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: 102
Temperature: 0.900000
Total energy: -537.706935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.706935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.066455 (E_RNA)
where:
Base-Base interactions energy: -370.521
where: short stacking energy: -158.174
Base-Backbone interact. energy: -0.414
local terms energy: -167.131551
where:
bonds (distance) C4'-P energy: -32.351
bonds (distance) P-C4' energy: -34.359
flat angles C4'-P-C4' energy: -39.779
flat angles P-C4'-P energy: -16.690
tors. eta vs tors. theta energy: -43.953
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: 2, replica: 1
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -532.626970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.626970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.310852 (E_RNA)
where:
Base-Base interactions energy: -369.160
where: short stacking energy: -153.539
Base-Backbone interact. energy: -0.256
local terms energy: -163.895411
where:
bonds (distance) C4'-P energy: -31.350
bonds (distance) P-C4' energy: -32.746
flat angles C4'-P-C4' energy: -38.866
flat angles P-C4'-P energy: -18.485
tors. eta vs tors. theta energy: -42.448
Dist. restrs. and SS energy: 0.684 (S_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: 102
Temperature: 1.000000
Total energy: -526.128008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.128008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.467957 (E_RNA)
where:
Base-Base interactions energy: -363.139
where: short stacking energy: -142.557
Base-Backbone interact. energy: -0.876
local terms energy: -162.452853
where:
bonds (distance) C4'-P energy: -33.826
bonds (distance) P-C4' energy: -35.199
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -19.583
tors. eta vs tors. theta energy: -43.756
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -494.579674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.579674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.802588 (E_RNA)
where:
Base-Base interactions energy: -340.156
where: short stacking energy: -143.828
Base-Backbone interact. energy: -1.061
local terms energy: -153.585493
where:
bonds (distance) C4'-P energy: -31.605
bonds (distance) P-C4' energy: -32.803
flat angles C4'-P-C4' energy: -32.455
flat angles P-C4'-P energy: -19.710
tors. eta vs tors. theta energy: -37.012
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -486.725537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.725537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.081034 (E_RNA)
where:
Base-Base interactions energy: -333.595
where: short stacking energy: -131.854
Base-Backbone interact. energy: -2.040
local terms energy: -151.446085
where:
bonds (distance) C4'-P energy: -29.628
bonds (distance) P-C4' energy: -31.007
flat angles C4'-P-C4' energy: -30.498
flat angles P-C4'-P energy: -22.391
tors. eta vs tors. theta energy: -37.921
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: 7
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -479.395598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.395598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.562173 (E_RNA)
where:
Base-Base interactions energy: -334.889
where: short stacking energy: -128.105
Base-Backbone interact. energy: 1.465
local terms energy: -146.138428
where:
bonds (distance) C4'-P energy: -22.673
bonds (distance) P-C4' energy: -34.673
flat angles C4'-P-C4' energy: -35.387
flat angles P-C4'-P energy: -19.354
tors. eta vs tors. theta energy: -34.051
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -484.866447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.866447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.600771 (E_RNA)
where:
Base-Base interactions energy: -341.371
where: short stacking energy: -135.418
Base-Backbone interact. energy: -1.180
local terms energy: -143.049871
where:
bonds (distance) C4'-P energy: -32.342
bonds (distance) P-C4' energy: -22.124
flat angles C4'-P-C4' energy: -30.880
flat angles P-C4'-P energy: -25.300
tors. eta vs tors. theta energy: -32.403
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: 8, replica: 10
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -469.237616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.237616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.744487 (E_RNA)
where:
Base-Base interactions energy: -327.659
where: short stacking energy: -122.211
Base-Backbone interact. energy: -1.677
local terms energy: -140.407811
where:
bonds (distance) C4'-P energy: -26.707
bonds (distance) P-C4' energy: -30.422
flat angles C4'-P-C4' energy: -28.167
flat angles P-C4'-P energy: -20.647
tors. eta vs tors. theta energy: -34.465
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -432.758775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.758775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.107503 (E_RNA)
where:
Base-Base interactions energy: -311.082
where: short stacking energy: -113.262
Base-Backbone interact. energy: -1.006
local terms energy: -121.020008
where:
bonds (distance) C4'-P energy: -23.265
bonds (distance) P-C4' energy: -22.885
flat angles C4'-P-C4' energy: -24.781
flat angles P-C4'-P energy: -17.656
tors. eta vs tors. theta energy: -32.433
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: 5
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -409.293478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.293478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.476093 (E_RNA)
where:
Base-Base interactions energy: -283.703
where: short stacking energy: -101.192
Base-Backbone interact. energy: -1.062
local terms energy: -128.710928
where:
bonds (distance) C4'-P energy: -29.539
bonds (distance) P-C4' energy: -30.214
flat angles C4'-P-C4' energy: -25.055
flat angles P-C4'-P energy: -15.982
tors. eta vs tors. theta energy: -27.921
Dist. restrs. and SS energy: 4.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -530.506333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.506333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.535927 (E_RNA)
where:
Base-Base interactions energy: -369.074
where: short stacking energy: -150.796
Base-Backbone interact. energy: -1.478
local terms energy: -160.983117
where:
bonds (distance) C4'-P energy: -26.989
bonds (distance) P-C4' energy: -34.698
flat angles C4'-P-C4' energy: -33.782
flat angles P-C4'-P energy: -25.407
tors. eta vs tors. theta energy: -40.107
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: 2, replica: 2
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -517.099925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.099925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.558226 (E_RNA)
where:
Base-Base interactions energy: -355.315
where: short stacking energy: -141.551
Base-Backbone interact. energy: -0.666
local terms energy: -161.577207
where:
bonds (distance) C4'-P energy: -32.795
bonds (distance) P-C4' energy: -31.383
flat angles C4'-P-C4' energy: -32.891
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -41.208
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: 3, replica: 1
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -524.237351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.237351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.221072 (E_RNA)
where:
Base-Base interactions energy: -380.546
where: short stacking energy: -154.961
Base-Backbone interact. energy: -1.016
local terms energy: -143.659249
where:
bonds (distance) C4'-P energy: -26.778
bonds (distance) P-C4' energy: -27.962
flat angles C4'-P-C4' energy: -34.839
flat angles P-C4'-P energy: -13.714
tors. eta vs tors. theta energy: -40.366
Dist. restrs. and SS energy: 0.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -497.292031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.292031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.615945 (E_RNA)
where:
Base-Base interactions energy: -347.153
where: short stacking energy: -149.224
Base-Backbone interact. energy: -2.469
local terms energy: -147.993291
where:
bonds (distance) C4'-P energy: -32.141
bonds (distance) P-C4' energy: -28.661
flat angles C4'-P-C4' energy: -34.235
flat angles P-C4'-P energy: -14.355
tors. eta vs tors. theta energy: -38.602
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: 5, replica: 6
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -495.014096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.014096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.572533 (E_RNA)
where:
Base-Base interactions energy: -339.999
where: short stacking energy: -147.102
Base-Backbone interact. energy: 1.632
local terms energy: -157.205803
where:
bonds (distance) C4'-P energy: -27.971
bonds (distance) P-C4' energy: -32.694
flat angles C4'-P-C4' energy: -31.952
flat angles P-C4'-P energy: -23.104
tors. eta vs tors. theta energy: -41.484
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: 6, replica: 9
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -507.472974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.472974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.941971 (E_RNA)
where:
Base-Base interactions energy: -353.962
where: short stacking energy: -150.484
Base-Backbone interact. energy: -0.459
local terms energy: -153.521567
where:
bonds (distance) C4'-P energy: -28.257
bonds (distance) P-C4' energy: -25.771
flat angles C4'-P-C4' energy: -35.472
flat angles P-C4'-P energy: -22.017
tors. eta vs tors. theta energy: -42.004
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: 7
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -462.625416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.625416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.837996 (E_RNA)
where:
Base-Base interactions energy: -326.539
where: short stacking energy: -134.977
Base-Backbone interact. energy: -0.393
local terms energy: -135.905730
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -28.660
flat angles C4'-P-C4' energy: -28.208
flat angles P-C4'-P energy: -19.416
tors. eta vs tors. theta energy: -32.596
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: 103
Temperature: 1.250000
Total energy: -452.862879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.862879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.505734 (E_RNA)
where:
Base-Base interactions energy: -320.335
where: short stacking energy: -123.556
Base-Backbone interact. energy: -0.769
local terms energy: -132.402446
where:
bonds (distance) C4'-P energy: -25.225
bonds (distance) P-C4' energy: -19.188
flat angles C4'-P-C4' energy: -34.331
flat angles P-C4'-P energy: -20.329
tors. eta vs tors. theta energy: -33.330
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: 9, replica: 4
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -433.362305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.362305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.569503 (E_RNA)
where:
Base-Base interactions energy: -310.719
where: short stacking energy: -120.850
Base-Backbone interact. energy: 1.176
local terms energy: -125.027048
where:
bonds (distance) C4'-P energy: -22.401
bonds (distance) P-C4' energy: -28.068
flat angles C4'-P-C4' energy: -24.945
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -31.666
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: 10, replica: 5
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -405.458261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.458261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.151716 (E_RNA)
where:
Base-Base interactions energy: -287.190
where: short stacking energy: -109.433
Base-Backbone interact. energy: -1.303
local terms energy: -121.659456
where:
bonds (distance) C4'-P energy: -25.685
bonds (distance) P-C4' energy: -28.753
flat angles C4'-P-C4' energy: -24.719
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -21.257
Dist. restrs. and SS energy: 4.693 (S_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: 104
Temperature: 0.900000
Total energy: -537.761887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.761887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.117400 (E_RNA)
where:
Base-Base interactions energy: -372.405
where: short stacking energy: -154.215
Base-Backbone interact. energy: -1.426
local terms energy: -164.286617
where:
bonds (distance) C4'-P energy: -32.013
bonds (distance) P-C4' energy: -34.809
flat angles C4'-P-C4' energy: -35.327
flat angles P-C4'-P energy: -21.856
tors. eta vs tors. theta energy: -40.281
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -533.067125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.067125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.311079 (E_RNA)
where:
Base-Base interactions energy: -369.554
where: short stacking energy: -147.929
Base-Backbone interact. energy: 0.740
local terms energy: -164.497860
where:
bonds (distance) C4'-P energy: -30.395
bonds (distance) P-C4' energy: -32.535
flat angles C4'-P-C4' energy: -37.340
flat angles P-C4'-P energy: -24.985
tors. eta vs tors. theta energy: -39.243
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: 3, replica: 1
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -507.416228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.416228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.689461 (E_RNA)
where:
Base-Base interactions energy: -352.013
where: short stacking energy: -142.662
Base-Backbone interact. energy: -1.327
local terms energy: -154.349338
where:
bonds (distance) C4'-P energy: -29.686
bonds (distance) P-C4' energy: -29.722
flat angles C4'-P-C4' energy: -30.923
flat angles P-C4'-P energy: -27.150
tors. eta vs tors. theta energy: -36.869
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: 104
Temperature: 1.050000
Total energy: -491.877663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.877663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.798445 (E_RNA)
where:
Base-Base interactions energy: -345.063
where: short stacking energy: -139.251
Base-Backbone interact. energy: -0.732
local terms energy: -147.003478
where:
bonds (distance) C4'-P energy: -27.074
bonds (distance) P-C4' energy: -31.989
flat angles C4'-P-C4' energy: -30.213
flat angles P-C4'-P energy: -20.302
tors. eta vs tors. theta energy: -37.426
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -506.617534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.617534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.678423 (E_RNA)
where:
Base-Base interactions energy: -345.659
where: short stacking energy: -150.017
Base-Backbone interact. energy: -0.297
local terms energy: -160.721878
where:
bonds (distance) C4'-P energy: -33.781
bonds (distance) P-C4' energy: -31.460
flat angles C4'-P-C4' energy: -38.284
flat angles P-C4'-P energy: -16.612
tors. eta vs tors. theta energy: -40.585
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: 6
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -488.268701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.268701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.202667 (E_RNA)
where:
Base-Base interactions energy: -342.216
where: short stacking energy: -136.038
Base-Backbone interact. energy: -0.532
local terms energy: -146.454284
where:
bonds (distance) C4'-P energy: -26.468
bonds (distance) P-C4' energy: -30.614
flat angles C4'-P-C4' energy: -33.694
flat angles P-C4'-P energy: -20.111
tors. eta vs tors. theta energy: -35.567
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: 7, replica: 10
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -467.249746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.249746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.874248 (E_RNA)
where:
Base-Base interactions energy: -331.381
where: short stacking energy: -125.679
Base-Backbone interact. energy: 1.697
local terms energy: -138.190333
where:
bonds (distance) C4'-P energy: -25.612
bonds (distance) P-C4' energy: -38.641
flat angles C4'-P-C4' energy: -26.284
flat angles P-C4'-P energy: -18.693
tors. eta vs tors. theta energy: -28.961
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -447.535652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.535652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.674771 (E_RNA)
where:
Base-Base interactions energy: -321.383
where: short stacking energy: -126.735
Base-Backbone interact. energy: 0.209
local terms energy: -126.501594
where:
bonds (distance) C4'-P energy: -23.283
bonds (distance) P-C4' energy: -29.009
flat angles C4'-P-C4' energy: -19.895
flat angles P-C4'-P energy: -21.768
tors. eta vs tors. theta energy: -32.547
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -426.904677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.904677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.078294 (E_RNA)
where:
Base-Base interactions energy: -296.821
where: short stacking energy: -108.850
Base-Backbone interact. energy: 1.351
local terms energy: -135.608238
where:
bonds (distance) C4'-P energy: -26.652
bonds (distance) P-C4' energy: -30.693
flat angles C4'-P-C4' energy: -34.473
flat angles P-C4'-P energy: -18.172
tors. eta vs tors. theta energy: -25.619
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: 10, replica: 5
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -391.452848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.452848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.978978 (E_RNA)
where:
Base-Base interactions energy: -273.687
where: short stacking energy: -96.124
Base-Backbone interact. energy: -0.216
local terms energy: -120.076116
where:
bonds (distance) C4'-P energy: -21.582
bonds (distance) P-C4' energy: -28.367
flat angles C4'-P-C4' energy: -32.046
flat angles P-C4'-P energy: -14.669
tors. eta vs tors. theta energy: -23.413
Dist. restrs. and SS energy: 2.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -533.967980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.967980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.332353 (E_RNA)
where:
Base-Base interactions energy: -366.489
where: short stacking energy: -152.194
Base-Backbone interact. energy: -0.538
local terms energy: -167.305436
where:
bonds (distance) C4'-P energy: -36.241
bonds (distance) P-C4' energy: -28.374
flat angles C4'-P-C4' energy: -37.366
flat angles P-C4'-P energy: -22.607
tors. eta vs tors. theta energy: -42.717
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: 2, replica: 3
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -548.233864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.233864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.474397 (E_RNA)
where:
Base-Base interactions energy: -385.692
where: short stacking energy: -154.383
Base-Backbone interact. energy: -0.816
local terms energy: -161.966939
where:
bonds (distance) C4'-P energy: -36.842
bonds (distance) P-C4' energy: -34.281
flat angles C4'-P-C4' energy: -32.492
flat angles P-C4'-P energy: -19.579
tors. eta vs tors. theta energy: -38.773
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: 1
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -519.801169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.801169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.007824 (E_RNA)
where:
Base-Base interactions energy: -367.858
where: short stacking energy: -136.461
Base-Backbone interact. energy: -0.869
local terms energy: -151.280375
where:
bonds (distance) C4'-P energy: -32.349
bonds (distance) P-C4' energy: -25.052
flat angles C4'-P-C4' energy: -33.854
flat angles P-C4'-P energy: -18.726
tors. eta vs tors. theta energy: -41.299
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -505.294983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.294983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.374844 (E_RNA)
where:
Base-Base interactions energy: -351.778
where: short stacking energy: -148.060
Base-Backbone interact. energy: -1.355
local terms energy: -152.242643
where:
bonds (distance) C4'-P energy: -26.785
bonds (distance) P-C4' energy: -31.681
flat angles C4'-P-C4' energy: -33.593
flat angles P-C4'-P energy: -18.960
tors. eta vs tors. theta energy: -41.224
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: 105
Temperature: 1.100000
Total energy: -480.664643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.664643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.795614 (E_RNA)
where:
Base-Base interactions energy: -321.930
where: short stacking energy: -125.385
Base-Backbone interact. energy: -1.083
local terms energy: -157.782421
where:
bonds (distance) C4'-P energy: -29.989
bonds (distance) P-C4' energy: -25.078
flat angles C4'-P-C4' energy: -35.868
flat angles P-C4'-P energy: -27.146
tors. eta vs tors. theta energy: -39.701
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: 10
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -463.512907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.512907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.779250 (E_RNA)
where:
Base-Base interactions energy: -328.770
where: short stacking energy: -127.159
Base-Backbone interact. energy: -0.849
local terms energy: -134.159358
where:
bonds (distance) C4'-P energy: -28.304
bonds (distance) P-C4' energy: -31.067
flat angles C4'-P-C4' energy: -29.084
flat angles P-C4'-P energy: -14.810
tors. eta vs tors. theta energy: -30.895
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: 6
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -465.059590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.059590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.202321 (E_RNA)
where:
Base-Base interactions energy: -322.202
where: short stacking energy: -134.584
Base-Backbone interact. energy: -1.249
local terms energy: -141.752069
where:
bonds (distance) C4'-P energy: -25.769
bonds (distance) P-C4' energy: -31.720
flat angles C4'-P-C4' energy: -32.809
flat angles P-C4'-P energy: -19.855
tors. eta vs tors. theta energy: -31.599
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: 8, replica: 4
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -450.687367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.687367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.289515 (E_RNA)
where:
Base-Base interactions energy: -317.150
where: short stacking energy: -118.385
Base-Backbone interact. energy: -0.286
local terms energy: -134.853271
where:
bonds (distance) C4'-P energy: -30.502
bonds (distance) P-C4' energy: -33.737
flat angles C4'-P-C4' energy: -24.893
flat angles P-C4'-P energy: -14.067
tors. eta vs tors. theta energy: -31.654
Dist. restrs. and SS energy: 1.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -441.245214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.245214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.388310 (E_RNA)
where:
Base-Base interactions energy: -312.907
where: short stacking energy: -127.146
Base-Backbone interact. energy: 1.480
local terms energy: -130.962150
where:
bonds (distance) C4'-P energy: -24.390
bonds (distance) P-C4' energy: -31.733
flat angles C4'-P-C4' energy: -28.525
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -28.358
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -411.581388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.581388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.728148 (E_RNA)
where:
Base-Base interactions energy: -290.800
where: short stacking energy: -117.567
Base-Backbone interact. energy: -0.669
local terms energy: -120.259478
where:
bonds (distance) C4'-P energy: -19.750
bonds (distance) P-C4' energy: -23.597
flat angles C4'-P-C4' energy: -27.601
flat angles P-C4'-P energy: -18.338
tors. eta vs tors. theta energy: -30.974
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -544.547223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.547223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.164382 (E_RNA)
where:
Base-Base interactions energy: -376.299
where: short stacking energy: -153.096
Base-Backbone interact. energy: -0.600
local terms energy: -168.265579
where:
bonds (distance) C4'-P energy: -31.345
bonds (distance) P-C4' energy: -35.035
flat angles C4'-P-C4' energy: -40.450
flat angles P-C4'-P energy: -22.510
tors. eta vs tors. theta energy: -38.925
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -541.722156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.722156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.009407 (E_RNA)
where:
Base-Base interactions energy: -376.696
where: short stacking energy: -167.329
Base-Backbone interact. energy: -0.279
local terms energy: -165.034343
where:
bonds (distance) C4'-P energy: -30.457
bonds (distance) P-C4' energy: -32.210
flat angles C4'-P-C4' energy: -38.280
flat angles P-C4'-P energy: -24.174
tors. eta vs tors. theta energy: -39.913
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: 1
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -520.978013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.978013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.181613 (E_RNA)
where:
Base-Base interactions energy: -373.159
where: short stacking energy: -135.044
Base-Backbone interact. energy: -1.538
local terms energy: -146.484668
where:
bonds (distance) C4'-P energy: -27.685
bonds (distance) P-C4' energy: -31.068
flat angles C4'-P-C4' energy: -37.684
flat angles P-C4'-P energy: -21.364
tors. eta vs tors. theta energy: -28.684
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: 9
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -505.091197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.091197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.786175 (E_RNA)
where:
Base-Base interactions energy: -354.577
where: short stacking energy: -143.554
Base-Backbone interact. energy: 2.787
local terms energy: -153.996748
where:
bonds (distance) C4'-P energy: -30.517
bonds (distance) P-C4' energy: -33.172
flat angles C4'-P-C4' energy: -35.920
flat angles P-C4'-P energy: -19.306
tors. eta vs tors. theta energy: -35.081
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: 5, replica: 10
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -480.057649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.057649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.388727 (E_RNA)
where:
Base-Base interactions energy: -326.177
where: short stacking energy: -132.726
Base-Backbone interact. energy: -2.497
local terms energy: -151.714521
where:
bonds (distance) C4'-P energy: -29.667
bonds (distance) P-C4' energy: -32.311
flat angles C4'-P-C4' energy: -27.234
flat angles P-C4'-P energy: -23.947
tors. eta vs tors. theta energy: -38.557
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: 8
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -486.020365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.020365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.272577 (E_RNA)
where:
Base-Base interactions energy: -339.191
where: short stacking energy: -143.356
Base-Backbone interact. energy: -1.458
local terms energy: -145.623862
where:
bonds (distance) C4'-P energy: -28.072
bonds (distance) P-C4' energy: -30.468
flat angles C4'-P-C4' energy: -31.165
flat angles P-C4'-P energy: -16.646
tors. eta vs tors. theta energy: -39.273
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -458.068802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.068802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.792248 (E_RNA)
where:
Base-Base interactions energy: -316.853
where: short stacking energy: -128.474
Base-Backbone interact. energy: -0.775
local terms energy: -141.164419
where:
bonds (distance) C4'-P energy: -24.562
bonds (distance) P-C4' energy: -31.791
flat angles C4'-P-C4' energy: -35.625
flat angles P-C4'-P energy: -21.827
tors. eta vs tors. theta energy: -27.360
Dist. restrs. and SS energy: 0.723 (S_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: 106
Temperature: 1.250000
Total energy: -454.487016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.487016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.697939 (E_RNA)
where:
Base-Base interactions energy: -310.717
where: short stacking energy: -125.117
Base-Backbone interact. energy: 0.710
local terms energy: -144.691406
where:
bonds (distance) C4'-P energy: -30.181
bonds (distance) P-C4' energy: -27.261
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -20.819
tors. eta vs tors. theta energy: -29.720
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: 7
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -453.579818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.579818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.690615 (E_RNA)
where:
Base-Base interactions energy: -332.791
where: short stacking energy: -119.755
Base-Backbone interact. energy: 0.213
local terms energy: -121.112657
where:
bonds (distance) C4'-P energy: -30.997
bonds (distance) P-C4' energy: -16.500
flat angles C4'-P-C4' energy: -26.401
flat angles P-C4'-P energy: -18.227
tors. eta vs tors. theta energy: -28.987
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -418.192007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.192007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.876301 (E_RNA)
where:
Base-Base interactions energy: -292.070
where: short stacking energy: -125.131
Base-Backbone interact. energy: -0.318
local terms energy: -128.487805
where:
bonds (distance) C4'-P energy: -21.993
bonds (distance) P-C4' energy: -28.057
flat angles C4'-P-C4' energy: -34.602
flat angles P-C4'-P energy: -12.108
tors. eta vs tors. theta energy: -31.728
Dist. restrs. and SS energy: 2.684 (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: 2
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -536.801213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.801213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.874315 (E_RNA)
where:
Base-Base interactions energy: -369.148
where: short stacking energy: -146.801
Base-Backbone interact. energy: -1.160
local terms energy: -166.565858
where:
bonds (distance) C4'-P energy: -30.133
bonds (distance) P-C4' energy: -35.347
flat angles C4'-P-C4' energy: -33.033
flat angles P-C4'-P energy: -26.758
tors. eta vs tors. theta energy: -41.295
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -536.009688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.009688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.137220 (E_RNA)
where:
Base-Base interactions energy: -368.990
where: short stacking energy: -144.448
Base-Backbone interact. energy: -0.775
local terms energy: -166.372356
where:
bonds (distance) C4'-P energy: -32.497
bonds (distance) P-C4' energy: -36.533
flat angles C4'-P-C4' energy: -34.265
flat angles P-C4'-P energy: -24.102
tors. eta vs tors. theta energy: -38.976
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -521.571866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.571866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.205129 (E_RNA)
where:
Base-Base interactions energy: -365.108
where: short stacking energy: -147.817
Base-Backbone interact. energy: 1.996
local terms energy: -159.093257
where:
bonds (distance) C4'-P energy: -31.719
bonds (distance) P-C4' energy: -23.015
flat angles C4'-P-C4' energy: -33.635
flat angles P-C4'-P energy: -22.263
tors. eta vs tors. theta energy: -48.462
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: 4, replica: 10
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -494.377300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.377300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.247726 (E_RNA)
where:
Base-Base interactions energy: -345.662
where: short stacking energy: -129.867
Base-Backbone interact. energy: -0.890
local terms energy: -148.695866
where:
bonds (distance) C4'-P energy: -25.731
bonds (distance) P-C4' energy: -35.718
flat angles C4'-P-C4' energy: -27.277
flat angles P-C4'-P energy: -24.336
tors. eta vs tors. theta energy: -35.633
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -484.187909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.187909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.038192 (E_RNA)
where:
Base-Base interactions energy: -336.456
where: short stacking energy: -133.703
Base-Backbone interact. energy: -0.415
local terms energy: -148.167592
where:
bonds (distance) C4'-P energy: -35.039
bonds (distance) P-C4' energy: -32.071
flat angles C4'-P-C4' energy: -28.641
flat angles P-C4'-P energy: -18.558
tors. eta vs tors. theta energy: -33.858
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: 6, replica: 8
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -491.358164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.358164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.418248 (E_RNA)
where:
Base-Base interactions energy: -347.648
where: short stacking energy: -143.630
Base-Backbone interact. energy: -0.549
local terms energy: -143.220867
where:
bonds (distance) C4'-P energy: -22.044
bonds (distance) P-C4' energy: -25.167
flat angles C4'-P-C4' energy: -36.453
flat angles P-C4'-P energy: -17.316
tors. eta vs tors. theta energy: -42.241
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: 4
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -470.105804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.105804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.555035 (E_RNA)
where:
Base-Base interactions energy: -320.206
where: short stacking energy: -129.063
Base-Backbone interact. energy: -0.396
local terms energy: -149.952604
where:
bonds (distance) C4'-P energy: -33.417
bonds (distance) P-C4' energy: -32.043
flat angles C4'-P-C4' energy: -35.069
flat angles P-C4'-P energy: -18.265
tors. eta vs tors. theta energy: -31.158
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: 8, replica: 6
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -436.889395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.889395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.556512 (E_RNA)
where:
Base-Base interactions energy: -295.136
where: short stacking energy: -119.798
Base-Backbone interact. energy: -0.492
local terms energy: -141.928637
where:
bonds (distance) C4'-P energy: -32.644
bonds (distance) P-C4' energy: -37.395
flat angles C4'-P-C4' energy: -29.620
flat angles P-C4'-P energy: -13.022
tors. eta vs tors. theta energy: -29.248
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -418.099811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.099811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.410682 (E_RNA)
where:
Base-Base interactions energy: -297.594
where: short stacking energy: -105.691
Base-Backbone interact. energy: -1.289
local terms energy: -119.527699
where:
bonds (distance) C4'-P energy: -21.578
bonds (distance) P-C4' energy: -27.385
flat angles C4'-P-C4' energy: -31.210
flat angles P-C4'-P energy: -18.132
tors. eta vs tors. theta energy: -21.222
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: 10, replica: 5
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -419.744192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.744192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.249943 (E_RNA)
where:
Base-Base interactions energy: -282.955
where: short stacking energy: -107.937
Base-Backbone interact. energy: -0.624
local terms energy: -136.671065
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -32.761
flat angles C4'-P-C4' energy: -36.025
flat angles P-C4'-P energy: -22.248
tors. eta vs tors. theta energy: -19.594
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: 2
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -541.538171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.538171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.559320 (E_RNA)
where:
Base-Base interactions energy: -367.374
where: short stacking energy: -153.765
Base-Backbone interact. energy: -0.820
local terms energy: -174.365824
where:
bonds (distance) C4'-P energy: -31.897
bonds (distance) P-C4' energy: -36.211
flat angles C4'-P-C4' energy: -38.205
flat angles P-C4'-P energy: -21.647
tors. eta vs tors. theta energy: -46.405
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: 2, replica: 1
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -524.940422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.940422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.098366 (E_RNA)
where:
Base-Base interactions energy: -364.093
where: short stacking energy: -148.701
Base-Backbone interact. energy: -1.732
local terms energy: -159.273297
where:
bonds (distance) C4'-P energy: -30.750
bonds (distance) P-C4' energy: -27.108
flat angles C4'-P-C4' energy: -35.305
flat angles P-C4'-P energy: -27.685
tors. eta vs tors. theta energy: -38.425
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: 3
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -517.442206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.442206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.893520 (E_RNA)
where:
Base-Base interactions energy: -351.176
where: short stacking energy: -144.787
Base-Backbone interact. energy: -1.215
local terms energy: -165.502293
where:
bonds (distance) C4'-P energy: -31.153
bonds (distance) P-C4' energy: -32.228
flat angles C4'-P-C4' energy: -33.111
flat angles P-C4'-P energy: -25.778
tors. eta vs tors. theta energy: -43.231
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: 10
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -497.704333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.704333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.378930 (E_RNA)
where:
Base-Base interactions energy: -338.850
where: short stacking energy: -132.218
Base-Backbone interact. energy: 0.035
local terms energy: -159.563817
where:
bonds (distance) C4'-P energy: -34.901
bonds (distance) P-C4' energy: -31.353
flat angles C4'-P-C4' energy: -31.641
flat angles P-C4'-P energy: -23.678
tors. eta vs tors. theta energy: -37.990
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -504.905868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.905868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.153695 (E_RNA)
where:
Base-Base interactions energy: -359.829
where: short stacking energy: -139.679
Base-Backbone interact. energy: -1.319
local terms energy: -144.005211
where:
bonds (distance) C4'-P energy: -27.625
bonds (distance) P-C4' energy: -32.410
flat angles C4'-P-C4' energy: -29.531
flat angles P-C4'-P energy: -17.808
tors. eta vs tors. theta energy: -36.631
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: 6, replica: 9
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -494.451201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.451201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.933851 (E_RNA)
where:
Base-Base interactions energy: -340.659
where: short stacking energy: -129.768
Base-Backbone interact. energy: -1.194
local terms energy: -153.080730
where:
bonds (distance) C4'-P energy: -31.082
bonds (distance) P-C4' energy: -34.367
flat angles C4'-P-C4' energy: -26.558
flat angles P-C4'-P energy: -20.378
tors. eta vs tors. theta energy: -40.695
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: 7, replica: 6
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -458.610303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.610303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.732122 (E_RNA)
where:
Base-Base interactions energy: -324.609
where: short stacking energy: -134.851
Base-Backbone interact. energy: -0.662
local terms energy: -134.461154
where:
bonds (distance) C4'-P energy: -22.303
bonds (distance) P-C4' energy: -24.638
flat angles C4'-P-C4' energy: -34.630
flat angles P-C4'-P energy: -17.580
tors. eta vs tors. theta energy: -35.311
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -442.090618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.090618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.845335 (E_RNA)
where:
Base-Base interactions energy: -318.031
where: short stacking energy: -118.165
Base-Backbone interact. energy: -0.373
local terms energy: -124.440864
where:
bonds (distance) C4'-P energy: -27.711
bonds (distance) P-C4' energy: -23.469
flat angles C4'-P-C4' energy: -20.666
flat angles P-C4'-P energy: -20.046
tors. eta vs tors. theta energy: -32.548
Dist. restrs. and SS energy: 0.755 (S_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: 108
Temperature: 1.300000
Total energy: -457.566022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.566022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.734045 (E_RNA)
where:
Base-Base interactions energy: -322.312
where: short stacking energy: -123.098
Base-Backbone interact. energy: 0.676
local terms energy: -137.098265
where:
bonds (distance) C4'-P energy: -26.099
bonds (distance) P-C4' energy: -31.905
flat angles C4'-P-C4' energy: -28.080
flat angles P-C4'-P energy: -16.769
tors. eta vs tors. theta energy: -34.245
Dist. restrs. and SS energy: 1.168 (S_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: 108
Temperature: 1.350000
Total energy: -418.491788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.491788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.508769 (E_RNA)
where:
Base-Base interactions energy: -294.340
where: short stacking energy: -117.659
Base-Backbone interact. energy: 4.895
local terms energy: -130.063639
where:
bonds (distance) C4'-P energy: -20.095
bonds (distance) P-C4' energy: -28.590
flat angles C4'-P-C4' energy: -31.991
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -29.960
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -534.628849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.628849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.188209 (E_RNA)
where:
Base-Base interactions energy: -359.913
where: short stacking energy: -144.906
Base-Backbone interact. energy: 0.208
local terms energy: -175.483163
where:
bonds (distance) C4'-P energy: -32.866
bonds (distance) P-C4' energy: -35.243
flat angles C4'-P-C4' energy: -39.092
flat angles P-C4'-P energy: -23.340
tors. eta vs tors. theta energy: -44.942
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -535.313801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.313801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.608818 (E_RNA)
where:
Base-Base interactions energy: -379.811
where: short stacking energy: -139.685
Base-Backbone interact. energy: -1.171
local terms energy: -154.626475
where:
bonds (distance) C4'-P energy: -29.654
bonds (distance) P-C4' energy: -29.633
flat angles C4'-P-C4' energy: -31.525
flat angles P-C4'-P energy: -28.290
tors. eta vs tors. theta energy: -35.524
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: 3
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -513.240624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.240624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.333072 (E_RNA)
where:
Base-Base interactions energy: -350.617
where: short stacking energy: -148.851
Base-Backbone interact. energy: 0.278
local terms energy: -162.993756
where:
bonds (distance) C4'-P energy: -36.499
bonds (distance) P-C4' energy: -31.698
flat angles C4'-P-C4' energy: -37.891
flat angles P-C4'-P energy: -17.806
tors. eta vs tors. theta energy: -39.100
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: 8
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -515.678904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.678904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.075909 (E_RNA)
where:
Base-Base interactions energy: -365.882
where: short stacking energy: -152.481
Base-Backbone interact. energy: -1.992
local terms energy: -148.201025
where:
bonds (distance) C4'-P energy: -29.253
bonds (distance) P-C4' energy: -21.580
flat angles C4'-P-C4' energy: -21.688
flat angles P-C4'-P energy: -27.870
tors. eta vs tors. theta energy: -47.811
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: 10
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -497.812488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.812488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.022041 (E_RNA)
where:
Base-Base interactions energy: -345.715
where: short stacking energy: -129.017
Base-Backbone interact. energy: -0.885
local terms energy: -151.421369
where:
bonds (distance) C4'-P energy: -23.274
bonds (distance) P-C4' energy: -30.734
flat angles C4'-P-C4' energy: -36.161
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -37.509
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: 9
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -464.026617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.026617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.269575 (E_RNA)
where:
Base-Base interactions energy: -339.281
where: short stacking energy: -136.818
Base-Backbone interact. energy: 0.477
local terms energy: -125.465520
where:
bonds (distance) C4'-P energy: -27.761
bonds (distance) P-C4' energy: -17.683
flat angles C4'-P-C4' energy: -28.638
flat angles P-C4'-P energy: -20.240
tors. eta vs tors. theta energy: -31.144
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -473.970279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.970279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.388442 (E_RNA)
where:
Base-Base interactions energy: -328.353
where: short stacking energy: -131.299
Base-Backbone interact. energy: -0.586
local terms energy: -145.449481
where:
bonds (distance) C4'-P energy: -32.585
bonds (distance) P-C4' energy: -30.086
flat angles C4'-P-C4' energy: -35.481
flat angles P-C4'-P energy: -17.765
tors. eta vs tors. theta energy: -29.532
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: 8, replica: 7
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -455.875107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.875107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.297360 (E_RNA)
where:
Base-Base interactions energy: -321.798
where: short stacking energy: -117.487
Base-Backbone interact. energy: -0.229
local terms energy: -134.269919
where:
bonds (distance) C4'-P energy: -23.999
bonds (distance) P-C4' energy: -28.632
flat angles C4'-P-C4' energy: -28.025
flat angles P-C4'-P energy: -21.623
tors. eta vs tors. theta energy: -31.990
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: 9, replica: 4
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -444.606579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.606579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.866942 (E_RNA)
where:
Base-Base interactions energy: -323.289
where: short stacking energy: -120.602
Base-Backbone interact. energy: -0.286
local terms energy: -121.291989
where:
bonds (distance) C4'-P energy: -19.426
bonds (distance) P-C4' energy: -31.682
flat angles C4'-P-C4' energy: -23.786
flat angles P-C4'-P energy: -15.364
tors. eta vs tors. theta energy: -31.035
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: 10, replica: 5
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -418.460808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.460808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.526973 (E_RNA)
where:
Base-Base interactions energy: -296.904
where: short stacking energy: -120.326
Base-Backbone interact. energy: -0.729
local terms energy: -121.894157
where:
bonds (distance) C4'-P energy: -27.610
bonds (distance) P-C4' energy: -23.799
flat angles C4'-P-C4' energy: -26.203
flat angles P-C4'-P energy: -17.533
tors. eta vs tors. theta energy: -26.749
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: 1, replica: 2
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -543.677420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.677420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.042221 (E_RNA)
where:
Base-Base interactions energy: -374.724
where: short stacking energy: -160.036
Base-Backbone interact. energy: -0.304
local terms energy: -169.014414
where:
bonds (distance) C4'-P energy: -27.114
bonds (distance) P-C4' energy: -32.336
flat angles C4'-P-C4' energy: -39.382
flat angles P-C4'-P energy: -22.093
tors. eta vs tors. theta energy: -48.090
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: 2, replica: 1
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -546.379768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.379768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.871034 (E_RNA)
where:
Base-Base interactions energy: -381.110
where: short stacking energy: -147.102
Base-Backbone interact. energy: -0.049
local terms energy: -165.711609
where:
bonds (distance) C4'-P energy: -31.236
bonds (distance) P-C4' energy: -35.398
flat angles C4'-P-C4' energy: -38.618
flat angles P-C4'-P energy: -24.232
tors. eta vs tors. theta energy: -36.227
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: 3, replica: 8
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -522.422961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.422961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.697671 (E_RNA)
where:
Base-Base interactions energy: -359.084
where: short stacking energy: -140.152
Base-Backbone interact. energy: -0.625
local terms energy: -162.989138
where:
bonds (distance) C4'-P energy: -31.823
bonds (distance) P-C4' energy: -35.133
flat angles C4'-P-C4' energy: -32.119
flat angles P-C4'-P energy: -21.869
tors. eta vs tors. theta energy: -42.044
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: 3
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -517.247693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.247693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.492616 (E_RNA)
where:
Base-Base interactions energy: -352.004
where: short stacking energy: -141.277
Base-Backbone interact. energy: -0.360
local terms energy: -165.128831
where:
bonds (distance) C4'-P energy: -29.152
bonds (distance) P-C4' energy: -35.670
flat angles C4'-P-C4' energy: -38.615
flat angles P-C4'-P energy: -17.304
tors. eta vs tors. theta energy: -44.388
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: 10
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -487.123356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.123356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.516286 (E_RNA)
where:
Base-Base interactions energy: -334.311
where: short stacking energy: -130.985
Base-Backbone interact. energy: -0.527
local terms energy: -152.678513
where:
bonds (distance) C4'-P energy: -28.423
bonds (distance) P-C4' energy: -34.097
flat angles C4'-P-C4' energy: -34.018
flat angles P-C4'-P energy: -18.655
tors. eta vs tors. theta energy: -37.485
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: 9
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -480.607456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.607456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.069994 (E_RNA)
where:
Base-Base interactions energy: -332.002
where: short stacking energy: -131.283
Base-Backbone interact. energy: -0.713
local terms energy: -148.355232
where:
bonds (distance) C4'-P energy: -29.819
bonds (distance) P-C4' energy: -29.792
flat angles C4'-P-C4' energy: -35.012
flat angles P-C4'-P energy: -22.564
tors. eta vs tors. theta energy: -31.169
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: 7, replica: 7
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -456.988600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.988600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.252065 (E_RNA)
where:
Base-Base interactions energy: -313.533
where: short stacking energy: -116.947
Base-Backbone interact. energy: -0.308
local terms energy: -143.411028
where:
bonds (distance) C4'-P energy: -33.653
bonds (distance) P-C4' energy: -26.772
flat angles C4'-P-C4' energy: -32.464
flat angles P-C4'-P energy: -17.242
tors. eta vs tors. theta energy: -33.280
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: 6
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -451.055444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.055444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.678832 (E_RNA)
where:
Base-Base interactions energy: -320.738
where: short stacking energy: -113.746
Base-Backbone interact. energy: -3.046
local terms energy: -127.895249
where:
bonds (distance) C4'-P energy: -26.426
bonds (distance) P-C4' energy: -31.920
flat angles C4'-P-C4' energy: -28.569
flat angles P-C4'-P energy: -16.394
tors. eta vs tors. theta energy: -24.586
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: 110
Temperature: 1.300000
Total energy: -436.284199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.284199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.889801 (E_RNA)
where:
Base-Base interactions energy: -307.705
where: short stacking energy: -118.257
Base-Backbone interact. energy: -0.778
local terms energy: -128.407361
where:
bonds (distance) C4'-P energy: -29.343
bonds (distance) P-C4' energy: -22.616
flat angles C4'-P-C4' energy: -23.149
flat angles P-C4'-P energy: -22.301
tors. eta vs tors. theta energy: -30.999
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -439.241124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.241124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.292532 (E_RNA)
where:
Base-Base interactions energy: -312.250
where: short stacking energy: -123.802
Base-Backbone interact. energy: -0.664
local terms energy: -127.378538
where:
bonds (distance) C4'-P energy: -26.289
bonds (distance) P-C4' energy: -27.872
flat angles C4'-P-C4' energy: -22.013
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -30.163
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: 1, replica: 2
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -538.824017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.824017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.292122 (E_RNA)
where:
Base-Base interactions energy: -371.904
where: short stacking energy: -157.167
Base-Backbone interact. energy: -0.449
local terms energy: -166.939775
where:
bonds (distance) C4'-P energy: -32.146
bonds (distance) P-C4' energy: -31.633
flat angles C4'-P-C4' energy: -33.878
flat angles P-C4'-P energy: -24.348
tors. eta vs tors. theta energy: -44.935
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: 2, replica: 1
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -544.591890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.591890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.233117 (E_RNA)
where:
Base-Base interactions energy: -374.910
where: short stacking energy: -145.146
Base-Backbone interact. energy: 1.624
local terms energy: -171.947853
where:
bonds (distance) C4'-P energy: -33.300
bonds (distance) P-C4' energy: -37.426
flat angles C4'-P-C4' energy: -39.998
flat angles P-C4'-P energy: -22.697
tors. eta vs tors. theta energy: -38.527
Dist. restrs. and SS energy: 0.641 (S_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: 111
Temperature: 1.000000
Total energy: -529.991762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.991762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.260328 (E_RNA)
where:
Base-Base interactions energy: -376.328
where: short stacking energy: -151.756
Base-Backbone interact. energy: -1.300
local terms energy: -152.632442
where:
bonds (distance) C4'-P energy: -35.243
bonds (distance) P-C4' energy: -26.000
flat angles C4'-P-C4' energy: -32.104
flat angles P-C4'-P energy: -18.583
tors. eta vs tors. theta energy: -40.703
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: 10
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -496.240972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.240972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.888144 (E_RNA)
where:
Base-Base interactions energy: -350.373
where: short stacking energy: -130.254
Base-Backbone interact. energy: 0.116
local terms energy: -146.631168
where:
bonds (distance) C4'-P energy: -28.477
bonds (distance) P-C4' energy: -30.221
flat angles C4'-P-C4' energy: -28.411
flat angles P-C4'-P energy: -22.283
tors. eta vs tors. theta energy: -37.239
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: 5, replica: 3
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -483.780597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.780597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.240887 (E_RNA)
where:
Base-Base interactions energy: -349.980
where: short stacking energy: -136.887
Base-Backbone interact. energy: 1.607
local terms energy: -135.867835
where:
bonds (distance) C4'-P energy: -26.551
bonds (distance) P-C4' energy: -29.325
flat angles C4'-P-C4' energy: -32.455
flat angles P-C4'-P energy: -14.642
tors. eta vs tors. theta energy: -32.895
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: 6, replica: 9
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -445.331570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.331570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.320777 (E_RNA)
where:
Base-Base interactions energy: -313.661
where: short stacking energy: -127.354
Base-Backbone interact. energy: 1.469
local terms energy: -135.128301
where:
bonds (distance) C4'-P energy: -33.181
bonds (distance) P-C4' energy: -21.437
flat angles C4'-P-C4' energy: -28.340
flat angles P-C4'-P energy: -17.190
tors. eta vs tors. theta energy: -34.980
Dist. restrs. and SS energy: 1.989 (S_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: 111
Temperature: 1.200000
Total energy: -481.128854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.128854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.542845 (E_RNA)
where:
Base-Base interactions energy: -337.428
where: short stacking energy: -136.351
Base-Backbone interact. energy: -0.566
local terms energy: -143.548138
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -26.984
flat angles C4'-P-C4' energy: -32.298
flat angles P-C4'-P energy: -18.811
tors. eta vs tors. theta energy: -39.957
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: 8, replica: 6
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -439.844438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.844438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.675534 (E_RNA)
where:
Base-Base interactions energy: -297.029
where: short stacking energy: -117.541
Base-Backbone interact. energy: -2.568
local terms energy: -141.078322
where:
bonds (distance) C4'-P energy: -26.281
bonds (distance) P-C4' energy: -30.930
flat angles C4'-P-C4' energy: -28.036
flat angles P-C4'-P energy: -23.899
tors. eta vs tors. theta energy: -31.932
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -428.621877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.621877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.882005 (E_RNA)
where:
Base-Base interactions energy: -297.614
where: short stacking energy: -109.129
Base-Backbone interact. energy: -0.546
local terms energy: -130.722077
where:
bonds (distance) C4'-P energy: -31.372
bonds (distance) P-C4' energy: -29.269
flat angles C4'-P-C4' energy: -24.148
flat angles P-C4'-P energy: -20.173
tors. eta vs tors. theta energy: -25.759
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: 10, replica: 4
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -430.617846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.617846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.493351 (E_RNA)
where:
Base-Base interactions energy: -303.230
where: short stacking energy: -120.204
Base-Backbone interact. energy: -0.862
local terms energy: -128.401268
where:
bonds (distance) C4'-P energy: -21.528
bonds (distance) P-C4' energy: -26.389
flat angles C4'-P-C4' energy: -31.553
flat angles P-C4'-P energy: -17.607
tors. eta vs tors. theta energy: -31.324
Dist. restrs. and SS energy: 1.876 (S_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: 112
Temperature: 0.900000
Total energy: -548.619083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.619083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.015826 (E_RNA)
where:
Base-Base interactions energy: -394.124
where: short stacking energy: -150.857
Base-Backbone interact. energy: -0.930
local terms energy: -153.961653
where:
bonds (distance) C4'-P energy: -27.635
bonds (distance) P-C4' energy: -30.043
flat angles C4'-P-C4' energy: -36.006
flat angles P-C4'-P energy: -20.259
tors. eta vs tors. theta energy: -40.018
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: 2, replica: 2
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -530.679306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.679306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.166574 (E_RNA)
where:
Base-Base interactions energy: -374.799
where: short stacking energy: -159.346
Base-Backbone interact. energy: -0.917
local terms energy: -155.450581
where:
bonds (distance) C4'-P energy: -27.525
bonds (distance) P-C4' energy: -36.406
flat angles C4'-P-C4' energy: -35.174
flat angles P-C4'-P energy: -14.174
tors. eta vs tors. theta energy: -42.171
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: 3, replica: 8
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -513.079240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.079240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.239174 (E_RNA)
where:
Base-Base interactions energy: -368.108
where: short stacking energy: -150.554
Base-Backbone interact. energy: -1.001
local terms energy: -144.130086
where:
bonds (distance) C4'-P energy: -30.614
bonds (distance) P-C4' energy: -21.719
flat angles C4'-P-C4' energy: -35.382
flat angles P-C4'-P energy: -17.827
tors. eta vs tors. theta energy: -38.589
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -504.050963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.050963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.263340 (E_RNA)
where:
Base-Base interactions energy: -344.906
where: short stacking energy: -147.517
Base-Backbone interact. energy: -1.544
local terms energy: -157.813250
where:
bonds (distance) C4'-P energy: -33.264
bonds (distance) P-C4' energy: -32.936
flat angles C4'-P-C4' energy: -35.099
flat angles P-C4'-P energy: -14.876
tors. eta vs tors. theta energy: -41.639
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: 3
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -499.742078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.742078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.566979 (E_RNA)
where:
Base-Base interactions energy: -334.190
where: short stacking energy: -128.704
Base-Backbone interact. energy: -1.011
local terms energy: -165.365550
where:
bonds (distance) C4'-P energy: -33.248
bonds (distance) P-C4' energy: -36.745
flat angles C4'-P-C4' energy: -33.642
flat angles P-C4'-P energy: -22.049
tors. eta vs tors. theta energy: -39.682
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -463.672079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.672079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.720085 (E_RNA)
where:
Base-Base interactions energy: -314.499
where: short stacking energy: -128.771
Base-Backbone interact. energy: -0.799
local terms energy: -153.421679
where:
bonds (distance) C4'-P energy: -23.889
bonds (distance) P-C4' energy: -37.035
flat angles C4'-P-C4' energy: -37.963
flat angles P-C4'-P energy: -17.806
tors. eta vs tors. theta energy: -36.729
Dist. restrs. and SS energy: 5.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -475.920051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.920051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.286944 (E_RNA)
where:
Base-Base interactions energy: -341.487
where: short stacking energy: -135.597
Base-Backbone interact. energy: 0.287
local terms energy: -135.086696
where:
bonds (distance) C4'-P energy: -28.999
bonds (distance) P-C4' energy: -23.341
flat angles C4'-P-C4' energy: -25.526
flat angles P-C4'-P energy: -16.656
tors. eta vs tors. theta energy: -40.565
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: 8, replica: 6
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -435.836172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.836172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.855858 (E_RNA)
where:
Base-Base interactions energy: -303.622
where: short stacking energy: -118.697
Base-Backbone interact. energy: -0.323
local terms energy: -132.910465
where:
bonds (distance) C4'-P energy: -31.390
bonds (distance) P-C4' energy: -23.593
flat angles C4'-P-C4' energy: -31.037
flat angles P-C4'-P energy: -18.404
tors. eta vs tors. theta energy: -28.486
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: 9, replica: 4
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -436.064948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.064948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.545874 (E_RNA)
where:
Base-Base interactions energy: -305.283
where: short stacking energy: -119.459
Base-Backbone interact. energy: -0.830
local terms energy: -130.433171
where:
bonds (distance) C4'-P energy: -35.103
bonds (distance) P-C4' energy: -28.790
flat angles C4'-P-C4' energy: -19.915
flat angles P-C4'-P energy: -15.739
tors. eta vs tors. theta energy: -30.886
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -429.389769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.389769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.738155 (E_RNA)
where:
Base-Base interactions energy: -302.470
where: short stacking energy: -110.456
Base-Backbone interact. energy: -1.354
local terms energy: -125.913420
where:
bonds (distance) C4'-P energy: -24.778
bonds (distance) P-C4' energy: -31.267
flat angles C4'-P-C4' energy: -26.880
flat angles P-C4'-P energy: -16.734
tors. eta vs tors. theta energy: -26.255
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: 1, replica: 1
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -534.464940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.464940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.036788 (E_RNA)
where:
Base-Base interactions energy: -364.113
where: short stacking energy: -142.786
Base-Backbone interact. energy: 0.541
local terms energy: -171.464700
where:
bonds (distance) C4'-P energy: -34.928
bonds (distance) P-C4' energy: -34.643
flat angles C4'-P-C4' energy: -39.793
flat angles P-C4'-P energy: -21.882
tors. eta vs tors. theta energy: -40.219
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: 2, replica: 8
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -536.247008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.247008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.397848 (E_RNA)
where:
Base-Base interactions energy: -368.265
where: short stacking energy: -145.866
Base-Backbone interact. energy: -1.415
local terms energy: -166.717589
where:
bonds (distance) C4'-P energy: -34.343
bonds (distance) P-C4' energy: -33.479
flat angles C4'-P-C4' energy: -32.883
flat angles P-C4'-P energy: -26.307
tors. eta vs tors. theta energy: -39.707
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -526.269741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.269741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.623872 (E_RNA)
where:
Base-Base interactions energy: -358.116
where: short stacking energy: -146.452
Base-Backbone interact. energy: -1.818
local terms energy: -166.690115
where:
bonds (distance) C4'-P energy: -28.908
bonds (distance) P-C4' energy: -36.091
flat angles C4'-P-C4' energy: -37.123
flat angles P-C4'-P energy: -24.206
tors. eta vs tors. theta energy: -40.363
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: 3
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -491.574419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.574419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.818983 (E_RNA)
where:
Base-Base interactions energy: -340.462
where: short stacking energy: -141.029
Base-Backbone interact. energy: 3.149
local terms energy: -154.505418
where:
bonds (distance) C4'-P energy: -27.756
bonds (distance) P-C4' energy: -33.111
flat angles C4'-P-C4' energy: -35.021
flat angles P-C4'-P energy: -24.082
tors. eta vs tors. theta energy: -34.535
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: 10
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -490.014950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.014950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.098990 (E_RNA)
where:
Base-Base interactions energy: -339.628
where: short stacking energy: -135.896
Base-Backbone interact. energy: -0.684
local terms energy: -149.786736
where:
bonds (distance) C4'-P energy: -32.416
bonds (distance) P-C4' energy: -29.572
flat angles C4'-P-C4' energy: -35.198
flat angles P-C4'-P energy: -14.032
tors. eta vs tors. theta energy: -38.569
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: 9
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -459.519286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.519286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.241958 (E_RNA)
where:
Base-Base interactions energy: -316.018
where: short stacking energy: -128.887
Base-Backbone interact. energy: -0.130
local terms energy: -146.094490
where:
bonds (distance) C4'-P energy: -23.590
bonds (distance) P-C4' energy: -27.088
flat angles C4'-P-C4' energy: -32.052
flat angles P-C4'-P energy: -24.506
tors. eta vs tors. theta energy: -38.859
Dist. restrs. and SS energy: 2.723 (S_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: 113
Temperature: 1.200000
Total energy: -458.242339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.242339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.130108 (E_RNA)
where:
Base-Base interactions energy: -318.655
where: short stacking energy: -117.141
Base-Backbone interact. energy: -1.087
local terms energy: -139.388544
where:
bonds (distance) C4'-P energy: -24.133
bonds (distance) P-C4' energy: -31.938
flat angles C4'-P-C4' energy: -32.178
flat angles P-C4'-P energy: -20.575
tors. eta vs tors. theta energy: -30.564
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: 8, replica: 6
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -445.232877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.232877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.824918 (E_RNA)
where:
Base-Base interactions energy: -307.123
where: short stacking energy: -121.696
Base-Backbone interact. energy: -1.638
local terms energy: -137.063569
where:
bonds (distance) C4'-P energy: -25.946
bonds (distance) P-C4' energy: -32.391
flat angles C4'-P-C4' energy: -33.650
flat angles P-C4'-P energy: -17.590
tors. eta vs tors. theta energy: -27.488
Dist. restrs. and SS energy: 0.592 (S_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: 113
Temperature: 1.300000
Total energy: -423.852814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.852814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.419530 (E_RNA)
where:
Base-Base interactions energy: -292.718
where: short stacking energy: -108.937
Base-Backbone interact. energy: 0.730
local terms energy: -132.430729
where:
bonds (distance) C4'-P energy: -27.507
bonds (distance) P-C4' energy: -28.001
flat angles C4'-P-C4' energy: -27.637
flat angles P-C4'-P energy: -23.584
tors. eta vs tors. theta energy: -25.702
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -451.020708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.020708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.490568 (E_RNA)
where:
Base-Base interactions energy: -327.428
where: short stacking energy: -121.345
Base-Backbone interact. energy: -0.548
local terms energy: -123.514981
where:
bonds (distance) C4'-P energy: -22.393
bonds (distance) P-C4' energy: -23.848
flat angles C4'-P-C4' energy: -26.452
flat angles P-C4'-P energy: -18.203
tors. eta vs tors. theta energy: -32.619
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: 1, replica: 8
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -549.222753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.222753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.045307 (E_RNA)
where:
Base-Base interactions energy: -383.396
where: short stacking energy: -145.822
Base-Backbone interact. energy: -1.248
local terms energy: -165.401263
where:
bonds (distance) C4'-P energy: -34.028
bonds (distance) P-C4' energy: -30.219
flat angles C4'-P-C4' energy: -37.734
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -41.298
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: 2, replica: 1
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -528.225858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.225858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.434873 (E_RNA)
where:
Base-Base interactions energy: -364.026
where: short stacking energy: -134.290
Base-Backbone interact. energy: 0.088
local terms energy: -164.496587
where:
bonds (distance) C4'-P energy: -34.700
bonds (distance) P-C4' energy: -34.185
flat angles C4'-P-C4' energy: -30.357
flat angles P-C4'-P energy: -27.102
tors. eta vs tors. theta energy: -38.153
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -523.413734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.413734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.344998 (E_RNA)
where:
Base-Base interactions energy: -351.874
where: short stacking energy: -144.220
Base-Backbone interact. energy: -0.751
local terms energy: -171.720747
where:
bonds (distance) C4'-P energy: -30.671
bonds (distance) P-C4' energy: -34.379
flat angles C4'-P-C4' energy: -34.331
flat angles P-C4'-P energy: -27.836
tors. eta vs tors. theta energy: -44.503
Dist. restrs. and SS energy: 0.931 (S_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: 114
Temperature: 1.050000
Total energy: -493.403156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.403156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.613978 (E_RNA)
where:
Base-Base interactions energy: -337.010
where: short stacking energy: -127.699
Base-Backbone interact. energy: -1.656
local terms energy: -154.948755
where:
bonds (distance) C4'-P energy: -28.942
bonds (distance) P-C4' energy: -36.487
flat angles C4'-P-C4' energy: -34.209
flat angles P-C4'-P energy: -20.063
tors. eta vs tors. theta energy: -35.247
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: 5, replica: 10
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -494.087469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.087469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.500316 (E_RNA)
where:
Base-Base interactions energy: -340.809
where: short stacking energy: -150.815
Base-Backbone interact. energy: -0.908
local terms energy: -152.782954
where:
bonds (distance) C4'-P energy: -22.041
bonds (distance) P-C4' energy: -31.084
flat angles C4'-P-C4' energy: -34.395
flat angles P-C4'-P energy: -18.075
tors. eta vs tors. theta energy: -47.187
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -462.151131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.151131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.962572 (E_RNA)
where:
Base-Base interactions energy: -321.808
where: short stacking energy: -133.669
Base-Backbone interact. energy: -0.181
local terms energy: -142.974040
where:
bonds (distance) C4'-P energy: -28.552
bonds (distance) P-C4' energy: -30.694
flat angles C4'-P-C4' energy: -35.288
flat angles P-C4'-P energy: -17.051
tors. eta vs tors. theta energy: -31.390
Dist. restrs. and SS energy: 2.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -458.859648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.859648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.386348 (E_RNA)
where:
Base-Base interactions energy: -338.613
where: short stacking energy: -134.055
Base-Backbone interact. energy: -0.212
local terms energy: -120.561329
where:
bonds (distance) C4'-P energy: -20.736
bonds (distance) P-C4' energy: -25.045
flat angles C4'-P-C4' energy: -25.612
flat angles P-C4'-P energy: -16.048
tors. eta vs tors. theta energy: -33.119
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: 8, replica: 7
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -459.848699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.848699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.249448 (E_RNA)
where:
Base-Base interactions energy: -331.866
where: short stacking energy: -125.966
Base-Backbone interact. energy: -0.403
local terms energy: -127.980332
where:
bonds (distance) C4'-P energy: -18.288
bonds (distance) P-C4' energy: -20.946
flat angles C4'-P-C4' energy: -29.329
flat angles P-C4'-P energy: -25.400
tors. eta vs tors. theta energy: -34.017
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: 9, replica: 5
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -455.226122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.226122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.743419 (E_RNA)
where:
Base-Base interactions energy: -327.357
where: short stacking energy: -122.732
Base-Backbone interact. energy: -0.696
local terms energy: -127.689768
where:
bonds (distance) C4'-P energy: -20.293
bonds (distance) P-C4' energy: -23.110
flat angles C4'-P-C4' energy: -33.867
flat angles P-C4'-P energy: -19.053
tors. eta vs tors. theta energy: -31.367
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: 114
Temperature: 1.350000
Total energy: -426.039691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.039691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.255514 (E_RNA)
where:
Base-Base interactions energy: -299.096
where: short stacking energy: -107.837
Base-Backbone interact. energy: -1.138
local terms energy: -127.021428
where:
bonds (distance) C4'-P energy: -24.505
bonds (distance) P-C4' energy: -29.800
flat angles C4'-P-C4' energy: -22.832
flat angles P-C4'-P energy: -21.672
tors. eta vs tors. theta energy: -28.213
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: 115
Temperature: 0.900000
Total energy: -564.031667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.031667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.237519 (E_RNA)
where:
Base-Base interactions energy: -381.690
where: short stacking energy: -152.017
Base-Backbone interact. energy: -0.765
local terms energy: -181.782816
where:
bonds (distance) C4'-P energy: -32.668
bonds (distance) P-C4' energy: -39.070
flat angles C4'-P-C4' energy: -37.454
flat angles P-C4'-P energy: -23.684
tors. eta vs tors. theta energy: -48.906
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -532.177894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.177894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.303670 (E_RNA)
where:
Base-Base interactions energy: -365.392
where: short stacking energy: -142.620
Base-Backbone interact. energy: -0.352
local terms energy: -166.560383
where:
bonds (distance) C4'-P energy: -36.364
bonds (distance) P-C4' energy: -35.416
flat angles C4'-P-C4' energy: -35.912
flat angles P-C4'-P energy: -23.007
tors. eta vs tors. theta energy: -35.861
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: 3, replica: 2
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -528.672071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.672071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.915590 (E_RNA)
where:
Base-Base interactions energy: -383.720
where: short stacking energy: -148.841
Base-Backbone interact. energy: -0.944
local terms energy: -144.251712
where:
bonds (distance) C4'-P energy: -26.091
bonds (distance) P-C4' energy: -33.860
flat angles C4'-P-C4' energy: -34.005
flat angles P-C4'-P energy: -12.100
tors. eta vs tors. theta energy: -38.195
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -488.843872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.843872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.164512 (E_RNA)
where:
Base-Base interactions energy: -332.179
where: short stacking energy: -128.616
Base-Backbone interact. energy: -0.408
local terms energy: -156.577539
where:
bonds (distance) C4'-P energy: -27.679
bonds (distance) P-C4' energy: -33.482
flat angles C4'-P-C4' energy: -36.397
flat angles P-C4'-P energy: -22.620
tors. eta vs tors. theta energy: -36.399
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: 115
Temperature: 1.100000
Total energy: -488.745217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.745217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.966308 (E_RNA)
where:
Base-Base interactions energy: -333.273
where: short stacking energy: -136.540
Base-Backbone interact. energy: -0.629
local terms energy: -155.064385
where:
bonds (distance) C4'-P energy: -25.288
bonds (distance) P-C4' energy: -37.601
flat angles C4'-P-C4' energy: -30.565
flat angles P-C4'-P energy: -22.625
tors. eta vs tors. theta energy: -38.985
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -488.745459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.745459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.404419 (E_RNA)
where:
Base-Base interactions energy: -336.646
where: short stacking energy: -126.335
Base-Backbone interact. energy: -1.363
local terms energy: -151.395620
where:
bonds (distance) C4'-P energy: -31.677
bonds (distance) P-C4' energy: -33.730
flat angles C4'-P-C4' energy: -31.871
flat angles P-C4'-P energy: -18.202
tors. eta vs tors. theta energy: -35.915
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: 7, replica: 9
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -473.345641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.345641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.994366 (E_RNA)
where:
Base-Base interactions energy: -318.812
where: short stacking energy: -130.549
Base-Backbone interact. energy: -0.308
local terms energy: -154.873836
where:
bonds (distance) C4'-P energy: -31.791
bonds (distance) P-C4' energy: -28.613
flat angles C4'-P-C4' energy: -30.331
flat angles P-C4'-P energy: -25.537
tors. eta vs tors. theta energy: -38.602
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: 8, replica: 5
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -457.662637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.662637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.958495 (E_RNA)
where:
Base-Base interactions energy: -317.773
where: short stacking energy: -129.432
Base-Backbone interact. energy: -0.329
local terms energy: -140.856515
where:
bonds (distance) C4'-P energy: -25.665
bonds (distance) P-C4' energy: -32.912
flat angles C4'-P-C4' energy: -30.890
flat angles P-C4'-P energy: -19.754
tors. eta vs tors. theta energy: -31.636
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -460.072182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.072182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.552824 (E_RNA)
where:
Base-Base interactions energy: -320.052
where: short stacking energy: -123.942
Base-Backbone interact. energy: -0.704
local terms energy: -139.797168
where:
bonds (distance) C4'-P energy: -31.041
bonds (distance) P-C4' energy: -25.236
flat angles C4'-P-C4' energy: -30.739
flat angles P-C4'-P energy: -17.759
tors. eta vs tors. theta energy: -35.022
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -419.761544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.761544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.782552 (E_RNA)
where:
Base-Base interactions energy: -295.633
where: short stacking energy: -120.013
Base-Backbone interact. energy: -0.247
local terms energy: -124.901840
where:
bonds (distance) C4'-P energy: -25.954
bonds (distance) P-C4' energy: -32.870
flat angles C4'-P-C4' energy: -24.388
flat angles P-C4'-P energy: -16.813
tors. eta vs tors. theta energy: -24.877
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: 1
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -544.744711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.744711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.014945 (E_RNA)
where:
Base-Base interactions energy: -369.343
where: short stacking energy: -156.745
Base-Backbone interact. energy: 0.092
local terms energy: -175.763329
where:
bonds (distance) C4'-P energy: -35.924
bonds (distance) P-C4' energy: -33.484
flat angles C4'-P-C4' energy: -39.251
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -43.275
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: 2, replica: 8
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -532.402057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.402057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.775120 (E_RNA)
where:
Base-Base interactions energy: -361.121
where: short stacking energy: -144.722
Base-Backbone interact. energy: -0.854
local terms energy: -170.799683
where:
bonds (distance) C4'-P energy: -33.384
bonds (distance) P-C4' energy: -37.428
flat angles C4'-P-C4' energy: -35.975
flat angles P-C4'-P energy: -17.676
tors. eta vs tors. theta energy: -46.336
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: 3, replica: 10
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -519.592335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.592335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.263553 (E_RNA)
where:
Base-Base interactions energy: -348.453
where: short stacking energy: -138.394
Base-Backbone interact. energy: 0.760
local terms energy: -172.570758
where:
bonds (distance) C4'-P energy: -32.198
bonds (distance) P-C4' energy: -32.871
flat angles C4'-P-C4' energy: -40.080
flat angles P-C4'-P energy: -22.905
tors. eta vs tors. theta energy: -44.516
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: 4, replica: 2
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -502.946195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.946195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.479585 (E_RNA)
where:
Base-Base interactions energy: -357.671
where: short stacking energy: -150.477
Base-Backbone interact. energy: 0.471
local terms energy: -146.279950
where:
bonds (distance) C4'-P energy: -25.351
bonds (distance) P-C4' energy: -27.226
flat angles C4'-P-C4' energy: -32.140
flat angles P-C4'-P energy: -22.145
tors. eta vs tors. theta energy: -39.418
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -490.988897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.988897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.833767 (E_RNA)
where:
Base-Base interactions energy: -332.848
where: short stacking energy: -136.244
Base-Backbone interact. energy: -1.397
local terms energy: -157.588172
where:
bonds (distance) C4'-P energy: -31.515
bonds (distance) P-C4' energy: -31.903
flat angles C4'-P-C4' energy: -34.840
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -37.679
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -495.726853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.726853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.892747 (E_RNA)
where:
Base-Base interactions energy: -349.832
where: short stacking energy: -145.316
Base-Backbone interact. energy: -0.005
local terms energy: -146.055403
where:
bonds (distance) C4'-P energy: -25.323
bonds (distance) P-C4' energy: -29.758
flat angles C4'-P-C4' energy: -35.600
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: -35.804
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -456.917160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.917160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.360731 (E_RNA)
where:
Base-Base interactions energy: -316.842
where: short stacking energy: -128.708
Base-Backbone interact. energy: 0.693
local terms energy: -141.211605
where:
bonds (distance) C4'-P energy: -26.819
bonds (distance) P-C4' energy: -33.683
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -15.751
tors. eta vs tors. theta energy: -31.689
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: 8, replica: 9
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -444.360799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.360799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.787114 (E_RNA)
where:
Base-Base interactions energy: -315.447
where: short stacking energy: -120.590
Base-Backbone interact. energy: -0.700
local terms energy: -128.639549
where:
bonds (distance) C4'-P energy: -26.932
bonds (distance) P-C4' energy: -26.865
flat angles C4'-P-C4' energy: -25.831
flat angles P-C4'-P energy: -16.576
tors. eta vs tors. theta energy: -32.435
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -439.898338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.898338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.502622 (E_RNA)
where:
Base-Base interactions energy: -320.852
where: short stacking energy: -132.009
Base-Backbone interact. energy: -1.080
local terms energy: -118.570262
where:
bonds (distance) C4'-P energy: -27.415
bonds (distance) P-C4' energy: -28.318
flat angles C4'-P-C4' energy: -29.945
flat angles P-C4'-P energy: -0.093
tors. eta vs tors. theta energy: -32.798
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: 10, replica: 7
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -422.566162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.566162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.511694 (E_RNA)
where:
Base-Base interactions energy: -298.716
where: short stacking energy: -117.331
Base-Backbone interact. energy: -0.509
local terms energy: -125.286055
where:
bonds (distance) C4'-P energy: -12.709
bonds (distance) P-C4' energy: -28.715
flat angles C4'-P-C4' energy: -29.254
flat angles P-C4'-P energy: -19.943
tors. eta vs tors. theta energy: -34.664
Dist. restrs. and SS energy: 1.946 (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: 1
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -531.153775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.153775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.540791 (E_RNA)
where:
Base-Base interactions energy: -369.211
where: short stacking energy: -157.809
Base-Backbone interact. energy: -0.948
local terms energy: -161.382042
where:
bonds (distance) C4'-P energy: -30.199
bonds (distance) P-C4' energy: -33.905
flat angles C4'-P-C4' energy: -33.799
flat angles P-C4'-P energy: -23.698
tors. eta vs tors. theta energy: -39.781
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: 2, replica: 10
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -533.658187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.658187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.906364 (E_RNA)
where:
Base-Base interactions energy: -357.961
where: short stacking energy: -154.979
Base-Backbone interact. energy: 0.567
local terms energy: -176.512613
where:
bonds (distance) C4'-P energy: -33.054
bonds (distance) P-C4' energy: -36.265
flat angles C4'-P-C4' energy: -40.332
flat angles P-C4'-P energy: -26.523
tors. eta vs tors. theta energy: -40.339
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: 3, replica: 8
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -526.221666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.221666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.310568 (E_RNA)
where:
Base-Base interactions energy: -356.001
where: short stacking energy: -146.536
Base-Backbone interact. energy: -0.600
local terms energy: -169.709799
where:
bonds (distance) C4'-P energy: -35.486
bonds (distance) P-C4' energy: -24.788
flat angles C4'-P-C4' energy: -35.702
flat angles P-C4'-P energy: -29.745
tors. eta vs tors. theta energy: -43.989
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -497.485683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.485683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.955906 (E_RNA)
where:
Base-Base interactions energy: -361.056
where: short stacking energy: -144.957
Base-Backbone interact. energy: -1.378
local terms energy: -135.521679
where:
bonds (distance) C4'-P energy: -20.879
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -18.438
tors. eta vs tors. theta energy: -38.681
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: 2
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -493.302838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.302838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.220771 (E_RNA)
where:
Base-Base interactions energy: -352.414
where: short stacking energy: -146.706
Base-Backbone interact. energy: -0.504
local terms energy: -141.301916
where:
bonds (distance) C4'-P energy: -22.279
bonds (distance) P-C4' energy: -18.664
flat angles C4'-P-C4' energy: -35.847
flat angles P-C4'-P energy: -21.982
tors. eta vs tors. theta energy: -42.529
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: 6, replica: 6
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -492.027752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.027752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.231092 (E_RNA)
where:
Base-Base interactions energy: -345.248
where: short stacking energy: -132.072
Base-Backbone interact. energy: -0.957
local terms energy: -146.026035
where:
bonds (distance) C4'-P energy: -32.912
bonds (distance) P-C4' energy: -27.101
flat angles C4'-P-C4' energy: -35.423
flat angles P-C4'-P energy: -18.196
tors. eta vs tors. theta energy: -32.394
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: 5
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -445.037813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.037813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.173090 (E_RNA)
where:
Base-Base interactions energy: -302.288
where: short stacking energy: -118.444
Base-Backbone interact. energy: -0.449
local terms energy: -142.436100
where:
bonds (distance) C4'-P energy: -36.008
bonds (distance) P-C4' energy: -33.177
flat angles C4'-P-C4' energy: -24.833
flat angles P-C4'-P energy: -22.492
tors. eta vs tors. theta energy: -25.927
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: 4
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -447.651177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.651177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.091004 (E_RNA)
where:
Base-Base interactions energy: -319.875
where: short stacking energy: -128.132
Base-Backbone interact. energy: 0.800
local terms energy: -129.015393
where:
bonds (distance) C4'-P energy: -20.984
bonds (distance) P-C4' energy: -27.178
flat angles C4'-P-C4' energy: -24.312
flat angles P-C4'-P energy: -19.603
tors. eta vs tors. theta energy: -36.939
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -444.203662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.203662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.547527 (E_RNA)
where:
Base-Base interactions energy: -306.334
where: short stacking energy: -120.249
Base-Backbone interact. energy: -1.037
local terms energy: -137.177117
where:
bonds (distance) C4'-P energy: -24.246
bonds (distance) P-C4' energy: -27.240
flat angles C4'-P-C4' energy: -30.499
flat angles P-C4'-P energy: -17.402
tors. eta vs tors. theta energy: -37.790
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: 10, replica: 7
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -417.654041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.654041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.195517 (E_RNA)
where:
Base-Base interactions energy: -290.685
where: short stacking energy: -109.474
Base-Backbone interact. energy: -1.714
local terms energy: -125.796723
where:
bonds (distance) C4'-P energy: -28.644
bonds (distance) P-C4' energy: -32.794
flat angles C4'-P-C4' energy: -22.342
flat angles P-C4'-P energy: -10.891
tors. eta vs tors. theta energy: -31.126
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: 1, replica: 10
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -534.215765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.215765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.399880 (E_RNA)
where:
Base-Base interactions energy: -367.170
where: short stacking energy: -151.968
Base-Backbone interact. energy: -0.814
local terms energy: -166.415857
where:
bonds (distance) C4'-P energy: -30.278
bonds (distance) P-C4' energy: -32.313
flat angles C4'-P-C4' energy: -39.943
flat angles P-C4'-P energy: -18.664
tors. eta vs tors. theta energy: -45.217
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: 118
Temperature: 0.950000
Total energy: -532.308746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.308746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.663192 (E_RNA)
where:
Base-Base interactions energy: -366.820
where: short stacking energy: -148.005
Base-Backbone interact. energy: -1.009
local terms energy: -164.833990
where:
bonds (distance) C4'-P energy: -31.206
bonds (distance) P-C4' energy: -31.414
flat angles C4'-P-C4' energy: -38.813
flat angles P-C4'-P energy: -23.288
tors. eta vs tors. theta energy: -40.113
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: 3
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -508.352325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.352325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.777043 (E_RNA)
where:
Base-Base interactions energy: -349.385
where: short stacking energy: -132.149
Base-Backbone interact. energy: -1.693
local terms energy: -157.699259
where:
bonds (distance) C4'-P energy: -31.348
bonds (distance) P-C4' energy: -33.622
flat angles C4'-P-C4' energy: -35.078
flat angles P-C4'-P energy: -27.333
tors. eta vs tors. theta energy: -30.318
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: 4, replica: 8
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -510.685705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.685705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.782049 (E_RNA)
where:
Base-Base interactions energy: -347.737
where: short stacking energy: -141.100
Base-Backbone interact. energy: -0.926
local terms energy: -162.119003
where:
bonds (distance) C4'-P energy: -33.281
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -32.952
flat angles P-C4'-P energy: -23.737
tors. eta vs tors. theta energy: -45.768
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: 6
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -495.629820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.629820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.888105 (E_RNA)
where:
Base-Base interactions energy: -342.646
where: short stacking energy: -141.462
Base-Backbone interact. energy: -0.329
local terms energy: -152.912744
where:
bonds (distance) C4'-P energy: -28.631
bonds (distance) P-C4' energy: -28.329
flat angles C4'-P-C4' energy: -32.586
flat angles P-C4'-P energy: -22.790
tors. eta vs tors. theta energy: -40.577
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: 6, replica: 2
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -502.799455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.799455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.449884 (E_RNA)
where:
Base-Base interactions energy: -351.256
where: short stacking energy: -144.532
Base-Backbone interact. energy: 0.266
local terms energy: -152.459837
where:
bonds (distance) C4'-P energy: -25.597
bonds (distance) P-C4' energy: -30.955
flat angles C4'-P-C4' energy: -34.680
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -41.630
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: 5
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -465.357856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.357856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.707278 (E_RNA)
where:
Base-Base interactions energy: -331.675
where: short stacking energy: -125.953
Base-Backbone interact. energy: -0.438
local terms energy: -133.594286
where:
bonds (distance) C4'-P energy: -26.624
bonds (distance) P-C4' energy: -32.254
flat angles C4'-P-C4' energy: -28.561
flat angles P-C4'-P energy: -18.533
tors. eta vs tors. theta energy: -27.621
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: 4
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -442.719208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.719208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.192602 (E_RNA)
where:
Base-Base interactions energy: -309.089
where: short stacking energy: -122.301
Base-Backbone interact. energy: -0.602
local terms energy: -134.501439
where:
bonds (distance) C4'-P energy: -23.727
bonds (distance) P-C4' energy: -32.288
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -9.961
tors. eta vs tors. theta energy: -34.924
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: 9, replica: 7
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -433.633945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.633945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.318306 (E_RNA)
where:
Base-Base interactions energy: -317.318
where: short stacking energy: -129.437
Base-Backbone interact. energy: -1.065
local terms energy: -115.934740
where:
bonds (distance) C4'-P energy: -26.595
bonds (distance) P-C4' energy: -16.606
flat angles C4'-P-C4' energy: -32.125
flat angles P-C4'-P energy: -11.071
tors. eta vs tors. theta energy: -29.539
Dist. restrs. and SS energy: 0.684 (S_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: -406.968366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.968366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.454539 (E_RNA)
where:
Base-Base interactions energy: -299.972
where: short stacking energy: -108.651
Base-Backbone interact. energy: 5.069
local terms energy: -112.551803
where:
bonds (distance) C4'-P energy: -22.233
bonds (distance) P-C4' energy: -23.032
flat angles C4'-P-C4' energy: -32.436
flat angles P-C4'-P energy: -12.675
tors. eta vs tors. theta energy: -22.175
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -542.222073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.222073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.555506 (E_RNA)
where:
Base-Base interactions energy: -373.089
where: short stacking energy: -155.776
Base-Backbone interact. energy: -1.333
local terms energy: -168.134256
where:
bonds (distance) C4'-P energy: -33.231
bonds (distance) P-C4' energy: -30.771
flat angles C4'-P-C4' energy: -34.224
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -47.273
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: 1
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -536.850128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.850128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.547192 (E_RNA)
where:
Base-Base interactions energy: -370.680
where: short stacking energy: -161.066
Base-Backbone interact. energy: -0.187
local terms energy: -166.679956
where:
bonds (distance) C4'-P energy: -35.542
bonds (distance) P-C4' energy: -29.353
flat angles C4'-P-C4' energy: -30.174
flat angles P-C4'-P energy: -25.729
tors. eta vs tors. theta energy: -45.882
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -521.939370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.939370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.169522 (E_RNA)
where:
Base-Base interactions energy: -375.992
where: short stacking energy: -146.172
Base-Backbone interact. energy: 1.996
local terms energy: -148.174009
where:
bonds (distance) C4'-P energy: -29.592
bonds (distance) P-C4' energy: -32.270
flat angles C4'-P-C4' energy: -36.719
flat angles P-C4'-P energy: -19.174
tors. eta vs tors. theta energy: -30.419
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: 4, replica: 6
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -509.938498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.938498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.145931 (E_RNA)
where:
Base-Base interactions energy: -353.997
where: short stacking energy: -140.034
Base-Backbone interact. energy: 0.236
local terms energy: -156.384685
where:
bonds (distance) C4'-P energy: -27.925
bonds (distance) P-C4' energy: -33.130
flat angles C4'-P-C4' energy: -38.137
flat angles P-C4'-P energy: -17.510
tors. eta vs tors. theta energy: -39.682
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -508.773335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.773335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.898454 (E_RNA)
where:
Base-Base interactions energy: -354.010
where: short stacking energy: -137.462
Base-Backbone interact. energy: -1.648
local terms energy: -153.240952
where:
bonds (distance) C4'-P energy: -30.450
bonds (distance) P-C4' energy: -30.902
flat angles C4'-P-C4' energy: -29.789
flat angles P-C4'-P energy: -22.086
tors. eta vs tors. theta energy: -40.014
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: 2
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -500.245215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.245215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.080592 (E_RNA)
where:
Base-Base interactions energy: -350.989
where: short stacking energy: -138.355
Base-Backbone interact. energy: -0.121
local terms energy: -149.970775
where:
bonds (distance) C4'-P energy: -27.173
bonds (distance) P-C4' energy: -30.852
flat angles C4'-P-C4' energy: -33.175
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -39.004
Dist. restrs. and SS energy: 0.835 (S_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: 119
Temperature: 1.200000
Total energy: -458.688135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.688135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.897193 (E_RNA)
where:
Base-Base interactions energy: -319.668
where: short stacking energy: -129.090
Base-Backbone interact. energy: -0.346
local terms energy: -138.882511
where:
bonds (distance) C4'-P energy: -30.552
bonds (distance) P-C4' energy: -29.856
flat angles C4'-P-C4' energy: -29.832
flat angles P-C4'-P energy: -15.834
tors. eta vs tors. theta energy: -32.808
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: 8, replica: 7
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -468.707141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.707141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.296936 (E_RNA)
where:
Base-Base interactions energy: -321.633
where: short stacking energy: -131.788
Base-Backbone interact. energy: -1.271
local terms energy: -146.392671
where:
bonds (distance) C4'-P energy: -29.645
bonds (distance) P-C4' energy: -32.945
flat angles C4'-P-C4' energy: -30.690
flat angles P-C4'-P energy: -18.166
tors. eta vs tors. theta energy: -34.947
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -442.328856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.328856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.948064 (E_RNA)
where:
Base-Base interactions energy: -298.537
where: short stacking energy: -117.825
Base-Backbone interact. energy: -0.210
local terms energy: -144.201273
where:
bonds (distance) C4'-P energy: -29.303
bonds (distance) P-C4' energy: -28.824
flat angles C4'-P-C4' energy: -29.016
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -34.729
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: 10, replica: 9
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -420.733215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.733215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.876341 (E_RNA)
where:
Base-Base interactions energy: -299.232
where: short stacking energy: -99.862
Base-Backbone interact. energy: -0.805
local terms energy: -120.838459
where:
bonds (distance) C4'-P energy: -24.297
bonds (distance) P-C4' energy: -23.732
flat angles C4'-P-C4' energy: -31.076
flat angles P-C4'-P energy: -20.230
tors. eta vs tors. theta energy: -21.503
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -542.642745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.642745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.079728 (E_RNA)
where:
Base-Base interactions energy: -370.127
where: short stacking energy: -153.193
Base-Backbone interact. energy: -0.829
local terms energy: -172.124518
where:
bonds (distance) C4'-P energy: -32.319
bonds (distance) P-C4' energy: -32.773
flat angles C4'-P-C4' energy: -34.650
flat angles P-C4'-P energy: -25.447
tors. eta vs tors. theta energy: -46.935
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: 2, replica: 10
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -524.004457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.004457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.163725 (E_RNA)
where:
Base-Base interactions energy: -362.778
where: short stacking energy: -141.955
Base-Backbone interact. energy: 0.204
local terms energy: -161.589916
where:
bonds (distance) C4'-P energy: -33.070
bonds (distance) P-C4' energy: -33.983
flat angles C4'-P-C4' energy: -32.823
flat angles P-C4'-P energy: -18.017
tors. eta vs tors. theta energy: -43.697
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: 120
Temperature: 1.000000
Total energy: -522.391575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.391575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.631985 (E_RNA)
where:
Base-Base interactions energy: -367.662
where: short stacking energy: -152.363
Base-Backbone interact. energy: -0.102
local terms energy: -154.868239
where:
bonds (distance) C4'-P energy: -34.881
bonds (distance) P-C4' energy: -25.230
flat angles C4'-P-C4' energy: -32.915
flat angles P-C4'-P energy: -23.035
tors. eta vs tors. theta energy: -38.807
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -506.912299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.912299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.016371 (E_RNA)
where:
Base-Base interactions energy: -360.939
where: short stacking energy: -121.665
Base-Backbone interact. energy: 0.269
local terms energy: -146.346467
where:
bonds (distance) C4'-P energy: -34.145
bonds (distance) P-C4' energy: -28.976
flat angles C4'-P-C4' energy: -30.263
flat angles P-C4'-P energy: -20.814
tors. eta vs tors. theta energy: -32.149
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -500.682182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.682182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.073844 (E_RNA)
where:
Base-Base interactions energy: -352.539
where: short stacking energy: -152.542
Base-Backbone interact. energy: 0.217
local terms energy: -148.751755
where:
bonds (distance) C4'-P energy: -21.260
bonds (distance) P-C4' energy: -25.623
flat angles C4'-P-C4' energy: -35.445
flat angles P-C4'-P energy: -23.359
tors. eta vs tors. theta energy: -43.066
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -476.375339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.375339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.701608 (E_RNA)
where:
Base-Base interactions energy: -341.041
where: short stacking energy: -115.454
Base-Backbone interact. energy: 0.803
local terms energy: -136.463566
where:
bonds (distance) C4'-P energy: -27.165
bonds (distance) P-C4' energy: -32.810
flat angles C4'-P-C4' energy: -23.557
flat angles P-C4'-P energy: -18.759
tors. eta vs tors. theta energy: -34.172
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: 7, replica: 5
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -450.816804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.816804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.196032 (E_RNA)
where:
Base-Base interactions energy: -323.767
where: short stacking energy: -132.733
Base-Backbone interact. energy: 0.561
local terms energy: -127.990602
where:
bonds (distance) C4'-P energy: -22.159
bonds (distance) P-C4' energy: -30.957
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -11.825
tors. eta vs tors. theta energy: -31.438
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: 8, replica: 7
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -445.680945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.680945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.005221 (E_RNA)
where:
Base-Base interactions energy: -297.872
where: short stacking energy: -125.754
Base-Backbone interact. energy: -0.278
local terms energy: -147.855783
where:
bonds (distance) C4'-P energy: -30.499
bonds (distance) P-C4' energy: -30.611
flat angles C4'-P-C4' energy: -31.090
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -35.242
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: 9, replica: 4
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -401.954007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.954007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.830552 (E_RNA)
where:
Base-Base interactions energy: -280.968
where: short stacking energy: -111.234
Base-Backbone interact. energy: -1.465
local terms energy: -121.398241
where:
bonds (distance) C4'-P energy: -20.230
bonds (distance) P-C4' energy: -30.938
flat angles C4'-P-C4' energy: -29.096
flat angles P-C4'-P energy: -12.720
tors. eta vs tors. theta energy: -28.415
Dist. restrs. and SS energy: 1.877 (S_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: 120
Temperature: 1.350000
Total energy: -410.973741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.973741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.229148 (E_RNA)
where:
Base-Base interactions energy: -288.625
where: short stacking energy: -107.628
Base-Backbone interact. energy: -0.548
local terms energy: -122.056521
where:
bonds (distance) C4'-P energy: -20.518
bonds (distance) P-C4' energy: -32.193
flat angles C4'-P-C4' energy: -24.245
flat angles P-C4'-P energy: -21.918
tors. eta vs tors. theta energy: -23.183
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -543.935226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.935226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.666758 (E_RNA)
where:
Base-Base interactions energy: -370.013
where: short stacking energy: -155.498
Base-Backbone interact. energy: -0.618
local terms energy: -174.035322
where:
bonds (distance) C4'-P energy: -31.600
bonds (distance) P-C4' energy: -36.068
flat angles C4'-P-C4' energy: -34.919
flat angles P-C4'-P energy: -26.251
tors. eta vs tors. theta energy: -45.198
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -529.914477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.914477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.726899 (E_RNA)
where:
Base-Base interactions energy: -368.453
where: short stacking energy: -154.325
Base-Backbone interact. energy: -0.140
local terms energy: -162.134645
where:
bonds (distance) C4'-P energy: -27.020
bonds (distance) P-C4' energy: -33.578
flat angles C4'-P-C4' energy: -33.169
flat angles P-C4'-P energy: -24.379
tors. eta vs tors. theta energy: -43.988
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: 3, replica: 10
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -512.111913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.111913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.473142 (E_RNA)
where:
Base-Base interactions energy: -350.220
where: short stacking energy: -145.309
Base-Backbone interact. energy: 2.016
local terms energy: -164.269144
where:
bonds (distance) C4'-P energy: -29.828
bonds (distance) P-C4' energy: -36.690
flat angles C4'-P-C4' energy: -37.530
flat angles P-C4'-P energy: -17.242
tors. eta vs tors. theta energy: -42.980
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: 2
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -511.306883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.306883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.892753 (E_RNA)
where:
Base-Base interactions energy: -358.073
where: short stacking energy: -146.082
Base-Backbone interact. energy: 0.286
local terms energy: -154.106327
where:
bonds (distance) C4'-P energy: -31.442
bonds (distance) P-C4' energy: -31.459
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -23.111
tors. eta vs tors. theta energy: -36.889
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -521.639304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.639304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.233290 (E_RNA)
where:
Base-Base interactions energy: -368.743
where: short stacking energy: -140.147
Base-Backbone interact. energy: -1.053
local terms energy: -152.436850
where:
bonds (distance) C4'-P energy: -32.929
bonds (distance) P-C4' energy: -33.539
flat angles C4'-P-C4' energy: -31.020
flat angles P-C4'-P energy: -19.075
tors. eta vs tors. theta energy: -35.873
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -487.335391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.335391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.427055 (E_RNA)
where:
Base-Base interactions energy: -334.374
where: short stacking energy: -146.777
Base-Backbone interact. energy: -1.606
local terms energy: -151.447719
where:
bonds (distance) C4'-P energy: -30.477
bonds (distance) P-C4' energy: -26.149
flat angles C4'-P-C4' energy: -38.420
flat angles P-C4'-P energy: -19.022
tors. eta vs tors. theta energy: -37.379
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: 5
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -449.899335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.899335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.277019 (E_RNA)
where:
Base-Base interactions energy: -316.198
where: short stacking energy: -124.677
Base-Backbone interact. energy: -1.474
local terms energy: -132.605015
where:
bonds (distance) C4'-P energy: -30.280
bonds (distance) P-C4' energy: -26.277
flat angles C4'-P-C4' energy: -26.343
flat angles P-C4'-P energy: -18.648
tors. eta vs tors. theta energy: -31.057
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: 4
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -443.561786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.561786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.909013 (E_RNA)
where:
Base-Base interactions energy: -312.806
where: short stacking energy: -121.595
Base-Backbone interact. energy: -0.296
local terms energy: -130.806680
where:
bonds (distance) C4'-P energy: -30.917
bonds (distance) P-C4' energy: -25.325
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -9.832
tors. eta vs tors. theta energy: -35.859
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -437.944290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.944290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.262681 (E_RNA)
where:
Base-Base interactions energy: -302.204
where: short stacking energy: -118.075
Base-Backbone interact. energy: -0.557
local terms energy: -135.502074
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -26.532
flat angles C4'-P-C4' energy: -31.449
flat angles P-C4'-P energy: -18.976
tors. eta vs tors. theta energy: -33.049
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: 9
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -454.304870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.304870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.605761 (E_RNA)
where:
Base-Base interactions energy: -324.558
where: short stacking energy: -131.425
Base-Backbone interact. energy: 0.796
local terms energy: -130.843249
where:
bonds (distance) C4'-P energy: -23.821
bonds (distance) P-C4' energy: -20.432
flat angles C4'-P-C4' energy: -35.494
flat angles P-C4'-P energy: -14.985
tors. eta vs tors. theta energy: -36.112
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -535.685114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.685114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.166100 (E_RNA)
where:
Base-Base interactions energy: -370.564
where: short stacking energy: -149.254
Base-Backbone interact. energy: -0.334
local terms energy: -165.268302
where:
bonds (distance) C4'-P energy: -27.336
bonds (distance) P-C4' energy: -38.161
flat angles C4'-P-C4' energy: -38.016
flat angles P-C4'-P energy: -19.255
tors. eta vs tors. theta energy: -42.500
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: 2, replica: 1
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -537.763331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.763331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.906750 (E_RNA)
where:
Base-Base interactions energy: -368.506
where: short stacking energy: -158.239
Base-Backbone interact. energy: -0.355
local terms energy: -169.045700
where:
bonds (distance) C4'-P energy: -28.519
bonds (distance) P-C4' energy: -38.740
flat angles C4'-P-C4' energy: -31.864
flat angles P-C4'-P energy: -26.505
tors. eta vs tors. theta energy: -43.417
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -532.669883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.669883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.886644 (E_RNA)
where:
Base-Base interactions energy: -378.581
where: short stacking energy: -147.652
Base-Backbone interact. energy: -0.580
local terms energy: -153.725042
where:
bonds (distance) C4'-P energy: -26.802
bonds (distance) P-C4' energy: -37.821
flat angles C4'-P-C4' energy: -34.451
flat angles P-C4'-P energy: -13.259
tors. eta vs tors. theta energy: -41.391
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -497.215483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.215483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.590247 (E_RNA)
where:
Base-Base interactions energy: -337.879
where: short stacking energy: -145.617
Base-Backbone interact. energy: -0.402
local terms energy: -159.309549
where:
bonds (distance) C4'-P energy: -33.894
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -37.393
flat angles P-C4'-P energy: -19.217
tors. eta vs tors. theta energy: -40.480
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: 3
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -479.782297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.782297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.379857 (E_RNA)
where:
Base-Base interactions energy: -332.708
where: short stacking energy: -133.002
Base-Backbone interact. energy: -0.704
local terms energy: -146.967925
where:
bonds (distance) C4'-P energy: -33.893
bonds (distance) P-C4' energy: -27.131
flat angles C4'-P-C4' energy: -32.071
flat angles P-C4'-P energy: -22.439
tors. eta vs tors. theta energy: -31.434
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: 6, replica: 8
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -494.975237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.975237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.106125 (E_RNA)
where:
Base-Base interactions energy: -346.566
where: short stacking energy: -149.634
Base-Backbone interact. energy: -1.782
local terms energy: -146.757582
where:
bonds (distance) C4'-P energy: -28.659
bonds (distance) P-C4' energy: -25.058
flat angles C4'-P-C4' energy: -28.956
flat angles P-C4'-P energy: -20.559
tors. eta vs tors. theta energy: -43.526
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: 7, replica: 4
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -459.398487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.398487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.628976 (E_RNA)
where:
Base-Base interactions energy: -330.343
where: short stacking energy: -137.725
Base-Backbone interact. energy: -0.386
local terms energy: -128.899442
where:
bonds (distance) C4'-P energy: -18.309
bonds (distance) P-C4' energy: -31.216
flat angles C4'-P-C4' energy: -25.181
flat angles P-C4'-P energy: -20.474
tors. eta vs tors. theta energy: -33.719
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: 5
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -468.690306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.690306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.984770 (E_RNA)
where:
Base-Base interactions energy: -338.305
where: short stacking energy: -135.506
Base-Backbone interact. energy: 1.018
local terms energy: -131.697406
where:
bonds (distance) C4'-P energy: -29.202
bonds (distance) P-C4' energy: -22.160
flat angles C4'-P-C4' energy: -26.243
flat angles P-C4'-P energy: -18.688
tors. eta vs tors. theta energy: -35.405
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: 9, replica: 9
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -437.178180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.178180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.603467 (E_RNA)
where:
Base-Base interactions energy: -308.836
where: short stacking energy: -119.146
Base-Backbone interact. energy: 2.901
local terms energy: -131.668605
where:
bonds (distance) C4'-P energy: -23.373
bonds (distance) P-C4' energy: -26.003
flat angles C4'-P-C4' energy: -32.112
flat angles P-C4'-P energy: -18.884
tors. eta vs tors. theta energy: -31.296
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -437.296574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.296574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.513635 (E_RNA)
where:
Base-Base interactions energy: -320.008
where: short stacking energy: -119.608
Base-Backbone interact. energy: -0.353
local terms energy: -117.152726
where:
bonds (distance) C4'-P energy: -22.232
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -27.350
flat angles P-C4'-P energy: -15.715
tors. eta vs tors. theta energy: -32.100
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: 1, replica: 6
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -535.673317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.673317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.988632 (E_RNA)
where:
Base-Base interactions energy: -363.409
where: short stacking energy: -150.190
Base-Backbone interact. energy: 1.017
local terms energy: -173.595874
where:
bonds (distance) C4'-P energy: -32.431
bonds (distance) P-C4' energy: -35.246
flat angles C4'-P-C4' energy: -35.441
flat angles P-C4'-P energy: -26.072
tors. eta vs tors. theta energy: -44.407
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: 1
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -551.709793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.709793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.092812 (E_RNA)
where:
Base-Base interactions energy: -387.350
where: short stacking energy: -156.978
Base-Backbone interact. energy: -0.222
local terms energy: -164.520617
where:
bonds (distance) C4'-P energy: -33.781
bonds (distance) P-C4' energy: -26.504
flat angles C4'-P-C4' energy: -39.738
flat angles P-C4'-P energy: -24.648
tors. eta vs tors. theta energy: -39.850
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -537.502385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.502385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.623372 (E_RNA)
where:
Base-Base interactions energy: -370.521
where: short stacking energy: -154.134
Base-Backbone interact. energy: -0.633
local terms energy: -166.469710
where:
bonds (distance) C4'-P energy: -34.440
bonds (distance) P-C4' energy: -30.052
flat angles C4'-P-C4' energy: -37.210
flat angles P-C4'-P energy: -25.044
tors. eta vs tors. theta energy: -39.723
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -501.300996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.300996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.481241 (E_RNA)
where:
Base-Base interactions energy: -350.401
where: short stacking energy: -137.150
Base-Backbone interact. energy: 1.104
local terms energy: -152.184370
where:
bonds (distance) C4'-P energy: -29.318
bonds (distance) P-C4' energy: -33.901
flat angles C4'-P-C4' energy: -28.836
flat angles P-C4'-P energy: -29.452
tors. eta vs tors. theta energy: -30.677
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: 10
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -483.451986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.451986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.956692 (E_RNA)
where:
Base-Base interactions energy: -341.454
where: short stacking energy: -137.505
Base-Backbone interact. energy: -0.628
local terms energy: -141.874219
where:
bonds (distance) C4'-P energy: -27.067
bonds (distance) P-C4' energy: -28.704
flat angles C4'-P-C4' energy: -30.381
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -33.109
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: 123
Temperature: 1.150000
Total energy: -483.120205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.120205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.729779 (E_RNA)
where:
Base-Base interactions energy: -336.907
where: short stacking energy: -138.821
Base-Backbone interact. energy: -0.156
local terms energy: -146.667393
where:
bonds (distance) C4'-P energy: -22.154
bonds (distance) P-C4' energy: -26.751
flat angles C4'-P-C4' energy: -38.376
flat angles P-C4'-P energy: -19.145
tors. eta vs tors. theta energy: -40.241
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: 7, replica: 8
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -485.302690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.302690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.654485 (E_RNA)
where:
Base-Base interactions energy: -324.149
where: short stacking energy: -139.923
Base-Backbone interact. energy: -1.328
local terms energy: -160.177773
where:
bonds (distance) C4'-P energy: -32.568
bonds (distance) P-C4' energy: -27.253
flat angles C4'-P-C4' energy: -34.531
flat angles P-C4'-P energy: -24.833
tors. eta vs tors. theta energy: -40.992
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -453.234063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.234063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.666005 (E_RNA)
where:
Base-Base interactions energy: -312.614
where: short stacking energy: -124.926
Base-Backbone interact. energy: -0.644
local terms energy: -140.408318
where:
bonds (distance) C4'-P energy: -30.817
bonds (distance) P-C4' energy: -20.517
flat angles C4'-P-C4' energy: -30.350
flat angles P-C4'-P energy: -20.810
tors. eta vs tors. theta energy: -37.914
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -436.217613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.217613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.501646 (E_RNA)
where:
Base-Base interactions energy: -300.353
where: short stacking energy: -107.189
Base-Backbone interact. energy: -0.874
local terms energy: -135.275226
where:
bonds (distance) C4'-P energy: -21.849
bonds (distance) P-C4' energy: -37.793
flat angles C4'-P-C4' energy: -29.146
flat angles P-C4'-P energy: -19.154
tors. eta vs tors. theta energy: -27.334
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: 10, replica: 7
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -441.438844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.438844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.608984 (E_RNA)
where:
Base-Base interactions energy: -312.091
where: short stacking energy: -120.255
Base-Backbone interact. energy: -0.718
local terms energy: -128.799970
where:
bonds (distance) C4'-P energy: -24.852
bonds (distance) P-C4' energy: -30.412
flat angles C4'-P-C4' energy: -23.437
flat angles P-C4'-P energy: -15.374
tors. eta vs tors. theta energy: -34.726
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: 1, replica: 1
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -541.577611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.577611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.697965 (E_RNA)
where:
Base-Base interactions energy: -387.989
where: short stacking energy: -149.980
Base-Backbone interact. energy: -0.357
local terms energy: -154.351736
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -30.346
flat angles C4'-P-C4' energy: -33.308
flat angles P-C4'-P energy: -22.482
tors. eta vs tors. theta energy: -39.845
Dist. restrs. and SS energy: 1.120 (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: 124
Temperature: 0.950000
Total energy: -531.824253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.824253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.183870 (E_RNA)
where:
Base-Base interactions energy: -361.288
where: short stacking energy: -156.248
Base-Backbone interact. energy: -0.171
local terms energy: -170.725508
where:
bonds (distance) C4'-P energy: -29.827
bonds (distance) P-C4' energy: -35.698
flat angles C4'-P-C4' energy: -38.053
flat angles P-C4'-P energy: -22.251
tors. eta vs tors. theta energy: -44.896
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -525.409012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.409012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.108793 (E_RNA)
where:
Base-Base interactions energy: -366.747
where: short stacking energy: -159.860
Base-Backbone interact. energy: 1.297
local terms energy: -160.658339
where:
bonds (distance) C4'-P energy: -30.485
bonds (distance) P-C4' energy: -32.869
flat angles C4'-P-C4' energy: -34.042
flat angles P-C4'-P energy: -22.679
tors. eta vs tors. theta energy: -40.583
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: 4, replica: 3
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -503.468353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.468353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.770018 (E_RNA)
where:
Base-Base interactions energy: -350.623
where: short stacking energy: -146.935
Base-Backbone interact. energy: -0.845
local terms energy: -152.301747
where:
bonds (distance) C4'-P energy: -34.919
bonds (distance) P-C4' energy: -31.562
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -18.943
tors. eta vs tors. theta energy: -35.299
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -476.143946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.143946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.235808 (E_RNA)
where:
Base-Base interactions energy: -328.406
where: short stacking energy: -135.905
Base-Backbone interact. energy: -0.849
local terms energy: -146.981081
where:
bonds (distance) C4'-P energy: -29.064
bonds (distance) P-C4' energy: -29.877
flat angles C4'-P-C4' energy: -31.446
flat angles P-C4'-P energy: -17.840
tors. eta vs tors. theta energy: -38.754
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: 4
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -482.787096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.787096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.224260 (E_RNA)
where:
Base-Base interactions energy: -332.444
where: short stacking energy: -125.626
Base-Backbone interact. energy: -1.236
local terms energy: -149.544493
where:
bonds (distance) C4'-P energy: -28.564
bonds (distance) P-C4' energy: -31.642
flat angles C4'-P-C4' energy: -35.214
flat angles P-C4'-P energy: -18.537
tors. eta vs tors. theta energy: -35.588
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: 9
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -469.539297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.539297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.947970 (E_RNA)
where:
Base-Base interactions energy: -322.134
where: short stacking energy: -135.575
Base-Backbone interact. energy: -1.625
local terms energy: -146.189527
where:
bonds (distance) C4'-P energy: -31.752
bonds (distance) P-C4' energy: -23.141
flat angles C4'-P-C4' energy: -32.561
flat angles P-C4'-P energy: -20.769
tors. eta vs tors. theta energy: -37.968
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: 8
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -486.501830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.501830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.819254 (E_RNA)
where:
Base-Base interactions energy: -344.785
where: short stacking energy: -141.905
Base-Backbone interact. energy: 1.278
local terms energy: -143.311708
where:
bonds (distance) C4'-P energy: -28.578
bonds (distance) P-C4' energy: -32.458
flat angles C4'-P-C4' energy: -30.903
flat angles P-C4'-P energy: -17.674
tors. eta vs tors. theta energy: -33.699
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: 124
Temperature: 1.300000
Total energy: -443.536556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.536556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.097994 (E_RNA)
where:
Base-Base interactions energy: -303.919
where: short stacking energy: -124.168
Base-Backbone interact. energy: -0.417
local terms energy: -139.761506
where:
bonds (distance) C4'-P energy: -32.299
bonds (distance) P-C4' energy: -34.628
flat angles C4'-P-C4' energy: -27.749
flat angles P-C4'-P energy: -13.644
tors. eta vs tors. theta energy: -31.441
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: 10, replica: 7
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -440.715686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.715686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.890541 (E_RNA)
where:
Base-Base interactions energy: -320.252
where: short stacking energy: -120.166
Base-Backbone interact. energy: -0.299
local terms energy: -120.339154
where:
bonds (distance) C4'-P energy: -25.937
bonds (distance) P-C4' energy: -24.782
flat angles C4'-P-C4' energy: -19.956
flat angles P-C4'-P energy: -14.720
tors. eta vs tors. theta energy: -34.944
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -555.612555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.612555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.071179 (E_RNA)
where:
Base-Base interactions energy: -380.544
where: short stacking energy: -152.266
Base-Backbone interact. energy: 1.433
local terms energy: -176.959772
where:
bonds (distance) C4'-P energy: -37.141
bonds (distance) P-C4' energy: -36.913
flat angles C4'-P-C4' energy: -35.115
flat angles P-C4'-P energy: -21.198
tors. eta vs tors. theta energy: -46.593
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -533.467587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.467587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.837331 (E_RNA)
where:
Base-Base interactions energy: -362.943
where: short stacking energy: -156.347
Base-Backbone interact. energy: 0.023
local terms energy: -170.916921
where:
bonds (distance) C4'-P energy: -35.152
bonds (distance) P-C4' energy: -33.819
flat angles C4'-P-C4' energy: -36.166
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -44.168
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: 3, replica: 2
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -521.289129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.289129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.249681 (E_RNA)
where:
Base-Base interactions energy: -356.396
where: short stacking energy: -149.317
Base-Backbone interact. energy: -0.250
local terms energy: -165.603558
where:
bonds (distance) C4'-P energy: -33.579
bonds (distance) P-C4' energy: -25.725
flat angles C4'-P-C4' energy: -39.487
flat angles P-C4'-P energy: -25.554
tors. eta vs tors. theta energy: -41.258
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -484.645272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.645272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.099364 (E_RNA)
where:
Base-Base interactions energy: -340.462
where: short stacking energy: -141.785
Base-Backbone interact. energy: -0.876
local terms energy: -143.761446
where:
bonds (distance) C4'-P energy: -28.450
bonds (distance) P-C4' energy: -34.841
flat angles C4'-P-C4' energy: -27.751
flat angles P-C4'-P energy: -14.944
tors. eta vs tors. theta energy: -37.775
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: 5, replica: 3
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -486.254254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.254254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.896354 (E_RNA)
where:
Base-Base interactions energy: -333.399
where: short stacking energy: -124.579
Base-Backbone interact. energy: -1.033
local terms energy: -152.464184
where:
bonds (distance) C4'-P energy: -31.769
bonds (distance) P-C4' energy: -28.249
flat angles C4'-P-C4' energy: -32.106
flat angles P-C4'-P energy: -23.229
tors. eta vs tors. theta energy: -37.111
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: 6, replica: 9
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -479.113331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.113331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.141546 (E_RNA)
where:
Base-Base interactions energy: -329.794
where: short stacking energy: -140.330
Base-Backbone interact. energy: 0.105
local terms energy: -150.452664
where:
bonds (distance) C4'-P energy: -30.846
bonds (distance) P-C4' energy: -32.306
flat angles C4'-P-C4' energy: -31.888
flat angles P-C4'-P energy: -17.066
tors. eta vs tors. theta energy: -38.347
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -486.551782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.551782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.804500 (E_RNA)
where:
Base-Base interactions energy: -338.190
where: short stacking energy: -120.935
Base-Backbone interact. energy: 0.624
local terms energy: -149.238910
where:
bonds (distance) C4'-P energy: -29.408
bonds (distance) P-C4' energy: -34.342
flat angles C4'-P-C4' energy: -33.408
flat angles P-C4'-P energy: -22.024
tors. eta vs tors. theta energy: -30.058
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: 8
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -496.559184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.559184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.058302 (E_RNA)
where:
Base-Base interactions energy: -351.704
where: short stacking energy: -126.659
Base-Backbone interact. energy: -1.713
local terms energy: -143.641493
where:
bonds (distance) C4'-P energy: -29.459
bonds (distance) P-C4' energy: -27.200
flat angles C4'-P-C4' energy: -31.755
flat angles P-C4'-P energy: -13.806
tors. eta vs tors. theta energy: -41.421
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: 9, replica: 5
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -440.977929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.977929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.421952 (E_RNA)
where:
Base-Base interactions energy: -294.767
where: short stacking energy: -114.484
Base-Backbone interact. energy: -0.893
local terms energy: -145.762192
where:
bonds (distance) C4'-P energy: -29.668
bonds (distance) P-C4' energy: -32.349
flat angles C4'-P-C4' energy: -29.906
flat angles P-C4'-P energy: -23.602
tors. eta vs tors. theta energy: -30.236
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: 10, replica: 7
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -415.069541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.069541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.393945 (E_RNA)
where:
Base-Base interactions energy: -290.341
where: short stacking energy: -104.427
Base-Backbone interact. energy: -0.531
local terms energy: -125.522499
where:
bonds (distance) C4'-P energy: -27.700
bonds (distance) P-C4' energy: -32.459
flat angles C4'-P-C4' energy: -30.331
flat angles P-C4'-P energy: -12.535
tors. eta vs tors. theta energy: -22.498
Dist. restrs. and SS energy: 1.324 (S_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: 126
Temperature: 0.900000
Total energy: -542.544693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.544693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.882151 (E_RNA)
where:
Base-Base interactions energy: -372.614
where: short stacking energy: -161.848
Base-Backbone interact. energy: -0.697
local terms energy: -169.571657
where:
bonds (distance) C4'-P energy: -30.956
bonds (distance) P-C4' energy: -32.358
flat angles C4'-P-C4' energy: -36.429
flat angles P-C4'-P energy: -22.334
tors. eta vs tors. theta energy: -47.494
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -526.267384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.267384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.564715 (E_RNA)
where:
Base-Base interactions energy: -373.012
where: short stacking energy: -153.716
Base-Backbone interact. energy: -0.628
local terms energy: -152.924720
where:
bonds (distance) C4'-P energy: -31.691
bonds (distance) P-C4' energy: -27.221
flat angles C4'-P-C4' energy: -35.261
flat angles P-C4'-P energy: -13.777
tors. eta vs tors. theta energy: -44.975
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: 2
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -518.461248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.461248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.057562 (E_RNA)
where:
Base-Base interactions energy: -360.678
where: short stacking energy: -143.463
Base-Backbone interact. energy: -0.053
local terms energy: -158.326942
where:
bonds (distance) C4'-P energy: -26.377
bonds (distance) P-C4' energy: -36.222
flat angles C4'-P-C4' energy: -36.761
flat angles P-C4'-P energy: -19.854
tors. eta vs tors. theta energy: -39.112
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: 10
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -469.779318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.779318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.489755 (E_RNA)
where:
Base-Base interactions energy: -330.024
where: short stacking energy: -132.683
Base-Backbone interact. energy: -0.213
local terms energy: -140.252537
where:
bonds (distance) C4'-P energy: -32.031
bonds (distance) P-C4' energy: -32.796
flat angles C4'-P-C4' energy: -25.846
flat angles P-C4'-P energy: -19.288
tors. eta vs tors. theta energy: -30.292
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: 5, replica: 3
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -499.572042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.572042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.034144 (E_RNA)
where:
Base-Base interactions energy: -354.086
where: short stacking energy: -143.460
Base-Backbone interact. energy: -1.181
local terms energy: -144.767115
where:
bonds (distance) C4'-P energy: -30.779
bonds (distance) P-C4' energy: -23.564
flat angles C4'-P-C4' energy: -29.609
flat angles P-C4'-P energy: -21.159
tors. eta vs tors. theta energy: -39.656
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: 9
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -482.521886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.521886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.360120 (E_RNA)
where:
Base-Base interactions energy: -340.941
where: short stacking energy: -145.244
Base-Backbone interact. energy: -0.821
local terms energy: -141.598432
where:
bonds (distance) C4'-P energy: -33.590
bonds (distance) P-C4' energy: -28.882
flat angles C4'-P-C4' energy: -28.259
flat angles P-C4'-P energy: -14.959
tors. eta vs tors. theta energy: -35.908
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: 8
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -459.818952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.818952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.313767 (E_RNA)
where:
Base-Base interactions energy: -318.031
where: short stacking energy: -115.698
Base-Backbone interact. energy: -0.733
local terms energy: -141.549638
where:
bonds (distance) C4'-P energy: -28.097
bonds (distance) P-C4' energy: -33.190
flat angles C4'-P-C4' energy: -27.094
flat angles P-C4'-P energy: -23.502
tors. eta vs tors. theta energy: -29.665
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -445.785195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.785195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.684400 (E_RNA)
where:
Base-Base interactions energy: -305.659
where: short stacking energy: -125.371
Base-Backbone interact. energy: -0.936
local terms energy: -145.089778
where:
bonds (distance) C4'-P energy: -34.940
bonds (distance) P-C4' energy: -34.898
flat angles C4'-P-C4' energy: -28.228
flat angles P-C4'-P energy: -14.744
tors. eta vs tors. theta energy: -32.279
Dist. restrs. and SS energy: 5.899 (S_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: 126
Temperature: 1.300000
Total energy: -437.608110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.608110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.202632 (E_RNA)
where:
Base-Base interactions energy: -308.698
where: short stacking energy: -107.503
Base-Backbone interact. energy: -0.730
local terms energy: -128.774143
where:
bonds (distance) C4'-P energy: -25.427
bonds (distance) P-C4' energy: -31.545
flat angles C4'-P-C4' energy: -24.623
flat angles P-C4'-P energy: -21.296
tors. eta vs tors. theta energy: -25.884
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: 126
Temperature: 1.350000
Total energy: -449.374808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.374808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.853168 (E_RNA)
where:
Base-Base interactions energy: -320.688
where: short stacking energy: -124.469
Base-Backbone interact. energy: -1.033
local terms energy: -128.132894
where:
bonds (distance) C4'-P energy: -23.443
bonds (distance) P-C4' energy: -19.465
flat angles C4'-P-C4' energy: -33.979
flat angles P-C4'-P energy: -21.479
tors. eta vs tors. theta energy: -29.767
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -541.091033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.091033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.175984 (E_RNA)
where:
Base-Base interactions energy: -364.346
where: short stacking energy: -151.532
Base-Backbone interact. energy: -0.348
local terms energy: -176.481155
where:
bonds (distance) C4'-P energy: -32.273
bonds (distance) P-C4' energy: -37.169
flat angles C4'-P-C4' energy: -34.866
flat angles P-C4'-P energy: -28.044
tors. eta vs tors. theta energy: -44.128
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -530.514940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.514940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.773261 (E_RNA)
where:
Base-Base interactions energy: -370.802
where: short stacking energy: -156.148
Base-Backbone interact. energy: -0.476
local terms energy: -159.495210
where:
bonds (distance) C4'-P energy: -28.081
bonds (distance) P-C4' energy: -31.492
flat angles C4'-P-C4' energy: -34.051
flat angles P-C4'-P energy: -23.006
tors. eta vs tors. theta energy: -42.864
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: 6
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -506.634310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.634310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.798490 (E_RNA)
where:
Base-Base interactions energy: -355.733
where: short stacking energy: -137.291
Base-Backbone interact. energy: 0.285
local terms energy: -151.349929
where:
bonds (distance) C4'-P energy: -34.890
bonds (distance) P-C4' energy: -32.630
flat angles C4'-P-C4' energy: -32.778
flat angles P-C4'-P energy: -15.047
tors. eta vs tors. theta energy: -36.005
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: 3
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -503.204249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.204249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.650592 (E_RNA)
where:
Base-Base interactions energy: -359.556
where: short stacking energy: -143.165
Base-Backbone interact. energy: -0.243
local terms energy: -143.850880
where:
bonds (distance) C4'-P energy: -23.978
bonds (distance) P-C4' energy: -25.522
flat angles C4'-P-C4' energy: -35.811
flat angles P-C4'-P energy: -20.525
tors. eta vs tors. theta energy: -38.015
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: 127
Temperature: 1.100000
Total energy: -481.133478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.133478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.753244 (E_RNA)
where:
Base-Base interactions energy: -333.388
where: short stacking energy: -129.220
Base-Backbone interact. energy: 0.291
local terms energy: -148.656561
where:
bonds (distance) C4'-P energy: -29.882
bonds (distance) P-C4' energy: -34.281
flat angles C4'-P-C4' energy: -31.314
flat angles P-C4'-P energy: -15.526
tors. eta vs tors. theta energy: -37.654
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -487.529303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.529303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.710890 (E_RNA)
where:
Base-Base interactions energy: -346.110
where: short stacking energy: -141.449
Base-Backbone interact. energy: -0.671
local terms energy: -140.930511
where:
bonds (distance) C4'-P energy: -21.755
bonds (distance) P-C4' energy: -26.485
flat angles C4'-P-C4' energy: -34.213
flat angles P-C4'-P energy: -15.647
tors. eta vs tors. theta energy: -42.831
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: 9
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -471.406934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.406934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.837000 (E_RNA)
where:
Base-Base interactions energy: -324.604
where: short stacking energy: -127.538
Base-Backbone interact. energy: -0.541
local terms energy: -146.692289
where:
bonds (distance) C4'-P energy: -34.932
bonds (distance) P-C4' energy: -20.266
flat angles C4'-P-C4' energy: -33.059
flat angles P-C4'-P energy: -18.295
tors. eta vs tors. theta energy: -40.140
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: 8, replica: 7
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -447.737399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.737399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.149118 (E_RNA)
where:
Base-Base interactions energy: -314.479
where: short stacking energy: -118.139
Base-Backbone interact. energy: -0.977
local terms energy: -132.693435
where:
bonds (distance) C4'-P energy: -27.733
bonds (distance) P-C4' energy: -27.118
flat angles C4'-P-C4' energy: -28.899
flat angles P-C4'-P energy: -21.657
tors. eta vs tors. theta energy: -27.286
Dist. restrs. and SS energy: 0.412 (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: 4
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -428.425489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.425489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.189624 (E_RNA)
where:
Base-Base interactions energy: -288.574
where: short stacking energy: -107.668
Base-Backbone interact. energy: 1.846
local terms energy: -149.461648
where:
bonds (distance) C4'-P energy: -26.346
bonds (distance) P-C4' energy: -37.896
flat angles C4'-P-C4' energy: -33.002
flat angles P-C4'-P energy: -24.020
tors. eta vs tors. theta energy: -28.198
Dist. restrs. and SS energy: 7.764 (S_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: -439.052463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.052463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.440622 (E_RNA)
where:
Base-Base interactions energy: -305.330
where: short stacking energy: -113.460
Base-Backbone interact. energy: -0.803
local terms energy: -133.307294
where:
bonds (distance) C4'-P energy: -30.258
bonds (distance) P-C4' energy: -23.685
flat angles C4'-P-C4' energy: -26.212
flat angles P-C4'-P energy: -22.544
tors. eta vs tors. theta energy: -30.608
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -539.205670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.205670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.563427 (E_RNA)
where:
Base-Base interactions energy: -373.496
where: short stacking energy: -158.928
Base-Backbone interact. energy: 0.128
local terms energy: -166.195783
where:
bonds (distance) C4'-P energy: -33.880
bonds (distance) P-C4' energy: -38.376
flat angles C4'-P-C4' energy: -31.098
flat angles P-C4'-P energy: -16.679
tors. eta vs tors. theta energy: -46.162
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: 2
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -535.686796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.686796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.983780 (E_RNA)
where:
Base-Base interactions energy: -382.847
where: short stacking energy: -147.916
Base-Backbone interact. energy: -0.493
local terms energy: -152.644017
where:
bonds (distance) C4'-P energy: -24.192
bonds (distance) P-C4' energy: -29.386
flat angles C4'-P-C4' energy: -32.894
flat angles P-C4'-P energy: -24.901
tors. eta vs tors. theta energy: -41.271
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: 6
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -499.712328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.712328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.341201 (E_RNA)
where:
Base-Base interactions energy: -339.222
where: short stacking energy: -127.955
Base-Backbone interact. energy: -0.352
local terms energy: -160.767556
where:
bonds (distance) C4'-P energy: -38.120
bonds (distance) P-C4' energy: -34.655
flat angles C4'-P-C4' energy: -32.480
flat angles P-C4'-P energy: -19.166
tors. eta vs tors. theta energy: -36.347
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: 4, replica: 3
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -509.717437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.717437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.151145 (E_RNA)
where:
Base-Base interactions energy: -360.596
where: short stacking energy: -137.703
Base-Backbone interact. energy: -0.442
local terms energy: -149.113488
where:
bonds (distance) C4'-P energy: -30.200
bonds (distance) P-C4' energy: -29.333
flat angles C4'-P-C4' energy: -37.042
flat angles P-C4'-P energy: -12.639
tors. eta vs tors. theta energy: -39.899
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: 5, replica: 8
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -498.237850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.237850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.784529 (E_RNA)
where:
Base-Base interactions energy: -353.602
where: short stacking energy: -142.809
Base-Backbone interact. energy: -0.684
local terms energy: -144.499267
where:
bonds (distance) C4'-P energy: -19.336
bonds (distance) P-C4' energy: -27.509
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -21.253
tors. eta vs tors. theta energy: -43.956
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: 6, replica: 10
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -467.625249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.625249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.760489 (E_RNA)
where:
Base-Base interactions energy: -320.450
where: short stacking energy: -128.820
Base-Backbone interact. energy: -1.437
local terms energy: -145.873042
where:
bonds (distance) C4'-P energy: -29.564
bonds (distance) P-C4' energy: -26.702
flat angles C4'-P-C4' energy: -34.768
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -32.451
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -467.559597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.559597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.796345 (E_RNA)
where:
Base-Base interactions energy: -332.572
where: short stacking energy: -138.960
Base-Backbone interact. energy: 0.169
local terms energy: -135.392472
where:
bonds (distance) C4'-P energy: -21.190
bonds (distance) P-C4' energy: -34.453
flat angles C4'-P-C4' energy: -28.435
flat angles P-C4'-P energy: -14.223
tors. eta vs tors. theta energy: -37.092
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: 8, replica: 7
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -456.222376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.222376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.367503 (E_RNA)
where:
Base-Base interactions energy: -321.492
where: short stacking energy: -125.265
Base-Backbone interact. energy: -0.346
local terms energy: -134.529614
where:
bonds (distance) C4'-P energy: -33.860
bonds (distance) P-C4' energy: -24.513
flat angles C4'-P-C4' energy: -30.832
flat angles P-C4'-P energy: -15.662
tors. eta vs tors. theta energy: -29.662
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -428.147516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.147516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.151542 (E_RNA)
where:
Base-Base interactions energy: -311.594
where: short stacking energy: -118.078
Base-Backbone interact. energy: -0.844
local terms energy: -122.713719
where:
bonds (distance) C4'-P energy: -20.545
bonds (distance) P-C4' energy: -33.051
flat angles C4'-P-C4' energy: -27.598
flat angles P-C4'-P energy: -13.866
tors. eta vs tors. theta energy: -27.653
Dist. restrs. and SS energy: 7.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -415.818636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.818636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.749221 (E_RNA)
where:
Base-Base interactions energy: -289.904
where: short stacking energy: -111.404
Base-Backbone interact. energy: -0.490
local terms energy: -126.355454
where:
bonds (distance) C4'-P energy: -34.004
bonds (distance) P-C4' energy: -26.961
flat angles C4'-P-C4' energy: -32.111
flat angles P-C4'-P energy: -8.940
tors. eta vs tors. theta energy: -24.339
Dist. restrs. and SS energy: 0.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -547.478998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.478998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.907771 (E_RNA)
where:
Base-Base interactions energy: -380.710
where: short stacking energy: -148.954
Base-Backbone interact. energy: -0.573
local terms energy: -166.625019
where:
bonds (distance) C4'-P energy: -29.860
bonds (distance) P-C4' energy: -32.022
flat angles C4'-P-C4' energy: -37.344
flat angles P-C4'-P energy: -22.227
tors. eta vs tors. theta energy: -45.172
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -522.697320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.697320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.000699 (E_RNA)
where:
Base-Base interactions energy: -375.960
where: short stacking energy: -150.639
Base-Backbone interact. energy: -0.002
local terms energy: -147.038992
where:
bonds (distance) C4'-P energy: -25.459
bonds (distance) P-C4' energy: -30.573
flat angles C4'-P-C4' energy: -33.075
flat angles P-C4'-P energy: -19.356
tors. eta vs tors. theta energy: -38.576
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: 129
Temperature: 1.000000
Total energy: -513.920015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.920015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.295040 (E_RNA)
where:
Base-Base interactions energy: -358.835
where: short stacking energy: -149.664
Base-Backbone interact. energy: -1.172
local terms energy: -154.288815
where:
bonds (distance) C4'-P energy: -35.553
bonds (distance) P-C4' energy: -31.752
flat angles C4'-P-C4' energy: -29.710
flat angles P-C4'-P energy: -17.367
tors. eta vs tors. theta energy: -39.907
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -520.506583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.506583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.738634 (E_RNA)
where:
Base-Base interactions energy: -363.594
where: short stacking energy: -140.425
Base-Backbone interact. energy: -0.516
local terms energy: -156.628263
where:
bonds (distance) C4'-P energy: -32.992
bonds (distance) P-C4' energy: -32.063
flat angles C4'-P-C4' energy: -30.759
flat angles P-C4'-P energy: -20.353
tors. eta vs tors. theta energy: -40.460
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: 129
Temperature: 1.100000
Total energy: -508.627030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.627030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.728332 (E_RNA)
where:
Base-Base interactions energy: -349.763
where: short stacking energy: -142.094
Base-Backbone interact. energy: -0.513
local terms energy: -158.452477
where:
bonds (distance) C4'-P energy: -31.739
bonds (distance) P-C4' energy: -40.502
flat angles C4'-P-C4' energy: -31.195
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -36.841
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -485.163647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.163647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.353824 (E_RNA)
where:
Base-Base interactions energy: -340.655
where: short stacking energy: -130.315
Base-Backbone interact. energy: 0.059
local terms energy: -144.757910
where:
bonds (distance) C4'-P energy: -26.731
bonds (distance) P-C4' energy: -31.002
flat angles C4'-P-C4' energy: -36.946
flat angles P-C4'-P energy: -16.845
tors. eta vs tors. theta energy: -33.234
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: 10
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -451.104458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.104458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.504011 (E_RNA)
where:
Base-Base interactions energy: -300.168
where: short stacking energy: -121.528
Base-Backbone interact. energy: -1.778
local terms energy: -149.558534
where:
bonds (distance) C4'-P energy: -29.813
bonds (distance) P-C4' energy: -32.329
flat angles C4'-P-C4' energy: -29.553
flat angles P-C4'-P energy: -21.477
tors. eta vs tors. theta energy: -36.386
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: 8, replica: 7
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -443.310593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.310593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.528095 (E_RNA)
where:
Base-Base interactions energy: -312.553
where: short stacking energy: -127.883
Base-Backbone interact. energy: -0.741
local terms energy: -130.234175
where:
bonds (distance) C4'-P energy: -21.246
bonds (distance) P-C4' energy: -27.827
flat angles C4'-P-C4' energy: -32.507
flat angles P-C4'-P energy: -14.666
tors. eta vs tors. theta energy: -33.987
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: 9, replica: 4
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -434.056103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.056103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.726000 (E_RNA)
where:
Base-Base interactions energy: -304.555
where: short stacking energy: -114.211
Base-Backbone interact. energy: 2.168
local terms energy: -132.338634
where:
bonds (distance) C4'-P energy: -22.396
bonds (distance) P-C4' energy: -26.585
flat angles C4'-P-C4' energy: -27.502
flat angles P-C4'-P energy: -20.141
tors. eta vs tors. theta energy: -35.714
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: 10, replica: 5
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -434.260445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.260445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.856513 (E_RNA)
where:
Base-Base interactions energy: -295.460
where: short stacking energy: -120.398
Base-Backbone interact. energy: -0.837
local terms energy: -139.560215
where:
bonds (distance) C4'-P energy: -29.710
bonds (distance) P-C4' energy: -36.513
flat angles C4'-P-C4' energy: -27.750
flat angles P-C4'-P energy: -13.811
tors. eta vs tors. theta energy: -31.776
Dist. restrs. and SS energy: 1.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -552.215370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.215370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.686041 (E_RNA)
where:
Base-Base interactions energy: -385.463
where: short stacking energy: -150.730
Base-Backbone interact. energy: -0.549
local terms energy: -166.674646
where:
bonds (distance) C4'-P energy: -34.638
bonds (distance) P-C4' energy: -35.446
flat angles C4'-P-C4' energy: -35.471
flat angles P-C4'-P energy: -16.512
tors. eta vs tors. theta energy: -44.607
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: 2, replica: 6
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -523.531645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.531645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.636369 (E_RNA)
where:
Base-Base interactions energy: -358.728
where: short stacking energy: -157.520
Base-Backbone interact. energy: -0.612
local terms energy: -164.296444
where:
bonds (distance) C4'-P energy: -28.594
bonds (distance) P-C4' energy: -33.133
flat angles C4'-P-C4' energy: -38.071
flat angles P-C4'-P energy: -26.259
tors. eta vs tors. theta energy: -38.240
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -529.416677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.416677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.900492 (E_RNA)
where:
Base-Base interactions energy: -369.411
where: short stacking energy: -152.686
Base-Backbone interact. energy: -0.522
local terms energy: -159.967939
where:
bonds (distance) C4'-P energy: -30.285
bonds (distance) P-C4' energy: -31.654
flat angles C4'-P-C4' energy: -33.429
flat angles P-C4'-P energy: -22.666
tors. eta vs tors. theta energy: -41.934
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: 4, replica: 8
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -508.324975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.324975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.541055 (E_RNA)
where:
Base-Base interactions energy: -349.847
where: short stacking energy: -125.677
Base-Backbone interact. energy: -1.111
local terms energy: -157.583103
where:
bonds (distance) C4'-P energy: -33.313
bonds (distance) P-C4' energy: -37.151
flat angles C4'-P-C4' energy: -34.183
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -34.798
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -507.330926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.330926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.417687 (E_RNA)
where:
Base-Base interactions energy: -356.619
where: short stacking energy: -145.012
Base-Backbone interact. energy: -0.577
local terms energy: -150.221552
where:
bonds (distance) C4'-P energy: -32.465
bonds (distance) P-C4' energy: -37.179
flat angles C4'-P-C4' energy: -26.803
flat angles P-C4'-P energy: -19.843
tors. eta vs tors. theta energy: -33.931
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -486.769043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.769043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.223932 (E_RNA)
where:
Base-Base interactions energy: -349.291
where: short stacking energy: -140.158
Base-Backbone interact. energy: 0.125
local terms energy: -138.057569
where:
bonds (distance) C4'-P energy: -29.244
bonds (distance) P-C4' energy: -24.863
flat angles C4'-P-C4' energy: -28.684
flat angles P-C4'-P energy: -19.983
tors. eta vs tors. theta energy: -35.283
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: 10
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -456.027076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.027076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.344458 (E_RNA)
where:
Base-Base interactions energy: -315.566
where: short stacking energy: -126.141
Base-Backbone interact. energy: -0.346
local terms energy: -140.432245
where:
bonds (distance) C4'-P energy: -20.906
bonds (distance) P-C4' energy: -33.357
flat angles C4'-P-C4' energy: -31.900
flat angles P-C4'-P energy: -19.073
tors. eta vs tors. theta energy: -35.196
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: 8, replica: 7
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -445.276602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.276602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.084313 (E_RNA)
where:
Base-Base interactions energy: -309.646
where: short stacking energy: -114.108
Base-Backbone interact. energy: -0.125
local terms energy: -136.312468
where:
bonds (distance) C4'-P energy: -29.129
bonds (distance) P-C4' energy: -32.183
flat angles C4'-P-C4' energy: -26.481
flat angles P-C4'-P energy: -19.102
tors. eta vs tors. theta energy: -29.417
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: 9, replica: 5
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -422.780896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.780896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.138351 (E_RNA)
where:
Base-Base interactions energy: -311.186
where: short stacking energy: -111.120
Base-Backbone interact. energy: 0.207
local terms energy: -112.159168
where:
bonds (distance) C4'-P energy: -18.789
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -26.822
flat angles P-C4'-P energy: -19.155
tors. eta vs tors. theta energy: -18.912
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -414.261637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.261637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.172110 (E_RNA)
where:
Base-Base interactions energy: -294.615
where: short stacking energy: -96.064
Base-Backbone interact. energy: -0.345
local terms energy: -125.212005
where:
bonds (distance) C4'-P energy: -27.844
bonds (distance) P-C4' energy: -24.672
flat angles C4'-P-C4' energy: -28.714
flat angles P-C4'-P energy: -28.978
tors. eta vs tors. theta energy: -15.004
Dist. restrs. and SS energy: 5.910 (S_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: 131
Temperature: 0.900000
Total energy: -545.821313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.821313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.198907 (E_RNA)
where:
Base-Base interactions energy: -385.650
where: short stacking energy: -157.030
Base-Backbone interact. energy: -0.536
local terms energy: -160.012607
where:
bonds (distance) C4'-P energy: -26.575
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -39.321
flat angles P-C4'-P energy: -22.680
tors. eta vs tors. theta energy: -42.083
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: 2, replica: 2
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -527.716283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.716283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.540694 (E_RNA)
where:
Base-Base interactions energy: -372.086
where: short stacking energy: -153.027
Base-Backbone interact. energy: -0.791
local terms energy: -155.663408
where:
bonds (distance) C4'-P energy: -27.413
bonds (distance) P-C4' energy: -24.334
flat angles C4'-P-C4' energy: -38.167
flat angles P-C4'-P energy: -21.347
tors. eta vs tors. theta energy: -44.403
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -502.099884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.099884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.209695 (E_RNA)
where:
Base-Base interactions energy: -352.771
where: short stacking energy: -143.070
Base-Backbone interact. energy: -2.225
local terms energy: -147.213972
where:
bonds (distance) C4'-P energy: -22.599
bonds (distance) P-C4' energy: -31.927
flat angles C4'-P-C4' energy: -32.607
flat angles P-C4'-P energy: -23.909
tors. eta vs tors. theta energy: -36.171
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: 4, replica: 8
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -506.261031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.261031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.498839 (E_RNA)
where:
Base-Base interactions energy: -355.868
where: short stacking energy: -143.316
Base-Backbone interact. energy: -0.446
local terms energy: -150.184611
where:
bonds (distance) C4'-P energy: -29.762
bonds (distance) P-C4' energy: -30.601
flat angles C4'-P-C4' energy: -35.636
flat angles P-C4'-P energy: -16.036
tors. eta vs tors. theta energy: -38.150
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -494.767502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.767502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.879090 (E_RNA)
where:
Base-Base interactions energy: -340.996
where: short stacking energy: -138.247
Base-Backbone interact. energy: -0.128
local terms energy: -153.755504
where:
bonds (distance) C4'-P energy: -31.436
bonds (distance) P-C4' energy: -29.010
flat angles C4'-P-C4' energy: -34.135
flat angles P-C4'-P energy: -24.206
tors. eta vs tors. theta energy: -34.968
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -463.656935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.656935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.918623 (E_RNA)
where:
Base-Base interactions energy: -319.009
where: short stacking energy: -128.097
Base-Backbone interact. energy: -0.059
local terms energy: -144.851166
where:
bonds (distance) C4'-P energy: -23.278
bonds (distance) P-C4' energy: -32.419
flat angles C4'-P-C4' energy: -34.099
flat angles P-C4'-P energy: -23.266
tors. eta vs tors. theta energy: -31.789
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: 3
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -473.043142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.043142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.503566 (E_RNA)
where:
Base-Base interactions energy: -334.320
where: short stacking energy: -133.250
Base-Backbone interact. energy: -0.778
local terms energy: -138.404939
where:
bonds (distance) C4'-P energy: -25.106
bonds (distance) P-C4' energy: -24.494
flat angles C4'-P-C4' energy: -34.457
flat angles P-C4'-P energy: -20.385
tors. eta vs tors. theta energy: -33.964
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: 5
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -434.194250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.194250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.900122 (E_RNA)
where:
Base-Base interactions energy: -301.760
where: short stacking energy: -106.934
Base-Backbone interact. energy: -1.077
local terms energy: -132.063415
where:
bonds (distance) C4'-P energy: -26.184
bonds (distance) P-C4' energy: -28.535
flat angles C4'-P-C4' energy: -28.932
flat angles P-C4'-P energy: -19.278
tors. eta vs tors. theta energy: -29.134
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: 9, replica: 7
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -431.057736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.057736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.297918 (E_RNA)
where:
Base-Base interactions energy: -300.482
where: short stacking energy: -115.450
Base-Backbone interact. energy: 1.383
local terms energy: -132.198184
where:
bonds (distance) C4'-P energy: -26.495
bonds (distance) P-C4' energy: -27.441
flat angles C4'-P-C4' energy: -30.510
flat angles P-C4'-P energy: -18.278
tors. eta vs tors. theta energy: -29.474
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -400.214517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.214517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.871342 (E_RNA)
where:
Base-Base interactions energy: -287.365
where: short stacking energy: -108.904
Base-Backbone interact. energy: -2.185
local terms energy: -114.321284
where:
bonds (distance) C4'-P energy: -25.039
bonds (distance) P-C4' energy: -21.306
flat angles C4'-P-C4' energy: -26.821
flat angles P-C4'-P energy: -12.032
tors. eta vs tors. theta energy: -29.124
Dist. restrs. and SS energy: 3.657 (S_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: 132
Temperature: 0.900000
Total energy: -538.654133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.654133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.073281 (E_RNA)
where:
Base-Base interactions energy: -371.576
where: short stacking energy: -158.112
Base-Backbone interact. energy: -1.478
local terms energy: -166.019284
where:
bonds (distance) C4'-P energy: -29.183
bonds (distance) P-C4' energy: -29.312
flat angles C4'-P-C4' energy: -37.781
flat angles P-C4'-P energy: -26.184
tors. eta vs tors. theta energy: -43.559
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: 2, replica: 1
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -545.308746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.308746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.897746 (E_RNA)
where:
Base-Base interactions energy: -380.741
where: short stacking energy: -147.178
Base-Backbone interact. energy: -0.965
local terms energy: -164.191968
where:
bonds (distance) C4'-P energy: -30.600
bonds (distance) P-C4' energy: -35.966
flat angles C4'-P-C4' energy: -37.670
flat angles P-C4'-P energy: -18.443
tors. eta vs tors. theta energy: -41.514
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: 3, replica: 8
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -517.560280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.560280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.825990 (E_RNA)
where:
Base-Base interactions energy: -359.516
where: short stacking energy: -162.265
Base-Backbone interact. energy: -0.475
local terms energy: -157.835188
where:
bonds (distance) C4'-P energy: -32.619
bonds (distance) P-C4' energy: -27.587
flat angles C4'-P-C4' energy: -35.934
flat angles P-C4'-P energy: -18.891
tors. eta vs tors. theta energy: -42.805
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: 6
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -509.516542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.516542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.054672 (E_RNA)
where:
Base-Base interactions energy: -363.898
where: short stacking energy: -144.240
Base-Backbone interact. energy: -0.861
local terms energy: -145.295896
where:
bonds (distance) C4'-P energy: -34.857
bonds (distance) P-C4' energy: -29.441
flat angles C4'-P-C4' energy: -25.431
flat angles P-C4'-P energy: -18.912
tors. eta vs tors. theta energy: -36.656
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: 5, replica: 10
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -476.815121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.815121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.529212 (E_RNA)
where:
Base-Base interactions energy: -326.428
where: short stacking energy: -128.798
Base-Backbone interact. energy: -1.264
local terms energy: -149.837123
where:
bonds (distance) C4'-P energy: -31.354
bonds (distance) P-C4' energy: -32.714
flat angles C4'-P-C4' energy: -37.354
flat angles P-C4'-P energy: -16.220
tors. eta vs tors. theta energy: -32.196
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: 9
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -476.735597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.735597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.993038 (E_RNA)
where:
Base-Base interactions energy: -344.089
where: short stacking energy: -127.745
Base-Backbone interact. energy: 1.885
local terms energy: -134.788706
where:
bonds (distance) C4'-P energy: -24.279
bonds (distance) P-C4' energy: -28.246
flat angles C4'-P-C4' energy: -30.038
flat angles P-C4'-P energy: -18.882
tors. eta vs tors. theta energy: -33.343
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: 7, replica: 5
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -448.898785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.898785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.564268 (E_RNA)
where:
Base-Base interactions energy: -314.665
where: short stacking energy: -121.413
Base-Backbone interact. energy: 0.937
local terms energy: -135.836073
where:
bonds (distance) C4'-P energy: -28.406
bonds (distance) P-C4' energy: -30.883
flat angles C4'-P-C4' energy: -31.374
flat angles P-C4'-P energy: -11.287
tors. eta vs tors. theta energy: -33.887
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: 8, replica: 3
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -461.507916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.507916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.918050 (E_RNA)
where:
Base-Base interactions energy: -333.351
where: short stacking energy: -135.986
Base-Backbone interact. energy: 2.003
local terms energy: -130.569508
where:
bonds (distance) C4'-P energy: -18.506
bonds (distance) P-C4' energy: -34.138
flat angles C4'-P-C4' energy: -26.232
flat angles P-C4'-P energy: -15.480
tors. eta vs tors. theta energy: -36.213
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -437.978460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.978460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.427384 (E_RNA)
where:
Base-Base interactions energy: -298.697
where: short stacking energy: -125.247
Base-Backbone interact. energy: -0.931
local terms energy: -143.799171
where:
bonds (distance) C4'-P energy: -30.833
bonds (distance) P-C4' energy: -33.810
flat angles C4'-P-C4' energy: -27.547
flat angles P-C4'-P energy: -15.917
tors. eta vs tors. theta energy: -35.692
Dist. restrs. and SS energy: 5.449 (S_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: 132
Temperature: 1.350000
Total energy: -410.265488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.265488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.595572 (E_RNA)
where:
Base-Base interactions energy: -294.075
where: short stacking energy: -119.578
Base-Backbone interact. energy: 4.841
local terms energy: -121.361805
where:
bonds (distance) C4'-P energy: -28.797
bonds (distance) P-C4' energy: -20.739
flat angles C4'-P-C4' energy: -26.320
flat angles P-C4'-P energy: -13.239
tors. eta vs tors. theta energy: -32.267
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: 2
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -547.851590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.851590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.464675 (E_RNA)
where:
Base-Base interactions energy: -368.210
where: short stacking energy: -155.076
Base-Backbone interact. energy: 2.626
local terms energy: -182.880354
where:
bonds (distance) C4'-P energy: -34.220
bonds (distance) P-C4' energy: -31.911
flat angles C4'-P-C4' energy: -40.652
flat angles P-C4'-P energy: -29.955
tors. eta vs tors. theta energy: -46.143
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: 2, replica: 1
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -540.216098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.216098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.427369 (E_RNA)
where:
Base-Base interactions energy: -374.008
where: short stacking energy: -154.663
Base-Backbone interact. energy: -1.351
local terms energy: -165.068820
where:
bonds (distance) C4'-P energy: -31.940
bonds (distance) P-C4' energy: -31.823
flat angles C4'-P-C4' energy: -36.818
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -41.519
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: 8
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -514.386384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.386384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.748078 (E_RNA)
where:
Base-Base interactions energy: -364.063
where: short stacking energy: -150.860
Base-Backbone interact. energy: -0.655
local terms energy: -150.029928
where:
bonds (distance) C4'-P energy: -24.155
bonds (distance) P-C4' energy: -30.022
flat angles C4'-P-C4' energy: -35.909
flat angles P-C4'-P energy: -14.174
tors. eta vs tors. theta energy: -45.770
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -487.397759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.397759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.855302 (E_RNA)
where:
Base-Base interactions energy: -335.826
where: short stacking energy: -129.682
Base-Backbone interact. energy: -0.583
local terms energy: -151.446174
where:
bonds (distance) C4'-P energy: -33.478
bonds (distance) P-C4' energy: -32.135
flat angles C4'-P-C4' energy: -34.721
flat angles P-C4'-P energy: -20.872
tors. eta vs tors. theta energy: -30.239
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -479.115780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.115780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.859621 (E_RNA)
where:
Base-Base interactions energy: -336.286
where: short stacking energy: -133.414
Base-Backbone interact. energy: -0.807
local terms energy: -142.766260
where:
bonds (distance) C4'-P energy: -26.296
bonds (distance) P-C4' energy: -29.215
flat angles C4'-P-C4' energy: -31.869
flat angles P-C4'-P energy: -23.598
tors. eta vs tors. theta energy: -31.789
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: 9
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -475.847540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.847540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.318630 (E_RNA)
where:
Base-Base interactions energy: -324.063
where: short stacking energy: -123.905
Base-Backbone interact. energy: 0.299
local terms energy: -152.554549
where:
bonds (distance) C4'-P energy: -29.530
bonds (distance) P-C4' energy: -30.806
flat angles C4'-P-C4' energy: -32.851
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -39.186
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -453.439650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.439650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.055551 (E_RNA)
where:
Base-Base interactions energy: -320.818
where: short stacking energy: -135.087
Base-Backbone interact. energy: -0.680
local terms energy: -132.557408
where:
bonds (distance) C4'-P energy: -31.762
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -27.188
flat angles P-C4'-P energy: -12.716
tors. eta vs tors. theta energy: -31.832
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -458.394662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.394662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.082561 (E_RNA)
where:
Base-Base interactions energy: -320.039
where: short stacking energy: -113.595
Base-Backbone interact. energy: 3.871
local terms energy: -142.914555
where:
bonds (distance) C4'-P energy: -31.234
bonds (distance) P-C4' energy: -39.072
flat angles C4'-P-C4' energy: -27.356
flat angles P-C4'-P energy: -16.185
tors. eta vs tors. theta energy: -29.067
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -444.619214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.619214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.898294 (E_RNA)
where:
Base-Base interactions energy: -304.692
where: short stacking energy: -121.184
Base-Backbone interact. energy: 0.346
local terms energy: -140.552929
where:
bonds (distance) C4'-P energy: -28.810
bonds (distance) P-C4' energy: -28.257
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -20.457
tors. eta vs tors. theta energy: -30.699
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -412.898407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.898407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.468969 (E_RNA)
where:
Base-Base interactions energy: -291.092
where: short stacking energy: -111.840
Base-Backbone interact. energy: 0.215
local terms energy: -122.591774
where:
bonds (distance) C4'-P energy: -27.870
bonds (distance) P-C4' energy: -30.139
flat angles C4'-P-C4' energy: -25.645
flat angles P-C4'-P energy: -15.404
tors. eta vs tors. theta energy: -23.534
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: 2
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -541.507851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.507851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.760247 (E_RNA)
where:
Base-Base interactions energy: -375.170
where: short stacking energy: -162.247
Base-Backbone interact. energy: 1.148
local terms energy: -167.738761
where:
bonds (distance) C4'-P energy: -26.969
bonds (distance) P-C4' energy: -34.792
flat angles C4'-P-C4' energy: -36.244
flat angles P-C4'-P energy: -24.409
tors. eta vs tors. theta energy: -45.324
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: 2, replica: 1
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -531.843961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.843961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.236450 (E_RNA)
where:
Base-Base interactions energy: -368.081
where: short stacking energy: -145.414
Base-Backbone interact. energy: -1.025
local terms energy: -163.129903
where:
bonds (distance) C4'-P energy: -35.668
bonds (distance) P-C4' energy: -35.984
flat angles C4'-P-C4' energy: -28.088
flat angles P-C4'-P energy: -24.554
tors. eta vs tors. theta energy: -38.836
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: 3, replica: 8
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -532.574352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.574352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.762517 (E_RNA)
where:
Base-Base interactions energy: -363.134
where: short stacking energy: -137.977
Base-Backbone interact. energy: -0.240
local terms energy: -169.388808
where:
bonds (distance) C4'-P energy: -34.497
bonds (distance) P-C4' energy: -36.533
flat angles C4'-P-C4' energy: -36.142
flat angles P-C4'-P energy: -23.844
tors. eta vs tors. theta energy: -38.373
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -500.881549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.881549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.252416 (E_RNA)
where:
Base-Base interactions energy: -352.579
where: short stacking energy: -139.693
Base-Backbone interact. energy: 0.074
local terms energy: -148.747647
where:
bonds (distance) C4'-P energy: -30.444
bonds (distance) P-C4' energy: -24.425
flat angles C4'-P-C4' energy: -35.297
flat angles P-C4'-P energy: -22.779
tors. eta vs tors. theta energy: -35.802
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: 9
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -500.062818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.062818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.143630 (E_RNA)
where:
Base-Base interactions energy: -345.853
where: short stacking energy: -130.867
Base-Backbone interact. energy: -0.381
local terms energy: -153.909756
where:
bonds (distance) C4'-P energy: -29.608
bonds (distance) P-C4' energy: -39.239
flat angles C4'-P-C4' energy: -33.358
flat angles P-C4'-P energy: -20.159
tors. eta vs tors. theta energy: -31.546
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -452.231987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.231987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.368816 (E_RNA)
where:
Base-Base interactions energy: -316.196
where: short stacking energy: -122.423
Base-Backbone interact. energy: -0.576
local terms energy: -138.597210
where:
bonds (distance) C4'-P energy: -30.700
bonds (distance) P-C4' energy: -25.531
flat angles C4'-P-C4' energy: -30.469
flat angles P-C4'-P energy: -23.989
tors. eta vs tors. theta energy: -27.908
Dist. restrs. and SS energy: 3.137 (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: 4
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -474.505219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.505219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.000916 (E_RNA)
where:
Base-Base interactions energy: -328.783
where: short stacking energy: -132.092
Base-Backbone interact. energy: -1.945
local terms energy: -144.273588
where:
bonds (distance) C4'-P energy: -33.591
bonds (distance) P-C4' energy: -26.297
flat angles C4'-P-C4' energy: -30.408
flat angles P-C4'-P energy: -14.459
tors. eta vs tors. theta energy: -39.519
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: 5
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -455.826501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.826501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.967092 (E_RNA)
where:
Base-Base interactions energy: -316.208
where: short stacking energy: -124.038
Base-Backbone interact. energy: -0.727
local terms energy: -139.031817
where:
bonds (distance) C4'-P energy: -28.627
bonds (distance) P-C4' energy: -29.722
flat angles C4'-P-C4' energy: -31.920
flat angles P-C4'-P energy: -18.107
tors. eta vs tors. theta energy: -30.655
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -440.620212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.620212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.902632 (E_RNA)
where:
Base-Base interactions energy: -312.855
where: short stacking energy: -113.916
Base-Backbone interact. energy: -0.575
local terms energy: -127.472744
where:
bonds (distance) C4'-P energy: -27.828
bonds (distance) P-C4' energy: -21.636
flat angles C4'-P-C4' energy: -32.554
flat angles P-C4'-P energy: -14.864
tors. eta vs tors. theta energy: -30.591
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -393.703108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.703108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.183221 (E_RNA)
where:
Base-Base interactions energy: -275.626
where: short stacking energy: -100.353
Base-Backbone interact. energy: -0.989
local terms energy: -117.567970
where:
bonds (distance) C4'-P energy: -25.493
bonds (distance) P-C4' energy: -29.167
flat angles C4'-P-C4' energy: -22.752
flat angles P-C4'-P energy: -11.490
tors. eta vs tors. theta energy: -28.666
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: 1, replica: 2
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -551.285623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.285623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.206513 (E_RNA)
where:
Base-Base interactions energy: -383.345
where: short stacking energy: -153.915
Base-Backbone interact. energy: -0.039
local terms energy: -168.823187
where:
bonds (distance) C4'-P energy: -34.101
bonds (distance) P-C4' energy: -28.678
flat angles C4'-P-C4' energy: -38.869
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -44.564
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -533.076055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.076055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.248553 (E_RNA)
where:
Base-Base interactions energy: -374.154
where: short stacking energy: -155.712
Base-Backbone interact. energy: -0.444
local terms energy: -158.650161
where:
bonds (distance) C4'-P energy: -26.153
bonds (distance) P-C4' energy: -33.791
flat angles C4'-P-C4' energy: -36.593
flat angles P-C4'-P energy: -20.492
tors. eta vs tors. theta energy: -41.621
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: 1
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -512.403241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.403241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.512677 (E_RNA)
where:
Base-Base interactions energy: -346.548
where: short stacking energy: -146.375
Base-Backbone interact. energy: -0.340
local terms energy: -165.624919
where:
bonds (distance) C4'-P energy: -33.179
bonds (distance) P-C4' energy: -37.275
flat angles C4'-P-C4' energy: -33.516
flat angles P-C4'-P energy: -24.798
tors. eta vs tors. theta energy: -36.857
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -510.610531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.610531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.731710 (E_RNA)
where:
Base-Base interactions energy: -359.636
where: short stacking energy: -134.573
Base-Backbone interact. energy: -1.435
local terms energy: -149.660810
where:
bonds (distance) C4'-P energy: -27.517
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -29.676
flat angles P-C4'-P energy: -23.513
tors. eta vs tors. theta energy: -39.835
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -492.294796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.294796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.526777 (E_RNA)
where:
Base-Base interactions energy: -349.263
where: short stacking energy: -129.256
Base-Backbone interact. energy: 0.216
local terms energy: -143.480099
where:
bonds (distance) C4'-P energy: -21.540
bonds (distance) P-C4' energy: -32.485
flat angles C4'-P-C4' energy: -36.319
flat angles P-C4'-P energy: -17.539
tors. eta vs tors. theta energy: -35.597
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -492.262006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.262006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.067488 (E_RNA)
where:
Base-Base interactions energy: -337.277
where: short stacking energy: -139.272
Base-Backbone interact. energy: -0.856
local terms energy: -154.934149
where:
bonds (distance) C4'-P energy: -31.081
bonds (distance) P-C4' energy: -34.260
flat angles C4'-P-C4' energy: -30.010
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -35.588
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: 7, replica: 10
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -444.059280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.059280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.477266 (E_RNA)
where:
Base-Base interactions energy: -309.714
where: short stacking energy: -108.883
Base-Backbone interact. energy: 0.545
local terms energy: -139.307941
where:
bonds (distance) C4'-P energy: -29.898
bonds (distance) P-C4' energy: -28.442
flat angles C4'-P-C4' energy: -31.709
flat angles P-C4'-P energy: -25.857
tors. eta vs tors. theta energy: -23.402
Dist. restrs. and SS energy: 4.418 (S_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: 135
Temperature: 1.250000
Total energy: -451.830695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.830695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.049739 (E_RNA)
where:
Base-Base interactions energy: -319.651
where: short stacking energy: -130.200
Base-Backbone interact. energy: -0.472
local terms energy: -131.927310
where:
bonds (distance) C4'-P energy: -29.749
bonds (distance) P-C4' energy: -24.532
flat angles C4'-P-C4' energy: -23.605
flat angles P-C4'-P energy: -17.990
tors. eta vs tors. theta energy: -36.052
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -448.201466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.201466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.899880 (E_RNA)
where:
Base-Base interactions energy: -323.040
where: short stacking energy: -129.964
Base-Backbone interact. energy: -0.194
local terms energy: -125.665270
where:
bonds (distance) C4'-P energy: -22.988
bonds (distance) P-C4' energy: -23.200
flat angles C4'-P-C4' energy: -32.420
flat angles P-C4'-P energy: -16.332
tors. eta vs tors. theta energy: -30.724
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: 10, replica: 7
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -406.474273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.474273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.140521 (E_RNA)
where:
Base-Base interactions energy: -280.081
where: short stacking energy: -104.331
Base-Backbone interact. energy: -0.333
local terms energy: -126.726833
where:
bonds (distance) C4'-P energy: -33.375
bonds (distance) P-C4' energy: -27.644
flat angles C4'-P-C4' energy: -24.450
flat angles P-C4'-P energy: -16.058
tors. eta vs tors. theta energy: -25.201
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: 1, replica: 2
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -560.224943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.224943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.469320 (E_RNA)
where:
Base-Base interactions energy: -390.939
where: short stacking energy: -153.363
Base-Backbone interact. energy: -1.098
local terms energy: -168.431913
where:
bonds (distance) C4'-P energy: -28.314
bonds (distance) P-C4' energy: -38.045
flat angles C4'-P-C4' energy: -37.369
flat angles P-C4'-P energy: -24.605
tors. eta vs tors. theta energy: -40.099
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: 8
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -538.950129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.950129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.165693 (E_RNA)
where:
Base-Base interactions energy: -371.749
where: short stacking energy: -149.123
Base-Backbone interact. energy: -0.157
local terms energy: -167.258993
where:
bonds (distance) C4'-P energy: -27.365
bonds (distance) P-C4' energy: -35.793
flat angles C4'-P-C4' energy: -34.261
flat angles P-C4'-P energy: -25.397
tors. eta vs tors. theta energy: -44.444
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: 1
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -510.919878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.919878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.599026 (E_RNA)
where:
Base-Base interactions energy: -351.058
where: short stacking energy: -146.344
Base-Backbone interact. energy: -0.596
local terms energy: -159.944873
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -31.424
flat angles C4'-P-C4' energy: -34.034
flat angles P-C4'-P energy: -22.737
tors. eta vs tors. theta energy: -43.921
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -525.850959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.850959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.152535 (E_RNA)
where:
Base-Base interactions energy: -361.407
where: short stacking energy: -145.456
Base-Backbone interact. energy: -1.094
local terms energy: -163.651436
where:
bonds (distance) C4'-P energy: -27.648
bonds (distance) P-C4' energy: -35.069
flat angles C4'-P-C4' energy: -35.568
flat angles P-C4'-P energy: -25.716
tors. eta vs tors. theta energy: -39.651
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -495.779172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.779172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.242410 (E_RNA)
where:
Base-Base interactions energy: -337.421
where: short stacking energy: -148.174
Base-Backbone interact. energy: -1.120
local terms energy: -157.701821
where:
bonds (distance) C4'-P energy: -33.848
bonds (distance) P-C4' energy: -33.925
flat angles C4'-P-C4' energy: -32.337
flat angles P-C4'-P energy: -20.502
tors. eta vs tors. theta energy: -37.090
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: 4
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -480.159846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.159846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.889035 (E_RNA)
where:
Base-Base interactions energy: -323.380
where: short stacking energy: -126.067
Base-Backbone interact. energy: -0.987
local terms energy: -156.522001
where:
bonds (distance) C4'-P energy: -32.597
bonds (distance) P-C4' energy: -24.834
flat angles C4'-P-C4' energy: -35.890
flat angles P-C4'-P energy: -21.889
tors. eta vs tors. theta energy: -41.311
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: 7, replica: 3
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -463.115719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.115719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.437696 (E_RNA)
where:
Base-Base interactions energy: -322.722
where: short stacking energy: -123.295
Base-Backbone interact. energy: 1.941
local terms energy: -142.656770
where:
bonds (distance) C4'-P energy: -25.219
bonds (distance) P-C4' energy: -26.329
flat angles C4'-P-C4' energy: -30.267
flat angles P-C4'-P energy: -26.531
tors. eta vs tors. theta energy: -34.311
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: 10
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -444.218630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.218630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.817779 (E_RNA)
where:
Base-Base interactions energy: -309.758
where: short stacking energy: -120.159
Base-Backbone interact. energy: -0.861
local terms energy: -137.198840
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -26.717
flat angles C4'-P-C4' energy: -32.886
flat angles P-C4'-P energy: -21.201
tors. eta vs tors. theta energy: -33.524
Dist. restrs. and SS energy: 3.599 (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: 5
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -423.616676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.616676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.030030 (E_RNA)
where:
Base-Base interactions energy: -299.517
where: short stacking energy: -109.327
Base-Backbone interact. energy: 0.525
local terms energy: -125.038027
where:
bonds (distance) C4'-P energy: -28.546
bonds (distance) P-C4' energy: -30.439
flat angles C4'-P-C4' energy: -26.970
flat angles P-C4'-P energy: -13.716
tors. eta vs tors. theta energy: -25.366
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: 10, replica: 7
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -423.167784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.167784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.949659 (E_RNA)
where:
Base-Base interactions energy: -295.452
where: short stacking energy: -104.903
Base-Backbone interact. energy: 0.537
local terms energy: -129.033882
where:
bonds (distance) C4'-P energy: -31.037
bonds (distance) P-C4' energy: -27.711
flat angles C4'-P-C4' energy: -22.987
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -23.493
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: 2
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -553.307153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.307153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.379926 (E_RNA)
where:
Base-Base interactions energy: -384.108
where: short stacking energy: -151.073
Base-Backbone interact. energy: -0.314
local terms energy: -168.957875
where:
bonds (distance) C4'-P energy: -27.379
bonds (distance) P-C4' energy: -35.387
flat angles C4'-P-C4' energy: -37.240
flat angles P-C4'-P energy: -24.714
tors. eta vs tors. theta energy: -44.237
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -543.977010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.977010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.430160 (E_RNA)
where:
Base-Base interactions energy: -375.951
where: short stacking energy: -151.813
Base-Backbone interact. energy: -0.542
local terms energy: -167.937063
where:
bonds (distance) C4'-P energy: -31.879
bonds (distance) P-C4' energy: -30.885
flat angles C4'-P-C4' energy: -40.475
flat angles P-C4'-P energy: -23.586
tors. eta vs tors. theta energy: -41.112
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -518.990964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.990964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.340901 (E_RNA)
where:
Base-Base interactions energy: -356.481
where: short stacking energy: -153.088
Base-Backbone interact. energy: -0.422
local terms energy: -162.437397
where:
bonds (distance) C4'-P energy: -34.704
bonds (distance) P-C4' energy: -30.119
flat angles C4'-P-C4' energy: -35.221
flat angles P-C4'-P energy: -18.379
tors. eta vs tors. theta energy: -44.014
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -505.803116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.803116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.482700 (E_RNA)
where:
Base-Base interactions energy: -367.238
where: short stacking energy: -143.013
Base-Backbone interact. energy: 1.171
local terms energy: -140.415756
where:
bonds (distance) C4'-P energy: -20.918
bonds (distance) P-C4' energy: -27.804
flat angles C4'-P-C4' energy: -37.719
flat angles P-C4'-P energy: -13.561
tors. eta vs tors. theta energy: -40.413
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: 5, replica: 6
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -484.704890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.704890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.188340 (E_RNA)
where:
Base-Base interactions energy: -329.717
where: short stacking energy: -134.437
Base-Backbone interact. energy: 0.983
local terms energy: -156.454104
where:
bonds (distance) C4'-P energy: -33.160
bonds (distance) P-C4' energy: -30.730
flat angles C4'-P-C4' energy: -34.238
flat angles P-C4'-P energy: -22.250
tors. eta vs tors. theta energy: -36.077
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -471.745431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.745431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.824291 (E_RNA)
where:
Base-Base interactions energy: -329.030
where: short stacking energy: -128.517
Base-Backbone interact. energy: -0.712
local terms energy: -142.082129
where:
bonds (distance) C4'-P energy: -25.944
bonds (distance) P-C4' energy: -30.135
flat angles C4'-P-C4' energy: -37.607
flat angles P-C4'-P energy: -16.386
tors. eta vs tors. theta energy: -32.010
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -463.724437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.724437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.567631 (E_RNA)
where:
Base-Base interactions energy: -336.492
where: short stacking energy: -130.848
Base-Backbone interact. energy: -0.564
local terms energy: -127.511882
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -27.457
flat angles C4'-P-C4' energy: -30.727
flat angles P-C4'-P energy: -13.308
tors. eta vs tors. theta energy: -29.478
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -437.970626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.970626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.050523 (E_RNA)
where:
Base-Base interactions energy: -292.803
where: short stacking energy: -115.254
Base-Backbone interact. energy: -0.711
local terms energy: -145.535887
where:
bonds (distance) C4'-P energy: -29.365
bonds (distance) P-C4' energy: -30.614
flat angles C4'-P-C4' energy: -33.288
flat angles P-C4'-P energy: -23.609
tors. eta vs tors. theta energy: -28.660
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: 9, replica: 10
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -442.391199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.391199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.383842 (E_RNA)
where:
Base-Base interactions energy: -316.224
where: short stacking energy: -126.797
Base-Backbone interact. energy: 2.724
local terms energy: -129.883927
where:
bonds (distance) C4'-P energy: -28.862
bonds (distance) P-C4' energy: -24.875
flat angles C4'-P-C4' energy: -23.789
flat angles P-C4'-P energy: -15.019
tors. eta vs tors. theta energy: -37.339
Dist. restrs. and SS energy: 0.993 (S_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: 137
Temperature: 1.350000
Total energy: -421.447048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.447048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.710830 (E_RNA)
where:
Base-Base interactions energy: -292.601
where: short stacking energy: -108.308
Base-Backbone interact. energy: -1.546
local terms energy: -127.564415
where:
bonds (distance) C4'-P energy: -28.372
bonds (distance) P-C4' energy: -32.996
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -12.525
tors. eta vs tors. theta energy: -23.083
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: 8
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -543.725038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.725038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.154306 (E_RNA)
where:
Base-Base interactions energy: -386.264
where: short stacking energy: -145.520
Base-Backbone interact. energy: -1.008
local terms energy: -156.882445
where:
bonds (distance) C4'-P energy: -30.387
bonds (distance) P-C4' energy: -33.128
flat angles C4'-P-C4' energy: -32.874
flat angles P-C4'-P energy: -19.488
tors. eta vs tors. theta energy: -41.005
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -534.783876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.783876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.142088 (E_RNA)
where:
Base-Base interactions energy: -367.453
where: short stacking energy: -150.014
Base-Backbone interact. energy: -0.408
local terms energy: -167.281059
where:
bonds (distance) C4'-P energy: -31.760
bonds (distance) P-C4' energy: -33.686
flat angles C4'-P-C4' energy: -35.336
flat angles P-C4'-P energy: -21.581
tors. eta vs tors. theta energy: -44.918
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: 9
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -511.228987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.228987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.803442 (E_RNA)
where:
Base-Base interactions energy: -360.223
where: short stacking energy: -136.436
Base-Backbone interact. energy: 0.894
local terms energy: -152.473994
where:
bonds (distance) C4'-P energy: -31.268
bonds (distance) P-C4' energy: -32.233
flat angles C4'-P-C4' energy: -34.788
flat angles P-C4'-P energy: -19.043
tors. eta vs tors. theta energy: -35.142
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: 1
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -508.634023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.634023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.562094 (E_RNA)
where:
Base-Base interactions energy: -342.926
where: short stacking energy: -143.790
Base-Backbone interact. energy: -1.165
local terms energy: -165.470990
where:
bonds (distance) C4'-P energy: -30.623
bonds (distance) P-C4' energy: -33.307
flat angles C4'-P-C4' energy: -38.580
flat angles P-C4'-P energy: -22.923
tors. eta vs tors. theta energy: -40.037
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -462.917765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.917765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.296787 (E_RNA)
where:
Base-Base interactions energy: -306.431
where: short stacking energy: -120.828
Base-Backbone interact. energy: -1.556
local terms energy: -155.310320
where:
bonds (distance) C4'-P energy: -28.197
bonds (distance) P-C4' energy: -32.691
flat angles C4'-P-C4' energy: -37.911
flat angles P-C4'-P energy: -24.871
tors. eta vs tors. theta energy: -31.641
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: 6, replica: 3
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -465.066403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.066403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.899562 (E_RNA)
where:
Base-Base interactions energy: -322.964
where: short stacking energy: -127.944
Base-Backbone interact. energy: -0.596
local terms energy: -142.339791
where:
bonds (distance) C4'-P energy: -24.470
bonds (distance) P-C4' energy: -28.250
flat angles C4'-P-C4' energy: -30.361
flat angles P-C4'-P energy: -22.821
tors. eta vs tors. theta energy: -36.438
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: 7, replica: 4
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -456.730390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.730390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.133678 (E_RNA)
where:
Base-Base interactions energy: -315.824
where: short stacking energy: -120.384
Base-Backbone interact. energy: -1.763
local terms energy: -139.546735
where:
bonds (distance) C4'-P energy: -30.458
bonds (distance) P-C4' energy: -31.345
flat angles C4'-P-C4' energy: -25.833
flat angles P-C4'-P energy: -20.284
tors. eta vs tors. theta energy: -31.626
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: 5
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -434.240922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.240922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.425349 (E_RNA)
where:
Base-Base interactions energy: -303.913
where: short stacking energy: -124.169
Base-Backbone interact. energy: -1.709
local terms energy: -128.802881
where:
bonds (distance) C4'-P energy: -23.885
bonds (distance) P-C4' energy: -30.220
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -14.151
tors. eta vs tors. theta energy: -31.347
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: 10
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -415.482775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.482775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.109679 (E_RNA)
where:
Base-Base interactions energy: -299.103
where: short stacking energy: -115.572
Base-Backbone interact. energy: -0.918
local terms energy: -116.088943
where:
bonds (distance) C4'-P energy: -24.090
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -17.207
flat angles P-C4'-P energy: -17.787
tors. eta vs tors. theta energy: -27.655
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: 10, replica: 7
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -406.425646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.425646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.733567 (E_RNA)
where:
Base-Base interactions energy: -282.784
where: short stacking energy: -108.543
Base-Backbone interact. energy: -0.606
local terms energy: -123.344144
where:
bonds (distance) C4'-P energy: -22.998
bonds (distance) P-C4' energy: -26.686
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -20.294
tors. eta vs tors. theta energy: -24.998
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -548.776277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.776277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.048174 (E_RNA)
where:
Base-Base interactions energy: -371.912
where: short stacking energy: -154.510
Base-Backbone interact. energy: -0.264
local terms energy: -176.872341
where:
bonds (distance) C4'-P energy: -35.363
bonds (distance) P-C4' energy: -32.025
flat angles C4'-P-C4' energy: -34.410
flat angles P-C4'-P energy: -27.335
tors. eta vs tors. theta energy: -47.739
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -525.309846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.309846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.519702 (E_RNA)
where:
Base-Base interactions energy: -373.273
where: short stacking energy: -141.793
Base-Backbone interact. energy: -0.689
local terms energy: -151.557553
where:
bonds (distance) C4'-P energy: -32.985
bonds (distance) P-C4' energy: -30.912
flat angles C4'-P-C4' energy: -30.905
flat angles P-C4'-P energy: -20.454
tors. eta vs tors. theta energy: -36.302
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: 139
Temperature: 1.000000
Total energy: -532.929218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.929218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.494940 (E_RNA)
where:
Base-Base interactions energy: -366.886
where: short stacking energy: -158.572
Base-Backbone interact. energy: -0.488
local terms energy: -166.121143
where:
bonds (distance) C4'-P energy: -30.606
bonds (distance) P-C4' energy: -35.554
flat angles C4'-P-C4' energy: -34.751
flat angles P-C4'-P energy: -23.054
tors. eta vs tors. theta energy: -42.156
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: 4, replica: 1
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -528.866931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.866931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.825067 (E_RNA)
where:
Base-Base interactions energy: -366.269
where: short stacking energy: -137.204
Base-Backbone interact. energy: -0.990
local terms energy: -162.565994
where:
bonds (distance) C4'-P energy: -28.737
bonds (distance) P-C4' energy: -31.054
flat angles C4'-P-C4' energy: -38.438
flat angles P-C4'-P energy: -24.975
tors. eta vs tors. theta energy: -39.363
Dist. restrs. and SS energy: 0.958 (S_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: 139
Temperature: 1.100000
Total energy: -473.916939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.916939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.487818 (E_RNA)
where:
Base-Base interactions energy: -330.951
where: short stacking energy: -132.167
Base-Backbone interact. energy: -0.275
local terms energy: -143.262015
where:
bonds (distance) C4'-P energy: -25.043
bonds (distance) P-C4' energy: -30.866
flat angles C4'-P-C4' energy: -30.259
flat angles P-C4'-P energy: -22.925
tors. eta vs tors. theta energy: -34.169
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: 6, replica: 3
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -480.719632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.719632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.073443 (E_RNA)
where:
Base-Base interactions energy: -328.740
where: short stacking energy: -130.639
Base-Backbone interact. energy: -1.165
local terms energy: -151.169120
where:
bonds (distance) C4'-P energy: -34.323
bonds (distance) P-C4' energy: -21.255
flat angles C4'-P-C4' energy: -37.464
flat angles P-C4'-P energy: -23.548
tors. eta vs tors. theta energy: -34.580
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: 7, replica: 4
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -451.340763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.340763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.803454 (E_RNA)
where:
Base-Base interactions energy: -315.540
where: short stacking energy: -114.691
Base-Backbone interact. energy: -1.048
local terms energy: -135.214798
where:
bonds (distance) C4'-P energy: -28.474
bonds (distance) P-C4' energy: -25.702
flat angles C4'-P-C4' energy: -33.151
flat angles P-C4'-P energy: -13.568
tors. eta vs tors. theta energy: -34.320
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -438.623839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.623839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.203263 (E_RNA)
where:
Base-Base interactions energy: -312.483
where: short stacking energy: -130.300
Base-Backbone interact. energy: 2.092
local terms energy: -128.812027
where:
bonds (distance) C4'-P energy: -28.335
bonds (distance) P-C4' energy: -23.757
flat angles C4'-P-C4' energy: -27.508
flat angles P-C4'-P energy: -23.113
tors. eta vs tors. theta energy: -26.099
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -428.146694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.146694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.787501 (E_RNA)
where:
Base-Base interactions energy: -296.063
where: short stacking energy: -116.692
Base-Backbone interact. energy: 0.858
local terms energy: -133.581605
where:
bonds (distance) C4'-P energy: -24.795
bonds (distance) P-C4' energy: -31.441
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -20.911
tors. eta vs tors. theta energy: -26.568
Dist. restrs. and SS energy: 0.641 (S_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: 139
Temperature: 1.350000
Total energy: -432.170758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.170758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.655890 (E_RNA)
where:
Base-Base interactions energy: -314.521
where: short stacking energy: -127.989
Base-Backbone interact. energy: -1.336
local terms energy: -116.798441
where:
bonds (distance) C4'-P energy: -18.000
bonds (distance) P-C4' energy: -28.273
flat angles C4'-P-C4' energy: -24.477
flat angles P-C4'-P energy: -14.569
tors. eta vs tors. theta energy: -31.479
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -555.186952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.186952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.465684 (E_RNA)
where:
Base-Base interactions energy: -392.717
where: short stacking energy: -131.541
Base-Backbone interact. energy: -0.749
local terms energy: -161.999037
where:
bonds (distance) C4'-P energy: -30.543
bonds (distance) P-C4' energy: -39.747
flat angles C4'-P-C4' energy: -38.616
flat angles P-C4'-P energy: -16.296
tors. eta vs tors. theta energy: -36.797
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: 9
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -522.571129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.571129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.923335 (E_RNA)
where:
Base-Base interactions energy: -367.742
where: short stacking energy: -142.123
Base-Backbone interact. energy: 0.100
local terms energy: -155.281124
where:
bonds (distance) C4'-P energy: -28.731
bonds (distance) P-C4' energy: -28.556
flat angles C4'-P-C4' energy: -37.865
flat angles P-C4'-P energy: -18.735
tors. eta vs tors. theta energy: -41.394
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: 1
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -530.433525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.433525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.768620 (E_RNA)
where:
Base-Base interactions energy: -374.813
where: short stacking energy: -147.613
Base-Backbone interact. energy: -0.755
local terms energy: -157.200901
where:
bonds (distance) C4'-P energy: -27.530
bonds (distance) P-C4' energy: -34.878
flat angles C4'-P-C4' energy: -34.785
flat angles P-C4'-P energy: -23.373
tors. eta vs tors. theta energy: -36.634
Dist. restrs. and SS energy: 2.335 (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: 2
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -516.028175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.028175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.437912 (E_RNA)
where:
Base-Base interactions energy: -357.391
where: short stacking energy: -146.226
Base-Backbone interact. energy: -0.447
local terms energy: -158.600126
where:
bonds (distance) C4'-P energy: -33.309
bonds (distance) P-C4' energy: -32.697
flat angles C4'-P-C4' energy: -33.376
flat angles P-C4'-P energy: -16.377
tors. eta vs tors. theta energy: -42.840
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -476.303856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.303856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.957075 (E_RNA)
where:
Base-Base interactions energy: -327.256
where: short stacking energy: -124.011
Base-Backbone interact. energy: -0.938
local terms energy: -148.763519
where:
bonds (distance) C4'-P energy: -33.590
bonds (distance) P-C4' energy: -30.403
flat angles C4'-P-C4' energy: -31.256
flat angles P-C4'-P energy: -20.025
tors. eta vs tors. theta energy: -33.490
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -473.473295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.473295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.897046 (E_RNA)
where:
Base-Base interactions energy: -333.529
where: short stacking energy: -141.365
Base-Backbone interact. energy: 4.880
local terms energy: -145.247968
where:
bonds (distance) C4'-P energy: -32.792
bonds (distance) P-C4' energy: -22.352
flat angles C4'-P-C4' energy: -31.007
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -34.692
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: 5
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -454.922125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.922125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.693533 (E_RNA)
where:
Base-Base interactions energy: -320.579
where: short stacking energy: -130.757
Base-Backbone interact. energy: -0.640
local terms energy: -134.475134
where:
bonds (distance) C4'-P energy: -22.388
bonds (distance) P-C4' energy: -17.265
flat angles C4'-P-C4' energy: -34.352
flat angles P-C4'-P energy: -22.127
tors. eta vs tors. theta energy: -38.343
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -469.804942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.804942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.103322 (E_RNA)
where:
Base-Base interactions energy: -334.055
where: short stacking energy: -130.732
Base-Backbone interact. energy: -1.330
local terms energy: -134.717986
where:
bonds (distance) C4'-P energy: -26.229
bonds (distance) P-C4' energy: -23.372
flat angles C4'-P-C4' energy: -31.215
flat angles P-C4'-P energy: -21.860
tors. eta vs tors. theta energy: -32.042
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: 7
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -448.236484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.236484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.737767 (E_RNA)
where:
Base-Base interactions energy: -314.082
where: short stacking energy: -116.499
Base-Backbone interact. energy: -0.597
local terms energy: -135.059081
where:
bonds (distance) C4'-P energy: -29.872
bonds (distance) P-C4' energy: -27.293
flat angles C4'-P-C4' energy: -32.771
flat angles P-C4'-P energy: -13.044
tors. eta vs tors. theta energy: -32.080
Dist. restrs. and SS energy: 1.501 (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: 10
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -409.347406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.347406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.372380 (E_RNA)
where:
Base-Base interactions energy: -284.872
where: short stacking energy: -113.886
Base-Backbone interact. energy: -0.776
local terms energy: -125.724836
where:
bonds (distance) C4'-P energy: -23.022
bonds (distance) P-C4' energy: -30.246
flat angles C4'-P-C4' energy: -27.819
flat angles P-C4'-P energy: -14.980
tors. eta vs tors. theta energy: -29.658
Dist. restrs. and SS energy: 2.025 (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: 8
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -547.101771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.101771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.445502 (E_RNA)
where:
Base-Base interactions energy: -376.404
where: short stacking energy: -140.879
Base-Backbone interact. energy: -1.084
local terms energy: -169.958129
where:
bonds (distance) C4'-P energy: -33.148
bonds (distance) P-C4' energy: -28.924
flat angles C4'-P-C4' energy: -40.822
flat angles P-C4'-P energy: -28.067
tors. eta vs tors. theta energy: -38.996
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: 2, replica: 1
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -542.026198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.026198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.717127 (E_RNA)
where:
Base-Base interactions energy: -373.998
where: short stacking energy: -143.356
Base-Backbone interact. energy: -1.243
local terms energy: -167.476929
where:
bonds (distance) C4'-P energy: -36.629
bonds (distance) P-C4' energy: -31.347
flat angles C4'-P-C4' energy: -34.583
flat angles P-C4'-P energy: -21.297
tors. eta vs tors. theta energy: -43.621
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: 3, replica: 9
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -519.095335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.095335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.861188 (E_RNA)
where:
Base-Base interactions energy: -356.780
where: short stacking energy: -138.822
Base-Backbone interact. energy: -0.193
local terms energy: -162.888375
where:
bonds (distance) C4'-P energy: -32.509
bonds (distance) P-C4' energy: -33.560
flat angles C4'-P-C4' energy: -35.815
flat angles P-C4'-P energy: -18.359
tors. eta vs tors. theta energy: -42.646
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: 4, replica: 2
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -519.785013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.785013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.620674 (E_RNA)
where:
Base-Base interactions energy: -364.474
where: short stacking energy: -143.676
Base-Backbone interact. energy: 0.133
local terms energy: -156.279216
where:
bonds (distance) C4'-P energy: -31.923
bonds (distance) P-C4' energy: -29.254
flat angles C4'-P-C4' energy: -32.522
flat angles P-C4'-P energy: -23.873
tors. eta vs tors. theta energy: -38.708
Dist. restrs. and SS energy: 0.836 (S_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: 141
Temperature: 1.100000
Total energy: -502.038880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.038880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.083113 (E_RNA)
where:
Base-Base interactions energy: -349.635
where: short stacking energy: -140.870
Base-Backbone interact. energy: -0.519
local terms energy: -151.928912
where:
bonds (distance) C4'-P energy: -27.889
bonds (distance) P-C4' energy: -31.716
flat angles C4'-P-C4' energy: -34.440
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -34.372
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: 6, replica: 3
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -471.859759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.859759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.500928 (E_RNA)
where:
Base-Base interactions energy: -317.708
where: short stacking energy: -130.337
Base-Backbone interact. energy: 0.589
local terms energy: -155.381893
where:
bonds (distance) C4'-P energy: -34.563
bonds (distance) P-C4' energy: -32.787
flat angles C4'-P-C4' energy: -31.084
flat angles P-C4'-P energy: -22.208
tors. eta vs tors. theta energy: -34.740
Dist. restrs. and SS energy: 0.641 (S_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: 141
Temperature: 1.200000
Total energy: -468.660589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.660589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.841784 (E_RNA)
where:
Base-Base interactions energy: -318.999
where: short stacking energy: -123.284
Base-Backbone interact. energy: -1.110
local terms energy: -148.733222
where:
bonds (distance) C4'-P energy: -32.050
bonds (distance) P-C4' energy: -28.442
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -23.069
tors. eta vs tors. theta energy: -32.889
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: 7
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -460.358625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.358625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.764293 (E_RNA)
where:
Base-Base interactions energy: -335.677
where: short stacking energy: -120.534
Base-Backbone interact. energy: -0.744
local terms energy: -124.343060
where:
bonds (distance) C4'-P energy: -25.371
bonds (distance) P-C4' energy: -24.742
flat angles C4'-P-C4' energy: -28.906
flat angles P-C4'-P energy: -17.879
tors. eta vs tors. theta energy: -27.445
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -450.190221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.190221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.264804 (E_RNA)
where:
Base-Base interactions energy: -317.911
where: short stacking energy: -124.779
Base-Backbone interact. energy: 3.062
local terms energy: -135.415301
where:
bonds (distance) C4'-P energy: -29.078
bonds (distance) P-C4' energy: -21.807
flat angles C4'-P-C4' energy: -34.031
flat angles P-C4'-P energy: -17.337
tors. eta vs tors. theta energy: -33.163
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: 10, replica: 10
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -449.266673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.266673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.804209 (E_RNA)
where:
Base-Base interactions energy: -316.126
where: short stacking energy: -121.611
Base-Backbone interact. energy: 0.524
local terms energy: -134.202819
where:
bonds (distance) C4'-P energy: -31.668
bonds (distance) P-C4' energy: -23.419
flat angles C4'-P-C4' energy: -29.411
flat angles P-C4'-P energy: -8.321
tors. eta vs tors. theta energy: -41.383
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -551.265967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.265967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.390756 (E_RNA)
where:
Base-Base interactions energy: -391.533
where: short stacking energy: -156.160
Base-Backbone interact. energy: -0.436
local terms energy: -160.420869
where:
bonds (distance) C4'-P energy: -36.472
bonds (distance) P-C4' energy: -22.147
flat angles C4'-P-C4' energy: -40.239
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -38.850
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: 2, replica: 8
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -535.625746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.625746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.684250 (E_RNA)
where:
Base-Base interactions energy: -371.637
where: short stacking energy: -146.347
Base-Backbone interact. energy: -1.118
local terms energy: -162.930060
where:
bonds (distance) C4'-P energy: -35.222
bonds (distance) P-C4' energy: -28.266
flat angles C4'-P-C4' energy: -33.626
flat angles P-C4'-P energy: -22.994
tors. eta vs tors. theta energy: -42.823
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -511.221323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.221323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.442866 (E_RNA)
where:
Base-Base interactions energy: -357.852
where: short stacking energy: -137.046
Base-Backbone interact. energy: -0.397
local terms energy: -153.193800
where:
bonds (distance) C4'-P energy: -29.671
bonds (distance) P-C4' energy: -33.558
flat angles C4'-P-C4' energy: -26.661
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -41.509
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -513.302752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.302752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.772634 (E_RNA)
where:
Base-Base interactions energy: -371.444
where: short stacking energy: -153.049
Base-Backbone interact. energy: -1.536
local terms energy: -140.792845
where:
bonds (distance) C4'-P energy: -20.836
bonds (distance) P-C4' energy: -26.773
flat angles C4'-P-C4' energy: -33.152
flat angles P-C4'-P energy: -17.960
tors. eta vs tors. theta energy: -42.072
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: 6
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -491.534732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.534732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.808487 (E_RNA)
where:
Base-Base interactions energy: -337.644
where: short stacking energy: -145.737
Base-Backbone interact. energy: -1.373
local terms energy: -152.791614
where:
bonds (distance) C4'-P energy: -31.044
bonds (distance) P-C4' energy: -28.493
flat angles C4'-P-C4' energy: -30.991
flat angles P-C4'-P energy: -20.137
tors. eta vs tors. theta energy: -42.127
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: 3
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -484.036979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.036979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.564111 (E_RNA)
where:
Base-Base interactions energy: -330.064
where: short stacking energy: -139.649
Base-Backbone interact. energy: 0.606
local terms energy: -155.105979
where:
bonds (distance) C4'-P energy: -28.347
bonds (distance) P-C4' energy: -34.605
flat angles C4'-P-C4' energy: -31.196
flat angles P-C4'-P energy: -22.425
tors. eta vs tors. theta energy: -38.532
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: 7, replica: 7
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -465.106323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.106323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.305883 (E_RNA)
where:
Base-Base interactions energy: -315.696
where: short stacking energy: -127.516
Base-Backbone interact. energy: -0.738
local terms energy: -148.871480
where:
bonds (distance) C4'-P energy: -29.403
bonds (distance) P-C4' energy: -34.409
flat angles C4'-P-C4' energy: -37.097
flat angles P-C4'-P energy: -17.482
tors. eta vs tors. theta energy: -30.479
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -436.010929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.010929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.445065 (E_RNA)
where:
Base-Base interactions energy: -296.731
where: short stacking energy: -118.686
Base-Backbone interact. energy: -0.693
local terms energy: -141.021446
where:
bonds (distance) C4'-P energy: -25.274
bonds (distance) P-C4' energy: -30.514
flat angles C4'-P-C4' energy: -32.899
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -31.298
Dist. restrs. and SS energy: 2.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -435.572939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.572939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.839833 (E_RNA)
where:
Base-Base interactions energy: -306.070
where: short stacking energy: -117.406
Base-Backbone interact. energy: -0.138
local terms energy: -129.631458
where:
bonds (distance) C4'-P energy: -29.270
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -27.807
flat angles P-C4'-P energy: -19.142
tors. eta vs tors. theta energy: -30.662
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: 10, replica: 4
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -410.838691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.838691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.255243 (E_RNA)
where:
Base-Base interactions energy: -292.578
where: short stacking energy: -108.930
Base-Backbone interact. energy: -0.488
local terms energy: -118.189648
where:
bonds (distance) C4'-P energy: -28.115
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -25.191
flat angles P-C4'-P energy: -15.509
tors. eta vs tors. theta energy: -23.529
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -534.486920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.486920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.548612 (E_RNA)
where:
Base-Base interactions energy: -370.204
where: short stacking energy: -145.458
Base-Backbone interact. energy: -0.612
local terms energy: -163.732544
where:
bonds (distance) C4'-P energy: -34.345
bonds (distance) P-C4' energy: -32.768
flat angles C4'-P-C4' energy: -34.483
flat angles P-C4'-P energy: -23.028
tors. eta vs tors. theta energy: -39.108
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -536.176513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.176513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.502879 (E_RNA)
where:
Base-Base interactions energy: -371.293
where: short stacking energy: -150.048
Base-Backbone interact. energy: -0.156
local terms energy: -165.053612
where:
bonds (distance) C4'-P energy: -32.027
bonds (distance) P-C4' energy: -33.268
flat angles C4'-P-C4' energy: -35.103
flat angles P-C4'-P energy: -18.311
tors. eta vs tors. theta energy: -46.345
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: 8
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -518.648342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.648342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.451689 (E_RNA)
where:
Base-Base interactions energy: -362.401
where: short stacking energy: -147.167
Base-Backbone interact. energy: -0.192
local terms energy: -156.857789
where:
bonds (distance) C4'-P energy: -30.904
bonds (distance) P-C4' energy: -33.269
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -40.128
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: 4, replica: 9
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -509.891748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.891748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.978980 (E_RNA)
where:
Base-Base interactions energy: -358.316
where: short stacking energy: -140.766
Base-Backbone interact. energy: -0.891
local terms energy: -151.771448
where:
bonds (distance) C4'-P energy: -24.679
bonds (distance) P-C4' energy: -29.386
flat angles C4'-P-C4' energy: -37.920
flat angles P-C4'-P energy: -23.264
tors. eta vs tors. theta energy: -36.522
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: 5, replica: 6
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -506.256357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.256357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.702104 (E_RNA)
where:
Base-Base interactions energy: -347.011
where: short stacking energy: -152.705
Base-Backbone interact. energy: -1.712
local terms energy: -157.978921
where:
bonds (distance) C4'-P energy: -30.326
bonds (distance) P-C4' energy: -30.491
flat angles C4'-P-C4' energy: -34.170
flat angles P-C4'-P energy: -19.722
tors. eta vs tors. theta energy: -43.269
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: 6, replica: 7
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -471.357602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.357602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.805509 (E_RNA)
where:
Base-Base interactions energy: -321.951
where: short stacking energy: -126.000
Base-Backbone interact. energy: -0.479
local terms energy: -149.375317
where:
bonds (distance) C4'-P energy: -30.684
bonds (distance) P-C4' energy: -31.146
flat angles C4'-P-C4' energy: -34.070
flat angles P-C4'-P energy: -20.755
tors. eta vs tors. theta energy: -32.719
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: 7, replica: 3
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -470.462791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.462791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.751268 (E_RNA)
where:
Base-Base interactions energy: -324.252
where: short stacking energy: -115.383
Base-Backbone interact. energy: 0.202
local terms energy: -146.701233
where:
bonds (distance) C4'-P energy: -32.702
bonds (distance) P-C4' energy: -30.235
flat angles C4'-P-C4' energy: -29.083
flat angles P-C4'-P energy: -20.358
tors. eta vs tors. theta energy: -34.323
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: 5
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -474.303056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.303056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.716628 (E_RNA)
where:
Base-Base interactions energy: -332.433
where: short stacking energy: -130.335
Base-Backbone interact. energy: -0.600
local terms energy: -141.683620
where:
bonds (distance) C4'-P energy: -28.000
bonds (distance) P-C4' energy: -27.040
flat angles C4'-P-C4' energy: -30.045
flat angles P-C4'-P energy: -16.914
tors. eta vs tors. theta energy: -39.684
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: 143
Temperature: 1.300000
Total energy: -434.684152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.684152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.939264 (E_RNA)
where:
Base-Base interactions energy: -303.344
where: short stacking energy: -115.247
Base-Backbone interact. energy: -2.107
local terms energy: -129.488241
where:
bonds (distance) C4'-P energy: -22.330
bonds (distance) P-C4' energy: -21.432
flat angles C4'-P-C4' energy: -28.558
flat angles P-C4'-P energy: -23.868
tors. eta vs tors. theta energy: -33.301
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -422.633535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.633535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.018945 (E_RNA)
where:
Base-Base interactions energy: -297.296
where: short stacking energy: -112.507
Base-Backbone interact. energy: -0.153
local terms energy: -125.569879
where:
bonds (distance) C4'-P energy: -25.749
bonds (distance) P-C4' energy: -30.971
flat angles C4'-P-C4' energy: -26.635
flat angles P-C4'-P energy: -16.387
tors. eta vs tors. theta energy: -25.827
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: 1, replica: 2
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -544.848892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.848892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.385901 (E_RNA)
where:
Base-Base interactions energy: -374.652
where: short stacking energy: -154.710
Base-Backbone interact. energy: -0.895
local terms energy: -169.839470
where:
bonds (distance) C4'-P energy: -33.905
bonds (distance) P-C4' energy: -32.289
flat angles C4'-P-C4' energy: -37.005
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -43.514
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -544.411316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.411316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.727426 (E_RNA)
where:
Base-Base interactions energy: -371.444
where: short stacking energy: -154.001
Base-Backbone interact. energy: -0.745
local terms energy: -172.538616
where:
bonds (distance) C4'-P energy: -32.357
bonds (distance) P-C4' energy: -36.802
flat angles C4'-P-C4' energy: -37.409
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -43.735
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -522.157122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.157122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.561434 (E_RNA)
where:
Base-Base interactions energy: -364.769
where: short stacking energy: -153.102
Base-Backbone interact. energy: -0.900
local terms energy: -156.893018
where:
bonds (distance) C4'-P energy: -28.010
bonds (distance) P-C4' energy: -30.671
flat angles C4'-P-C4' energy: -33.805
flat angles P-C4'-P energy: -25.542
tors. eta vs tors. theta energy: -38.865
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: 4, replica: 8
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -500.359647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.359647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.766773 (E_RNA)
where:
Base-Base interactions energy: -356.826
where: short stacking energy: -152.503
Base-Backbone interact. energy: -1.746
local terms energy: -142.194157
where:
bonds (distance) C4'-P energy: -20.204
bonds (distance) P-C4' energy: -31.970
flat angles C4'-P-C4' energy: -31.253
flat angles P-C4'-P energy: -20.204
tors. eta vs tors. theta energy: -38.564
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: 7
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -492.909011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.909011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.266515 (E_RNA)
where:
Base-Base interactions energy: -339.623
where: short stacking energy: -140.824
Base-Backbone interact. energy: -1.378
local terms energy: -152.265401
where:
bonds (distance) C4'-P energy: -19.804
bonds (distance) P-C4' energy: -33.434
flat angles C4'-P-C4' energy: -37.120
flat angles P-C4'-P energy: -23.205
tors. eta vs tors. theta energy: -38.703
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -475.290165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.290165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.028722 (E_RNA)
where:
Base-Base interactions energy: -322.986
where: short stacking energy: -129.769
Base-Backbone interact. energy: -0.295
local terms energy: -152.748163
where:
bonds (distance) C4'-P energy: -24.392
bonds (distance) P-C4' energy: -29.054
flat angles C4'-P-C4' energy: -35.090
flat angles P-C4'-P energy: -26.824
tors. eta vs tors. theta energy: -37.386
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: 7, replica: 5
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -474.302083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.302083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.562136 (E_RNA)
where:
Base-Base interactions energy: -326.135
where: short stacking energy: -135.737
Base-Backbone interact. energy: -0.138
local terms energy: -148.288193
where:
bonds (distance) C4'-P energy: -26.851
bonds (distance) P-C4' energy: -28.592
flat angles C4'-P-C4' energy: -35.418
flat angles P-C4'-P energy: -20.761
tors. eta vs tors. theta energy: -36.667
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: 3
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -446.940326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.940326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.608979 (E_RNA)
where:
Base-Base interactions energy: -306.009
where: short stacking energy: -123.079
Base-Backbone interact. energy: -0.934
local terms energy: -140.666018
where:
bonds (distance) C4'-P energy: -27.055
bonds (distance) P-C4' energy: -26.890
flat angles C4'-P-C4' energy: -32.303
flat angles P-C4'-P energy: -21.679
tors. eta vs tors. theta energy: -32.739
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: 9, replica: 4
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -436.064296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.064296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.649780 (E_RNA)
where:
Base-Base interactions energy: -292.916
where: short stacking energy: -111.946
Base-Backbone interact. energy: -1.438
local terms energy: -142.295691
where:
bonds (distance) C4'-P energy: -32.849
bonds (distance) P-C4' energy: -30.654
flat angles C4'-P-C4' energy: -30.556
flat angles P-C4'-P energy: -19.413
tors. eta vs tors. theta energy: -28.824
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -401.011272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.011272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.880268 (E_RNA)
where:
Base-Base interactions energy: -266.212
where: short stacking energy: -106.073
Base-Backbone interact. energy: 0.049
local terms energy: -135.717723
where:
bonds (distance) C4'-P energy: -28.442
bonds (distance) P-C4' energy: -37.925
flat angles C4'-P-C4' energy: -24.623
flat angles P-C4'-P energy: -24.451
tors. eta vs tors. theta energy: -20.277
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: 1, replica: 2
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -544.196982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.196982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.435561 (E_RNA)
where:
Base-Base interactions energy: -370.582
where: short stacking energy: -159.728
Base-Backbone interact. energy: -2.141
local terms energy: -171.712922
where:
bonds (distance) C4'-P energy: -34.888
bonds (distance) P-C4' energy: -32.590
flat angles C4'-P-C4' energy: -38.288
flat angles P-C4'-P energy: -20.398
tors. eta vs tors. theta energy: -45.549
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: 9
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -527.866454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.866454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.194789 (E_RNA)
where:
Base-Base interactions energy: -364.653
where: short stacking energy: -152.091
Base-Backbone interact. energy: -0.410
local terms energy: -163.132484
where:
bonds (distance) C4'-P energy: -25.232
bonds (distance) P-C4' energy: -34.225
flat angles C4'-P-C4' energy: -37.523
flat angles P-C4'-P energy: -23.689
tors. eta vs tors. theta energy: -42.464
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: 3, replica: 1
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -521.814827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.814827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.141608 (E_RNA)
where:
Base-Base interactions energy: -360.685
where: short stacking energy: -149.190
Base-Backbone interact. energy: -0.589
local terms energy: -160.866952
where:
bonds (distance) C4'-P energy: -21.243
bonds (distance) P-C4' energy: -37.058
flat angles C4'-P-C4' energy: -34.012
flat angles P-C4'-P energy: -25.043
tors. eta vs tors. theta energy: -43.511
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: 7
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -517.692086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.692086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.984939 (E_RNA)
where:
Base-Base interactions energy: -352.004
where: short stacking energy: -154.328
Base-Backbone interact. energy: -0.991
local terms energy: -164.990001
where:
bonds (distance) C4'-P energy: -37.924
bonds (distance) P-C4' energy: -33.942
flat angles C4'-P-C4' energy: -31.710
flat angles P-C4'-P energy: -26.219
tors. eta vs tors. theta energy: -35.196
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: 5, replica: 8
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -502.128763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.128763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.356402 (E_RNA)
where:
Base-Base interactions energy: -345.725
where: short stacking energy: -142.004
Base-Backbone interact. energy: 0.437
local terms energy: -157.067785
where:
bonds (distance) C4'-P energy: -29.616
bonds (distance) P-C4' energy: -35.130
flat angles C4'-P-C4' energy: -31.216
flat angles P-C4'-P energy: -17.862
tors. eta vs tors. theta energy: -43.243
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: 145
Temperature: 1.150000
Total energy: -479.000429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.000429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.717958 (E_RNA)
where:
Base-Base interactions energy: -337.781
where: short stacking energy: -138.566
Base-Backbone interact. energy: -0.747
local terms energy: -141.190365
where:
bonds (distance) C4'-P energy: -26.326
bonds (distance) P-C4' energy: -24.092
flat angles C4'-P-C4' energy: -29.381
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -38.139
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: 7, replica: 5
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -458.493059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.493059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.769703 (E_RNA)
where:
Base-Base interactions energy: -327.554
where: short stacking energy: -118.721
Base-Backbone interact. energy: -1.457
local terms energy: -129.758171
where:
bonds (distance) C4'-P energy: -21.858
bonds (distance) P-C4' energy: -26.808
flat angles C4'-P-C4' energy: -31.060
flat angles P-C4'-P energy: -19.357
tors. eta vs tors. theta energy: -30.675
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: 8, replica: 4
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -453.491607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.491607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.803186 (E_RNA)
where:
Base-Base interactions energy: -313.206
where: short stacking energy: -120.665
Base-Backbone interact. energy: -0.354
local terms energy: -140.243377
where:
bonds (distance) C4'-P energy: -27.538
bonds (distance) P-C4' energy: -20.817
flat angles C4'-P-C4' energy: -32.504
flat angles P-C4'-P energy: -24.464
tors. eta vs tors. theta energy: -34.921
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -454.593282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.593282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.670166 (E_RNA)
where:
Base-Base interactions energy: -319.760
where: short stacking energy: -122.053
Base-Backbone interact. energy: 1.971
local terms energy: -137.881553
where:
bonds (distance) C4'-P energy: -22.876
bonds (distance) P-C4' energy: -30.235
flat angles C4'-P-C4' energy: -32.827
flat angles P-C4'-P energy: -18.811
tors. eta vs tors. theta energy: -33.133
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -422.340550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.340550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.514345 (E_RNA)
where:
Base-Base interactions energy: -309.155
where: short stacking energy: -124.034
Base-Backbone interact. energy: -0.334
local terms energy: -117.025117
where:
bonds (distance) C4'-P energy: -13.888
bonds (distance) P-C4' energy: -23.157
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -16.031
tors. eta vs tors. theta energy: -30.250
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: 2
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -534.929625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.929625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.304896 (E_RNA)
where:
Base-Base interactions energy: -362.571
where: short stacking energy: -143.621
Base-Backbone interact. energy: -0.337
local terms energy: -172.396564
where:
bonds (distance) C4'-P energy: -30.300
bonds (distance) P-C4' energy: -32.244
flat angles C4'-P-C4' energy: -39.808
flat angles P-C4'-P energy: -28.084
tors. eta vs tors. theta energy: -41.960
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: 9
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -523.147390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.147390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.511827 (E_RNA)
where:
Base-Base interactions energy: -364.850
where: short stacking energy: -150.442
Base-Backbone interact. energy: -0.981
local terms energy: -158.680782
where:
bonds (distance) C4'-P energy: -26.575
bonds (distance) P-C4' energy: -35.590
flat angles C4'-P-C4' energy: -34.704
flat angles P-C4'-P energy: -17.774
tors. eta vs tors. theta energy: -44.038
Dist. restrs. and SS energy: 1.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -524.011297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.011297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.434507 (E_RNA)
where:
Base-Base interactions energy: -365.564
where: short stacking energy: -145.401
Base-Backbone interact. energy: -0.994
local terms energy: -157.876305
where:
bonds (distance) C4'-P energy: -28.460
bonds (distance) P-C4' energy: -30.560
flat angles C4'-P-C4' energy: -36.875
flat angles P-C4'-P energy: -20.791
tors. eta vs tors. theta energy: -41.190
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -510.414971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.414971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.687702 (E_RNA)
where:
Base-Base interactions energy: -356.654
where: short stacking energy: -144.213
Base-Backbone interact. energy: -0.786
local terms energy: -153.247751
where:
bonds (distance) C4'-P energy: -30.068
bonds (distance) P-C4' energy: -29.366
flat angles C4'-P-C4' energy: -37.481
flat angles P-C4'-P energy: -17.182
tors. eta vs tors. theta energy: -39.151
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -488.727953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.727953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.455687 (E_RNA)
where:
Base-Base interactions energy: -346.567
where: short stacking energy: -138.067
Base-Backbone interact. energy: -0.535
local terms energy: -142.354389
where:
bonds (distance) C4'-P energy: -26.874
bonds (distance) P-C4' energy: -30.167
flat angles C4'-P-C4' energy: -27.440
flat angles P-C4'-P energy: -16.790
tors. eta vs tors. theta energy: -41.083
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: 6, replica: 6
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -462.216646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.216646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.679828 (E_RNA)
where:
Base-Base interactions energy: -319.603
where: short stacking energy: -131.907
Base-Backbone interact. energy: -0.438
local terms energy: -142.638652
where:
bonds (distance) C4'-P energy: -26.931
bonds (distance) P-C4' energy: -26.611
flat angles C4'-P-C4' energy: -32.699
flat angles P-C4'-P energy: -22.446
tors. eta vs tors. theta energy: -33.952
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: 7, replica: 5
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -468.260585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.260585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.485746 (E_RNA)
where:
Base-Base interactions energy: -319.250
where: short stacking energy: -117.974
Base-Backbone interact. energy: -1.060
local terms energy: -148.176139
where:
bonds (distance) C4'-P energy: -31.657
bonds (distance) P-C4' energy: -23.132
flat angles C4'-P-C4' energy: -32.508
flat angles P-C4'-P energy: -26.504
tors. eta vs tors. theta energy: -34.375
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -432.505356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.505356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.748730 (E_RNA)
where:
Base-Base interactions energy: -285.746
where: short stacking energy: -109.462
Base-Backbone interact. energy: -0.108
local terms energy: -146.895186
where:
bonds (distance) C4'-P energy: -33.300
bonds (distance) P-C4' energy: -31.574
flat angles C4'-P-C4' energy: -29.675
flat angles P-C4'-P energy: -26.165
tors. eta vs tors. theta energy: -26.182
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: 10
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -419.231477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.231477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.904699 (E_RNA)
where:
Base-Base interactions energy: -283.517
where: short stacking energy: -99.318
Base-Backbone interact. energy: -1.099
local terms energy: -137.289071
where:
bonds (distance) C4'-P energy: -28.963
bonds (distance) P-C4' energy: -29.394
flat angles C4'-P-C4' energy: -29.787
flat angles P-C4'-P energy: -22.446
tors. eta vs tors. theta energy: -26.699
Dist. restrs. and SS energy: 2.673 (S_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: 146
Temperature: 1.350000
Total energy: -439.239085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.239085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.918811 (E_RNA)
where:
Base-Base interactions energy: -308.864
where: short stacking energy: -109.167
Base-Backbone interact. energy: -1.804
local terms energy: -129.250244
where:
bonds (distance) C4'-P energy: -19.876
bonds (distance) P-C4' energy: -24.907
flat angles C4'-P-C4' energy: -29.327
flat angles P-C4'-P energy: -25.072
tors. eta vs tors. theta energy: -30.070
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: 1, replica: 2
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -528.120743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.120743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.546653 (E_RNA)
where:
Base-Base interactions energy: -371.614
where: short stacking energy: -149.840
Base-Backbone interact. energy: -0.071
local terms energy: -156.861541
where:
bonds (distance) C4'-P energy: -33.567
bonds (distance) P-C4' energy: -28.783
flat angles C4'-P-C4' energy: -31.448
flat angles P-C4'-P energy: -22.154
tors. eta vs tors. theta energy: -40.910
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: 2, replica: 1
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -538.816456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.816456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.669538 (E_RNA)
where:
Base-Base interactions energy: -374.175
where: short stacking energy: -149.764
Base-Backbone interact. energy: -0.897
local terms energy: -164.598140
where:
bonds (distance) C4'-P energy: -31.948
bonds (distance) P-C4' energy: -37.046
flat angles C4'-P-C4' energy: -32.834
flat angles P-C4'-P energy: -21.288
tors. eta vs tors. theta energy: -41.482
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -512.555178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.555178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.679007 (E_RNA)
where:
Base-Base interactions energy: -357.023
where: short stacking energy: -137.271
Base-Backbone interact. energy: -0.074
local terms energy: -155.581511
where:
bonds (distance) C4'-P energy: -28.921
bonds (distance) P-C4' energy: -37.442
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -23.004
tors. eta vs tors. theta energy: -35.678
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: 8
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -506.215246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.215246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.347143 (E_RNA)
where:
Base-Base interactions energy: -356.325
where: short stacking energy: -150.568
Base-Backbone interact. energy: -0.476
local terms energy: -149.546537
where:
bonds (distance) C4'-P energy: -33.945
bonds (distance) P-C4' energy: -24.455
flat angles C4'-P-C4' energy: -35.969
flat angles P-C4'-P energy: -14.507
tors. eta vs tors. theta energy: -40.671
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: 147
Temperature: 1.100000
Total energy: -488.274911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.274911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.591434 (E_RNA)
where:
Base-Base interactions energy: -341.313
where: short stacking energy: -125.847
Base-Backbone interact. energy: -0.170
local terms energy: -147.108348
where:
bonds (distance) C4'-P energy: -30.493
bonds (distance) P-C4' energy: -27.087
flat angles C4'-P-C4' energy: -32.499
flat angles P-C4'-P energy: -22.340
tors. eta vs tors. theta energy: -34.689
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: 6, replica: 5
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -485.743959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.743959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.014168 (E_RNA)
where:
Base-Base interactions energy: -343.103
where: short stacking energy: -132.935
Base-Backbone interact. energy: -0.661
local terms energy: -142.250308
where:
bonds (distance) C4'-P energy: -21.225
bonds (distance) P-C4' energy: -31.864
flat angles C4'-P-C4' energy: -28.686
flat angles P-C4'-P energy: -23.757
tors. eta vs tors. theta energy: -36.718
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -454.219320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.219320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.423486 (E_RNA)
where:
Base-Base interactions energy: -323.958
where: short stacking energy: -120.629
Base-Backbone interact. energy: -1.032
local terms energy: -129.433092
where:
bonds (distance) C4'-P energy: -31.649
bonds (distance) P-C4' energy: -22.958
flat angles C4'-P-C4' energy: -26.990
flat angles P-C4'-P energy: -17.224
tors. eta vs tors. theta energy: -30.613
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: 4
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -450.649078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.649078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.804807 (E_RNA)
where:
Base-Base interactions energy: -309.091
where: short stacking energy: -114.416
Base-Backbone interact. energy: -0.209
local terms energy: -141.504968
where:
bonds (distance) C4'-P energy: -36.571
bonds (distance) P-C4' energy: -23.737
flat angles C4'-P-C4' energy: -32.393
flat angles P-C4'-P energy: -19.323
tors. eta vs tors. theta energy: -29.481
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: 9, replica: 10
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -428.551271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.551271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.034593 (E_RNA)
where:
Base-Base interactions energy: -304.114
where: short stacking energy: -116.231
Base-Backbone interact. energy: 0.902
local terms energy: -125.822093
where:
bonds (distance) C4'-P energy: -25.116
bonds (distance) P-C4' energy: -30.221
flat angles C4'-P-C4' energy: -24.005
flat angles P-C4'-P energy: -16.108
tors. eta vs tors. theta energy: -30.373
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: 10, replica: 3
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -424.044457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.044457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.270353 (E_RNA)
where:
Base-Base interactions energy: -307.067
where: short stacking energy: -103.628
Base-Backbone interact. energy: -0.848
local terms energy: -116.355372
where:
bonds (distance) C4'-P energy: -17.966
bonds (distance) P-C4' energy: -24.022
flat angles C4'-P-C4' energy: -32.180
flat angles P-C4'-P energy: -18.063
tors. eta vs tors. theta energy: -24.125
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: 2
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -536.638782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.638782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.998509 (E_RNA)
where:
Base-Base interactions energy: -370.931
where: short stacking energy: -147.477
Base-Backbone interact. energy: -1.576
local terms energy: -164.492048
where:
bonds (distance) C4'-P energy: -28.603
bonds (distance) P-C4' energy: -34.956
flat angles C4'-P-C4' energy: -35.884
flat angles P-C4'-P energy: -22.850
tors. eta vs tors. theta energy: -42.200
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: 2, replica: 1
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -533.734956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.734956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.464221 (E_RNA)
where:
Base-Base interactions energy: -379.807
where: short stacking energy: -155.190
Base-Backbone interact. energy: -0.323
local terms energy: -154.333693
where:
bonds (distance) C4'-P energy: -33.315
bonds (distance) P-C4' energy: -28.319
flat angles C4'-P-C4' energy: -36.477
flat angles P-C4'-P energy: -20.568
tors. eta vs tors. theta energy: -35.656
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: 3, replica: 9
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -515.838410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.838410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.438690 (E_RNA)
where:
Base-Base interactions energy: -349.107
where: short stacking energy: -142.576
Base-Backbone interact. energy: -0.675
local terms energy: -166.656142
where:
bonds (distance) C4'-P energy: -34.067
bonds (distance) P-C4' energy: -36.528
flat angles C4'-P-C4' energy: -32.779
flat angles P-C4'-P energy: -20.016
tors. eta vs tors. theta energy: -43.266
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: 4, replica: 8
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -509.030378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.030378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.128444 (E_RNA)
where:
Base-Base interactions energy: -353.280
where: short stacking energy: -141.117
Base-Backbone interact. energy: -0.526
local terms energy: -155.322032
where:
bonds (distance) C4'-P energy: -33.925
bonds (distance) P-C4' energy: -24.875
flat angles C4'-P-C4' energy: -29.906
flat angles P-C4'-P energy: -21.690
tors. eta vs tors. theta energy: -44.925
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: 5
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -485.215125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.215125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.351231 (E_RNA)
where:
Base-Base interactions energy: -338.858
where: short stacking energy: -143.934
Base-Backbone interact. energy: 1.403
local terms energy: -147.896468
where:
bonds (distance) C4'-P energy: -29.368
bonds (distance) P-C4' energy: -29.477
flat angles C4'-P-C4' energy: -37.772
flat angles P-C4'-P energy: -19.190
tors. eta vs tors. theta energy: -32.089
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: 7
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -464.430658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.430658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.078487 (E_RNA)
where:
Base-Base interactions energy: -321.684
where: short stacking energy: -141.767
Base-Backbone interact. energy: -0.064
local terms energy: -143.329707
where:
bonds (distance) C4'-P energy: -31.168
bonds (distance) P-C4' energy: -25.833
flat angles C4'-P-C4' energy: -31.829
flat angles P-C4'-P energy: -18.248
tors. eta vs tors. theta energy: -36.252
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: 7, replica: 4
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -460.684751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.684751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.163561 (E_RNA)
where:
Base-Base interactions energy: -320.108
where: short stacking energy: -129.895
Base-Backbone interact. energy: -0.296
local terms energy: -140.760237
where:
bonds (distance) C4'-P energy: -24.038
bonds (distance) P-C4' energy: -30.028
flat angles C4'-P-C4' energy: -29.864
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -38.654
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: 6
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -472.386035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.386035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.043601 (E_RNA)
where:
Base-Base interactions energy: -325.969
where: short stacking energy: -128.721
Base-Backbone interact. energy: -0.424
local terms energy: -146.650406
where:
bonds (distance) C4'-P energy: -26.100
bonds (distance) P-C4' energy: -29.804
flat angles C4'-P-C4' energy: -29.671
flat angles P-C4'-P energy: -28.935
tors. eta vs tors. theta energy: -32.142
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: 9, replica: 10
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -432.786429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.786429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.056156 (E_RNA)
where:
Base-Base interactions energy: -304.784
where: short stacking energy: -115.053
Base-Backbone interact. energy: -0.451
local terms energy: -127.821213
where:
bonds (distance) C4'-P energy: -30.241
bonds (distance) P-C4' energy: -28.539
flat angles C4'-P-C4' energy: -26.565
flat angles P-C4'-P energy: -12.137
tors. eta vs tors. theta energy: -30.339
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: 10, replica: 3
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -411.399295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.399295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.621860 (E_RNA)
where:
Base-Base interactions energy: -286.725
where: short stacking energy: -102.682
Base-Backbone interact. energy: -0.540
local terms energy: -124.356143
where:
bonds (distance) C4'-P energy: -18.293
bonds (distance) P-C4' energy: -26.468
flat angles C4'-P-C4' energy: -26.687
flat angles P-C4'-P energy: -26.302
tors. eta vs tors. theta energy: -26.606
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: 1, replica: 2
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -539.375515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.375515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.544269 (E_RNA)
where:
Base-Base interactions energy: -375.123
where: short stacking energy: -150.271
Base-Backbone interact. energy: -0.598
local terms energy: -163.823587
where:
bonds (distance) C4'-P energy: -29.537
bonds (distance) P-C4' energy: -36.783
flat angles C4'-P-C4' energy: -37.456
flat angles P-C4'-P energy: -17.121
tors. eta vs tors. theta energy: -42.926
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: 9
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -521.837883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.837883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.245075 (E_RNA)
where:
Base-Base interactions energy: -349.721
where: short stacking energy: -143.526
Base-Backbone interact. energy: -0.595
local terms energy: -171.928591
where:
bonds (distance) C4'-P energy: -32.117
bonds (distance) P-C4' energy: -34.801
flat angles C4'-P-C4' energy: -37.890
flat angles P-C4'-P energy: -28.574
tors. eta vs tors. theta energy: -38.547
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -530.499179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.499179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.393550 (E_RNA)
where:
Base-Base interactions energy: -374.189
where: short stacking energy: -149.226
Base-Backbone interact. energy: -0.190
local terms energy: -157.014622
where:
bonds (distance) C4'-P energy: -27.435
bonds (distance) P-C4' energy: -34.063
flat angles C4'-P-C4' energy: -34.118
flat angles P-C4'-P energy: -20.732
tors. eta vs tors. theta energy: -40.666
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: 4, replica: 8
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -501.614214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.614214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.938198 (E_RNA)
where:
Base-Base interactions energy: -349.890
where: short stacking energy: -142.014
Base-Backbone interact. energy: -0.389
local terms energy: -151.658961
where:
bonds (distance) C4'-P energy: -27.409
bonds (distance) P-C4' energy: -29.582
flat angles C4'-P-C4' energy: -33.292
flat angles P-C4'-P energy: -23.243
tors. eta vs tors. theta energy: -38.133
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: 5, replica: 5
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -487.608194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.608194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.125919 (E_RNA)
where:
Base-Base interactions energy: -340.194
where: short stacking energy: -139.045
Base-Backbone interact. energy: -0.487
local terms energy: -147.445286
where:
bonds (distance) C4'-P energy: -30.838
bonds (distance) P-C4' energy: -33.592
flat angles C4'-P-C4' energy: -28.948
flat angles P-C4'-P energy: -21.441
tors. eta vs tors. theta energy: -32.627
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: 6, replica: 7
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -468.001074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.001074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.218525 (E_RNA)
where:
Base-Base interactions energy: -322.296
where: short stacking energy: -132.770
Base-Backbone interact. energy: -1.154
local terms energy: -144.768566
where:
bonds (distance) C4'-P energy: -25.083
bonds (distance) P-C4' energy: -34.981
flat angles C4'-P-C4' energy: -32.215
flat angles P-C4'-P energy: -17.975
tors. eta vs tors. theta energy: -34.514
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -463.175919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.175919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.547857 (E_RNA)
where:
Base-Base interactions energy: -326.888
where: short stacking energy: -133.921
Base-Backbone interact. energy: 1.999
local terms energy: -138.659432
where:
bonds (distance) C4'-P energy: -28.220
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -27.931
flat angles P-C4'-P energy: -21.229
tors. eta vs tors. theta energy: -32.336
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: 10
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -454.159616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.159616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.483567 (E_RNA)
where:
Base-Base interactions energy: -326.035
where: short stacking energy: -129.176
Base-Backbone interact. energy: 0.841
local terms energy: -129.289524
where:
bonds (distance) C4'-P energy: -31.612
bonds (distance) P-C4' energy: -13.764
flat angles C4'-P-C4' energy: -28.699
flat angles P-C4'-P energy: -14.325
tors. eta vs tors. theta energy: -40.889
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: 9, replica: 6
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -442.198824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.198824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.135261 (E_RNA)
where:
Base-Base interactions energy: -308.435
where: short stacking energy: -121.976
Base-Backbone interact. energy: -0.560
local terms energy: -134.140384
where:
bonds (distance) C4'-P energy: -27.804
bonds (distance) P-C4' energy: -26.172
flat angles C4'-P-C4' energy: -30.835
flat angles P-C4'-P energy: -16.519
tors. eta vs tors. theta energy: -32.810
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -413.598200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.598200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.099433 (E_RNA)
where:
Base-Base interactions energy: -275.902
where: short stacking energy: -103.775
Base-Backbone interact. energy: 0.479
local terms energy: -138.676472
where:
bonds (distance) C4'-P energy: -22.765
bonds (distance) P-C4' energy: -32.063
flat angles C4'-P-C4' energy: -24.507
flat angles P-C4'-P energy: -26.263
tors. eta vs tors. theta energy: -33.078
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: 1, replica: 2
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -548.817249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.817249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.434525 (E_RNA)
where:
Base-Base interactions energy: -374.752
where: short stacking energy: -155.305
Base-Backbone interact. energy: 1.047
local terms energy: -175.729399
where:
bonds (distance) C4'-P energy: -31.545
bonds (distance) P-C4' energy: -33.342
flat angles C4'-P-C4' energy: -41.817
flat angles P-C4'-P energy: -25.373
tors. eta vs tors. theta energy: -43.652
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -527.697673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.697673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.300418 (E_RNA)
where:
Base-Base interactions energy: -358.588
where: short stacking energy: -147.052
Base-Backbone interact. energy: -0.606
local terms energy: -169.107185
where:
bonds (distance) C4'-P energy: -32.249
bonds (distance) P-C4' energy: -30.651
flat angles C4'-P-C4' energy: -37.696
flat angles P-C4'-P energy: -25.958
tors. eta vs tors. theta energy: -42.553
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -528.158493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.158493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.707010 (E_RNA)
where:
Base-Base interactions energy: -368.328
where: short stacking energy: -149.992
Base-Backbone interact. energy: -0.651
local terms energy: -160.727960
where:
bonds (distance) C4'-P energy: -33.020
bonds (distance) P-C4' energy: -30.103
flat angles C4'-P-C4' energy: -34.283
flat angles P-C4'-P energy: -24.956
tors. eta vs tors. theta energy: -38.367
Dist. restrs. and SS energy: 1.549 (S_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: 150
Temperature: 1.050000
Total energy: -490.531225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.531225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.829450 (E_RNA)
where:
Base-Base interactions energy: -334.997
where: short stacking energy: -139.604
Base-Backbone interact. energy: -0.752
local terms energy: -155.080197
where:
bonds (distance) C4'-P energy: -27.475
bonds (distance) P-C4' energy: -32.841
flat angles C4'-P-C4' energy: -33.893
flat angles P-C4'-P energy: -16.292
tors. eta vs tors. theta energy: -44.579
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: 5
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -479.781968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.781968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.073097 (E_RNA)
where:
Base-Base interactions energy: -320.965
where: short stacking energy: -131.700
Base-Backbone interact. energy: -1.754
local terms energy: -157.354895
where:
bonds (distance) C4'-P energy: -35.670
bonds (distance) P-C4' energy: -31.301
flat angles C4'-P-C4' energy: -33.503
flat angles P-C4'-P energy: -22.973
tors. eta vs tors. theta energy: -33.908
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: 7
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -464.338881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.338881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.715119 (E_RNA)
where:
Base-Base interactions energy: -330.070
where: short stacking energy: -138.168
Base-Backbone interact. energy: -0.278
local terms energy: -134.367381
where:
bonds (distance) C4'-P energy: -17.063
bonds (distance) P-C4' energy: -29.924
flat angles C4'-P-C4' energy: -31.600
flat angles P-C4'-P energy: -20.792
tors. eta vs tors. theta energy: -34.989
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: 4
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -468.017239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.017239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.156163 (E_RNA)
where:
Base-Base interactions energy: -328.266
where: short stacking energy: -132.797
Base-Backbone interact. energy: 2.548
local terms energy: -142.438513
where:
bonds (distance) C4'-P energy: -33.045
bonds (distance) P-C4' energy: -36.166
flat angles C4'-P-C4' energy: -26.333
flat angles P-C4'-P energy: -13.060
tors. eta vs tors. theta energy: -33.835
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: 8, replica: 10
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -457.619506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.619506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.920057 (E_RNA)
where:
Base-Base interactions energy: -312.859
where: short stacking energy: -125.561
Base-Backbone interact. energy: -0.328
local terms energy: -144.733425
where:
bonds (distance) C4'-P energy: -24.168
bonds (distance) P-C4' energy: -32.031
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -25.188
tors. eta vs tors. theta energy: -33.969
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -437.288706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.288706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.415033 (E_RNA)
where:
Base-Base interactions energy: -295.210
where: short stacking energy: -114.805
Base-Backbone interact. energy: -0.974
local terms energy: -141.231714
where:
bonds (distance) C4'-P energy: -30.676
bonds (distance) P-C4' energy: -31.518
flat angles C4'-P-C4' energy: -31.136
flat angles P-C4'-P energy: -18.790
tors. eta vs tors. theta energy: -29.111
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -426.022958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.022958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.430456 (E_RNA)
where:
Base-Base interactions energy: -293.408
where: short stacking energy: -119.071
Base-Backbone interact. energy: -1.962
local terms energy: -131.060129
where:
bonds (distance) C4'-P energy: -28.754
bonds (distance) P-C4' energy: -25.601
flat angles C4'-P-C4' energy: -27.440
flat angles P-C4'-P energy: -17.794
tors. eta vs tors. theta energy: -31.472
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: 1, replica: 2
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -553.424797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.424797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.150371 (E_RNA)
where:
Base-Base interactions energy: -385.698
where: short stacking energy: -159.499
Base-Backbone interact. energy: -0.460
local terms energy: -167.992343
where:
bonds (distance) C4'-P energy: -30.323
bonds (distance) P-C4' energy: -31.299
flat angles C4'-P-C4' energy: -40.426
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -42.277
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: 1
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -547.367724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.367724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.063416 (E_RNA)
where:
Base-Base interactions energy: -387.834
where: short stacking energy: -150.182
Base-Backbone interact. energy: -0.590
local terms energy: -159.639312
where:
bonds (distance) C4'-P energy: -30.590
bonds (distance) P-C4' energy: -36.058
flat angles C4'-P-C4' energy: -35.354
flat angles P-C4'-P energy: -15.362
tors. eta vs tors. theta energy: -42.276
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -516.793995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.793995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.181732 (E_RNA)
where:
Base-Base interactions energy: -351.198
where: short stacking energy: -140.587
Base-Backbone interact. energy: -1.018
local terms energy: -164.965187
where:
bonds (distance) C4'-P energy: -33.887
bonds (distance) P-C4' energy: -30.288
flat angles C4'-P-C4' energy: -35.312
flat angles P-C4'-P energy: -24.987
tors. eta vs tors. theta energy: -40.491
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -503.256774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.256774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.905989 (E_RNA)
where:
Base-Base interactions energy: -346.602
where: short stacking energy: -149.390
Base-Backbone interact. energy: 0.082
local terms energy: -157.385983
where:
bonds (distance) C4'-P energy: -28.006
bonds (distance) P-C4' energy: -28.701
flat angles C4'-P-C4' energy: -35.934
flat angles P-C4'-P energy: -21.566
tors. eta vs tors. theta energy: -43.179
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: 5, replica: 8
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -495.941671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.941671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.380203 (E_RNA)
where:
Base-Base interactions energy: -347.868
where: short stacking energy: -148.877
Base-Backbone interact. energy: -0.375
local terms energy: -148.137781
where:
bonds (distance) C4'-P energy: -26.022
bonds (distance) P-C4' energy: -31.356
flat angles C4'-P-C4' energy: -33.485
flat angles P-C4'-P energy: -19.748
tors. eta vs tors. theta energy: -37.526
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -467.449870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.449870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.750130 (E_RNA)
where:
Base-Base interactions energy: -321.534
where: short stacking energy: -125.713
Base-Backbone interact. energy: -0.224
local terms energy: -145.991378
where:
bonds (distance) C4'-P energy: -26.171
bonds (distance) P-C4' energy: -32.049
flat angles C4'-P-C4' energy: -29.221
flat angles P-C4'-P energy: -21.761
tors. eta vs tors. theta energy: -36.789
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -458.809125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.809125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.925229 (E_RNA)
where:
Base-Base interactions energy: -309.686
where: short stacking energy: -121.236
Base-Backbone interact. energy: 1.794
local terms energy: -151.033536
where:
bonds (distance) C4'-P energy: -31.041
bonds (distance) P-C4' energy: -38.604
flat angles C4'-P-C4' energy: -28.149
flat angles P-C4'-P energy: -21.897
tors. eta vs tors. theta energy: -31.342
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -442.037608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.037608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.414319 (E_RNA)
where:
Base-Base interactions energy: -311.418
where: short stacking energy: -117.523
Base-Backbone interact. energy: 2.120
local terms energy: -133.115977
where:
bonds (distance) C4'-P energy: -29.976
bonds (distance) P-C4' energy: -26.071
flat angles C4'-P-C4' energy: -27.268
flat angles P-C4'-P energy: -20.139
tors. eta vs tors. theta energy: -29.662
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: 10
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -454.039050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.039050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.911477 (E_RNA)
where:
Base-Base interactions energy: -322.206
where: short stacking energy: -120.031
Base-Backbone interact. energy: 0.154
local terms energy: -132.859975
where:
bonds (distance) C4'-P energy: -29.008
bonds (distance) P-C4' energy: -20.350
flat angles C4'-P-C4' energy: -23.428
flat angles P-C4'-P energy: -23.950
tors. eta vs tors. theta energy: -36.124
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -407.965537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.965537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.298066 (E_RNA)
where:
Base-Base interactions energy: -288.508
where: short stacking energy: -105.027
Base-Backbone interact. energy: 1.137
local terms energy: -120.927074
where:
bonds (distance) C4'-P energy: -27.170
bonds (distance) P-C4' energy: -25.684
flat angles C4'-P-C4' energy: -28.310
flat angles P-C4'-P energy: -18.523
tors. eta vs tors. theta energy: -21.240
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: 1, replica: 1
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -551.529241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.529241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.023676 (E_RNA)
where:
Base-Base interactions energy: -393.935
where: short stacking energy: -147.133
Base-Backbone interact. energy: -0.200
local terms energy: -157.888114
where:
bonds (distance) C4'-P energy: -29.425
bonds (distance) P-C4' energy: -31.455
flat angles C4'-P-C4' energy: -33.867
flat angles P-C4'-P energy: -22.816
tors. eta vs tors. theta energy: -40.325
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: 2, replica: 2
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -536.727566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.727566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.607398 (E_RNA)
where:
Base-Base interactions energy: -385.288
where: short stacking energy: -150.603
Base-Backbone interact. energy: -0.863
local terms energy: -151.456508
where:
bonds (distance) C4'-P energy: -30.043
bonds (distance) P-C4' energy: -33.761
flat angles C4'-P-C4' energy: -32.167
flat angles P-C4'-P energy: -17.231
tors. eta vs tors. theta energy: -38.255
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: 3, replica: 5
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -517.235178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.235178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.506339 (E_RNA)
where:
Base-Base interactions energy: -351.721
where: short stacking energy: -143.021
Base-Backbone interact. energy: -1.595
local terms energy: -164.190678
where:
bonds (distance) C4'-P energy: -33.619
bonds (distance) P-C4' energy: -31.938
flat angles C4'-P-C4' energy: -33.331
flat angles P-C4'-P energy: -26.038
tors. eta vs tors. theta energy: -39.264
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -510.466729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.466729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.783196 (E_RNA)
where:
Base-Base interactions energy: -346.785
where: short stacking energy: -136.033
Base-Backbone interact. energy: -1.341
local terms energy: -162.657482
where:
bonds (distance) C4'-P energy: -32.218
bonds (distance) P-C4' energy: -35.960
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -23.838
tors. eta vs tors. theta energy: -38.347
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: 5, replica: 4
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -476.996403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.996403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.226545 (E_RNA)
where:
Base-Base interactions energy: -325.014
where: short stacking energy: -135.197
Base-Backbone interact. energy: 0.492
local terms energy: -152.704969
where:
bonds (distance) C4'-P energy: -25.392
bonds (distance) P-C4' energy: -38.409
flat angles C4'-P-C4' energy: -31.261
flat angles P-C4'-P energy: -24.882
tors. eta vs tors. theta energy: -32.761
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: 8
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -476.864135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.864135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.016448 (E_RNA)
where:
Base-Base interactions energy: -342.196
where: short stacking energy: -137.935
Base-Backbone interact. energy: -0.504
local terms energy: -134.316016
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -32.240
flat angles C4'-P-C4' energy: -25.897
flat angles P-C4'-P energy: -15.326
tors. eta vs tors. theta energy: -34.046
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: 7, replica: 7
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -461.782025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.782025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.218975 (E_RNA)
where:
Base-Base interactions energy: -304.758
where: short stacking energy: -120.053
Base-Backbone interact. energy: -1.749
local terms energy: -155.712667
where:
bonds (distance) C4'-P energy: -29.277
bonds (distance) P-C4' energy: -32.747
flat angles C4'-P-C4' energy: -37.330
flat angles P-C4'-P energy: -19.558
tors. eta vs tors. theta energy: -36.800
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: 3
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -455.795888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.795888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.023313 (E_RNA)
where:
Base-Base interactions energy: -322.237
where: short stacking energy: -125.886
Base-Backbone interact. energy: -0.717
local terms energy: -133.069785
where:
bonds (distance) C4'-P energy: -29.732
bonds (distance) P-C4' energy: -24.129
flat angles C4'-P-C4' energy: -28.000
flat angles P-C4'-P energy: -13.543
tors. eta vs tors. theta energy: -37.665
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: 9, replica: 10
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -463.498418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.498418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.698176 (E_RNA)
where:
Base-Base interactions energy: -322.559
where: short stacking energy: -127.432
Base-Backbone interact. energy: -0.698
local terms energy: -140.441487
where:
bonds (distance) C4'-P energy: -26.535
bonds (distance) P-C4' energy: -31.560
flat angles C4'-P-C4' energy: -27.444
flat angles P-C4'-P energy: -21.327
tors. eta vs tors. theta energy: -33.576
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: 10, replica: 6
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -435.467256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.467256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.890708 (E_RNA)
where:
Base-Base interactions energy: -309.278
where: short stacking energy: -116.874
Base-Backbone interact. energy: 0.556
local terms energy: -127.169106
where:
bonds (distance) C4'-P energy: -26.081
bonds (distance) P-C4' energy: -23.333
flat angles C4'-P-C4' energy: -29.486
flat angles P-C4'-P energy: -19.305
tors. eta vs tors. theta energy: -28.964
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -546.672620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.672620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.300394 (E_RNA)
where:
Base-Base interactions energy: -385.677
where: short stacking energy: -152.276
Base-Backbone interact. energy: 2.163
local terms energy: -163.786980
where:
bonds (distance) C4'-P energy: -32.316
bonds (distance) P-C4' energy: -29.896
flat angles C4'-P-C4' energy: -31.031
flat angles P-C4'-P energy: -26.052
tors. eta vs tors. theta energy: -44.491
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: 2, replica: 2
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -527.987288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.987288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.903708 (E_RNA)
where:
Base-Base interactions energy: -363.388
where: short stacking energy: -145.594
Base-Backbone interact. energy: -0.605
local terms energy: -164.910579
where:
bonds (distance) C4'-P energy: -33.176
bonds (distance) P-C4' energy: -31.307
flat angles C4'-P-C4' energy: -35.115
flat angles P-C4'-P energy: -23.026
tors. eta vs tors. theta energy: -42.287
Dist. restrs. and SS energy: 0.916 (S_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: 153
Temperature: 1.000000
Total energy: -530.766597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.766597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.018549 (E_RNA)
where:
Base-Base interactions energy: -364.766
where: short stacking energy: -149.950
Base-Backbone interact. energy: -0.794
local terms energy: -165.458564
where:
bonds (distance) C4'-P energy: -33.279
bonds (distance) P-C4' energy: -31.015
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -46.226
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: 9
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -498.184141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.184141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.497590 (E_RNA)
where:
Base-Base interactions energy: -352.092
where: short stacking energy: -139.050
Base-Backbone interact. energy: -0.722
local terms energy: -145.684198
where:
bonds (distance) C4'-P energy: -26.184
bonds (distance) P-C4' energy: -36.711
flat angles C4'-P-C4' energy: -33.883
flat angles P-C4'-P energy: -16.683
tors. eta vs tors. theta energy: -32.224
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: 4
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -471.624034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.624034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.274409 (E_RNA)
where:
Base-Base interactions energy: -313.019
where: short stacking energy: -131.731
Base-Backbone interact. energy: -0.712
local terms energy: -158.543323
where:
bonds (distance) C4'-P energy: -31.612
bonds (distance) P-C4' energy: -29.479
flat angles C4'-P-C4' energy: -34.298
flat angles P-C4'-P energy: -21.488
tors. eta vs tors. theta energy: -41.668
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: 6, replica: 8
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -495.991453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.991453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.510431 (E_RNA)
where:
Base-Base interactions energy: -349.273
where: short stacking energy: -139.356
Base-Backbone interact. energy: -0.240
local terms energy: -146.996677
where:
bonds (distance) C4'-P energy: -29.740
bonds (distance) P-C4' energy: -31.866
flat angles C4'-P-C4' energy: -32.673
flat angles P-C4'-P energy: -16.010
tors. eta vs tors. theta energy: -36.707
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: 7
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -455.857388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.857388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.312446 (E_RNA)
where:
Base-Base interactions energy: -312.146
where: short stacking energy: -122.551
Base-Backbone interact. energy: -0.920
local terms energy: -143.246706
where:
bonds (distance) C4'-P energy: -24.328
bonds (distance) P-C4' energy: -26.089
flat angles C4'-P-C4' energy: -37.268
flat angles P-C4'-P energy: -21.719
tors. eta vs tors. theta energy: -33.844
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: 8, replica: 10
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -480.928218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.928218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.192304 (E_RNA)
where:
Base-Base interactions energy: -329.833
where: short stacking energy: -132.382
Base-Backbone interact. energy: -0.951
local terms energy: -150.409069
where:
bonds (distance) C4'-P energy: -31.519
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -33.894
flat angles P-C4'-P energy: -21.129
tors. eta vs tors. theta energy: -34.345
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: 3
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -447.172364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.172364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.361958 (E_RNA)
where:
Base-Base interactions energy: -313.362
where: short stacking energy: -116.265
Base-Backbone interact. energy: 0.342
local terms energy: -134.341663
where:
bonds (distance) C4'-P energy: -38.401
bonds (distance) P-C4' energy: -27.909
flat angles C4'-P-C4' energy: -19.448
flat angles P-C4'-P energy: -18.610
tors. eta vs tors. theta energy: -29.973
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -416.862598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.862598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.153336 (E_RNA)
where:
Base-Base interactions energy: -306.168
where: short stacking energy: -104.440
Base-Backbone interact. energy: 1.261
local terms energy: -112.246089
where:
bonds (distance) C4'-P energy: -24.339
bonds (distance) P-C4' energy: -25.988
flat angles C4'-P-C4' energy: -25.896
flat angles P-C4'-P energy: -17.395
tors. eta vs tors. theta energy: -18.628
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: 1, replica: 1
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -549.075793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.075793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.751588 (E_RNA)
where:
Base-Base interactions energy: -367.784
where: short stacking energy: -146.237
Base-Backbone interact. energy: -1.251
local terms energy: -180.716980
where:
bonds (distance) C4'-P energy: -37.639
bonds (distance) P-C4' energy: -37.456
flat angles C4'-P-C4' energy: -36.488
flat angles P-C4'-P energy: -24.450
tors. eta vs tors. theta energy: -44.683
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -529.824594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.824594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.876933 (E_RNA)
where:
Base-Base interactions energy: -365.263
where: short stacking energy: -161.096
Base-Backbone interact. energy: -0.476
local terms energy: -164.137720
where:
bonds (distance) C4'-P energy: -31.512
bonds (distance) P-C4' energy: -30.770
flat angles C4'-P-C4' energy: -34.275
flat angles P-C4'-P energy: -22.939
tors. eta vs tors. theta energy: -44.641
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: 9
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -513.609137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.609137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.881421 (E_RNA)
where:
Base-Base interactions energy: -350.650
where: short stacking energy: -138.966
Base-Backbone interact. energy: -1.789
local terms energy: -161.442455
where:
bonds (distance) C4'-P energy: -29.061
bonds (distance) P-C4' energy: -37.402
flat angles C4'-P-C4' energy: -38.045
flat angles P-C4'-P energy: -17.233
tors. eta vs tors. theta energy: -39.700
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -505.943779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.943779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.433025 (E_RNA)
where:
Base-Base interactions energy: -356.058
where: short stacking energy: -129.233
Base-Backbone interact. energy: 0.194
local terms energy: -150.568469
where:
bonds (distance) C4'-P energy: -35.444
bonds (distance) P-C4' energy: -33.753
flat angles C4'-P-C4' energy: -31.411
flat angles P-C4'-P energy: -15.993
tors. eta vs tors. theta energy: -33.967
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: 5, replica: 8
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -479.380175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.380175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.148708 (E_RNA)
where:
Base-Base interactions energy: -328.664
where: short stacking energy: -137.821
Base-Backbone interact. energy: -0.684
local terms energy: -150.800209
where:
bonds (distance) C4'-P energy: -26.571
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -33.800
flat angles P-C4'-P energy: -21.873
tors. eta vs tors. theta energy: -38.325
Dist. restrs. and SS energy: 0.769 (S_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: 154
Temperature: 1.150000
Total energy: -475.367839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.367839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.592703 (E_RNA)
where:
Base-Base interactions energy: -327.408
where: short stacking energy: -140.285
Base-Backbone interact. energy: -1.038
local terms energy: -148.146622
where:
bonds (distance) C4'-P energy: -32.406
bonds (distance) P-C4' energy: -27.965
flat angles C4'-P-C4' energy: -30.510
flat angles P-C4'-P energy: -21.811
tors. eta vs tors. theta energy: -35.454
Dist. restrs. and SS energy: 1.225 (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: 7
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -464.401185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.401185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.693062 (E_RNA)
where:
Base-Base interactions energy: -322.189
where: short stacking energy: -126.581
Base-Backbone interact. energy: -0.171
local terms energy: -142.333271
where:
bonds (distance) C4'-P energy: -32.482
bonds (distance) P-C4' energy: -27.814
flat angles C4'-P-C4' energy: -32.468
flat angles P-C4'-P energy: -12.963
tors. eta vs tors. theta energy: -36.606
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -477.151613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.151613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.603463 (E_RNA)
where:
Base-Base interactions energy: -326.433
where: short stacking energy: -126.341
Base-Backbone interact. energy: -0.655
local terms energy: -150.515893
where:
bonds (distance) C4'-P energy: -24.367
bonds (distance) P-C4' energy: -27.741
flat angles C4'-P-C4' energy: -34.592
flat angles P-C4'-P energy: -23.819
tors. eta vs tors. theta energy: -39.997
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: 3
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -424.892493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.892493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.451796 (E_RNA)
where:
Base-Base interactions energy: -298.264
where: short stacking energy: -113.373
Base-Backbone interact. energy: 0.294
local terms energy: -127.481313
where:
bonds (distance) C4'-P energy: -25.457
bonds (distance) P-C4' energy: -36.445
flat angles C4'-P-C4' energy: -29.599
flat angles P-C4'-P energy: -10.486
tors. eta vs tors. theta energy: -25.495
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: 6
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -439.100473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.100473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.981179 (E_RNA)
where:
Base-Base interactions energy: -322.425
where: short stacking energy: -127.460
Base-Backbone interact. energy: 1.103
local terms energy: -118.659637
where:
bonds (distance) C4'-P energy: -21.590
bonds (distance) P-C4' energy: -18.454
flat angles C4'-P-C4' energy: -29.786
flat angles P-C4'-P energy: -12.314
tors. eta vs tors. theta energy: -36.516
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: 1
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -546.912906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.912906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.383110 (E_RNA)
where:
Base-Base interactions energy: -380.099
where: short stacking energy: -150.297
Base-Backbone interact. energy: -1.958
local terms energy: -166.325932
where:
bonds (distance) C4'-P energy: -32.000
bonds (distance) P-C4' energy: -35.018
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -24.276
tors. eta vs tors. theta energy: -42.722
Dist. restrs. and SS energy: 1.470 (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: 2
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -531.283977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.283977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.891808 (E_RNA)
where:
Base-Base interactions energy: -367.882
where: short stacking energy: -155.741
Base-Backbone interact. energy: -0.083
local terms energy: -163.926858
where:
bonds (distance) C4'-P energy: -31.259
bonds (distance) P-C4' energy: -35.676
flat angles C4'-P-C4' energy: -35.867
flat angles P-C4'-P energy: -17.918
tors. eta vs tors. theta energy: -43.206
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: 3, replica: 9
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -524.077163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.077163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.303857 (E_RNA)
where:
Base-Base interactions energy: -359.937
where: short stacking energy: -154.360
Base-Backbone interact. energy: -1.047
local terms energy: -163.319594
where:
bonds (distance) C4'-P energy: -32.837
bonds (distance) P-C4' energy: -28.865
flat angles C4'-P-C4' energy: -35.942
flat angles P-C4'-P energy: -22.057
tors. eta vs tors. theta energy: -43.618
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: 8
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -497.521464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.521464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.308030 (E_RNA)
where:
Base-Base interactions energy: -340.452
where: short stacking energy: -150.810
Base-Backbone interact. energy: -0.234
local terms energy: -157.621684
where:
bonds (distance) C4'-P energy: -24.577
bonds (distance) P-C4' energy: -28.990
flat angles C4'-P-C4' energy: -35.138
flat angles P-C4'-P energy: -23.160
tors. eta vs tors. theta energy: -45.757
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: 5, replica: 5
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -493.752434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.752434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.901310 (E_RNA)
where:
Base-Base interactions energy: -334.402
where: short stacking energy: -123.823
Base-Backbone interact. energy: -0.969
local terms energy: -158.531177
where:
bonds (distance) C4'-P energy: -34.921
bonds (distance) P-C4' energy: -30.815
flat angles C4'-P-C4' energy: -30.554
flat angles P-C4'-P energy: -22.603
tors. eta vs tors. theta energy: -39.638
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: 7
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -486.870923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.870923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.618023 (E_RNA)
where:
Base-Base interactions energy: -339.681
where: short stacking energy: -138.461
Base-Backbone interact. energy: -0.434
local terms energy: -147.502953
where:
bonds (distance) C4'-P energy: -24.114
bonds (distance) P-C4' energy: -33.731
flat angles C4'-P-C4' energy: -29.075
flat angles P-C4'-P energy: -19.349
tors. eta vs tors. theta energy: -41.233
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: 7, replica: 4
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -456.961404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.961404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.219653 (E_RNA)
where:
Base-Base interactions energy: -323.574
where: short stacking energy: -123.426
Base-Backbone interact. energy: -0.423
local terms energy: -133.222214
where:
bonds (distance) C4'-P energy: -19.581
bonds (distance) P-C4' energy: -19.980
flat angles C4'-P-C4' energy: -32.542
flat angles P-C4'-P energy: -21.994
tors. eta vs tors. theta energy: -39.125
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -445.915182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.915182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.115724 (E_RNA)
where:
Base-Base interactions energy: -308.351
where: short stacking energy: -116.164
Base-Backbone interact. energy: 0.304
local terms energy: -138.069288
where:
bonds (distance) C4'-P energy: -25.303
bonds (distance) P-C4' energy: -27.626
flat angles C4'-P-C4' energy: -35.306
flat angles P-C4'-P energy: -22.562
tors. eta vs tors. theta energy: -27.273
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -462.870269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.870269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.255532 (E_RNA)
where:
Base-Base interactions energy: -321.919
where: short stacking energy: -121.552
Base-Backbone interact. energy: -1.255
local terms energy: -140.081752
where:
bonds (distance) C4'-P energy: -24.034
bonds (distance) P-C4' energy: -21.397
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -26.244
tors. eta vs tors. theta energy: -37.869
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: 10, replica: 6
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -441.647505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.647505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.139988 (E_RNA)
where:
Base-Base interactions energy: -333.008
where: short stacking energy: -123.146
Base-Backbone interact. energy: -0.258
local terms energy: -108.873773
where:
bonds (distance) C4'-P energy: -21.049
bonds (distance) P-C4' energy: -23.985
flat angles C4'-P-C4' energy: -25.244
flat angles P-C4'-P energy: -8.945
tors. eta vs tors. theta energy: -29.651
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -540.729761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.729761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.665515 (E_RNA)
where:
Base-Base interactions energy: -370.828
where: short stacking energy: -153.609
Base-Backbone interact. energy: -0.288
local terms energy: -170.549464
where:
bonds (distance) C4'-P energy: -33.491
bonds (distance) P-C4' energy: -31.400
flat angles C4'-P-C4' energy: -32.812
flat angles P-C4'-P energy: -27.362
tors. eta vs tors. theta energy: -45.484
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -541.212674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.212674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.519895 (E_RNA)
where:
Base-Base interactions energy: -373.265
where: short stacking energy: -143.968
Base-Backbone interact. energy: 2.160
local terms energy: -170.414415
where:
bonds (distance) C4'-P energy: -29.498
bonds (distance) P-C4' energy: -37.277
flat angles C4'-P-C4' energy: -38.304
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -43.559
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: 9
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -518.688088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.688088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.276939 (E_RNA)
where:
Base-Base interactions energy: -361.096
where: short stacking energy: -150.555
Base-Backbone interact. energy: 1.952
local terms energy: -160.132634
where:
bonds (distance) C4'-P energy: -28.803
bonds (distance) P-C4' energy: -37.290
flat angles C4'-P-C4' energy: -34.960
flat angles P-C4'-P energy: -18.756
tors. eta vs tors. theta energy: -40.323
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: 4, replica: 8
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -495.697736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.697736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.960029 (E_RNA)
where:
Base-Base interactions energy: -341.643
where: short stacking energy: -140.149
Base-Backbone interact. energy: -0.447
local terms energy: -153.870521
where:
bonds (distance) C4'-P energy: -29.154
bonds (distance) P-C4' energy: -35.709
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -17.871
tors. eta vs tors. theta energy: -41.588
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: 5, replica: 5
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -485.679792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.679792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.944957 (E_RNA)
where:
Base-Base interactions energy: -328.542
where: short stacking energy: -126.439
Base-Backbone interact. energy: -1.111
local terms energy: -156.291864
where:
bonds (distance) C4'-P energy: -28.140
bonds (distance) P-C4' energy: -36.538
flat angles C4'-P-C4' energy: -35.642
flat angles P-C4'-P energy: -22.508
tors. eta vs tors. theta energy: -33.463
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -469.309220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.309220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.563516 (E_RNA)
where:
Base-Base interactions energy: -327.560
where: short stacking energy: -129.711
Base-Backbone interact. energy: 1.585
local terms energy: -143.588427
where:
bonds (distance) C4'-P energy: -26.160
bonds (distance) P-C4' energy: -30.567
flat angles C4'-P-C4' energy: -27.524
flat angles P-C4'-P energy: -26.277
tors. eta vs tors. theta energy: -33.060
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: 7, replica: 3
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -454.099693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.099693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.771813 (E_RNA)
where:
Base-Base interactions energy: -320.043
where: short stacking energy: -141.949
Base-Backbone interact. energy: -0.281
local terms energy: -134.447380
where:
bonds (distance) C4'-P energy: -20.973
bonds (distance) P-C4' energy: -24.987
flat angles C4'-P-C4' energy: -36.593
flat angles P-C4'-P energy: -14.925
tors. eta vs tors. theta energy: -36.969
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: 8, replica: 4
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -459.671197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.671197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.852331 (E_RNA)
where:
Base-Base interactions energy: -307.380
where: short stacking energy: -106.000
Base-Backbone interact. energy: -0.519
local terms energy: -151.954112
where:
bonds (distance) C4'-P energy: -35.463
bonds (distance) P-C4' energy: -33.956
flat angles C4'-P-C4' energy: -29.992
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -32.236
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: 10
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -462.970444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.970444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.813718 (E_RNA)
where:
Base-Base interactions energy: -320.663
where: short stacking energy: -125.429
Base-Backbone interact. energy: -0.640
local terms energy: -142.510314
where:
bonds (distance) C4'-P energy: -26.176
bonds (distance) P-C4' energy: -27.458
flat angles C4'-P-C4' energy: -32.725
flat angles P-C4'-P energy: -20.680
tors. eta vs tors. theta energy: -35.471
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -427.343496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.343496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.443219 (E_RNA)
where:
Base-Base interactions energy: -317.239
where: short stacking energy: -114.977
Base-Backbone interact. energy: 1.759
local terms energy: -112.963473
where:
bonds (distance) C4'-P energy: -24.752
bonds (distance) P-C4' energy: -15.087
flat angles C4'-P-C4' energy: -29.129
flat angles P-C4'-P energy: -17.254
tors. eta vs tors. theta energy: -26.742
Dist. restrs. and SS energy: 1.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -556.455943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.455943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.884354 (E_RNA)
where:
Base-Base interactions energy: -383.007
where: short stacking energy: -150.710
Base-Backbone interact. energy: -1.483
local terms energy: -172.394164
where:
bonds (distance) C4'-P energy: -32.554
bonds (distance) P-C4' energy: -36.544
flat angles C4'-P-C4' energy: -36.138
flat angles P-C4'-P energy: -23.159
tors. eta vs tors. theta energy: -43.999
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: 2, replica: 1
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -542.075321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.075321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.731938 (E_RNA)
where:
Base-Base interactions energy: -385.770
where: short stacking energy: -150.224
Base-Backbone interact. energy: -0.161
local terms energy: -157.800748
where:
bonds (distance) C4'-P energy: -30.628
bonds (distance) P-C4' energy: -33.340
flat angles C4'-P-C4' energy: -30.929
flat angles P-C4'-P energy: -21.404
tors. eta vs tors. theta energy: -41.499
Dist. restrs. and SS energy: 1.657 (S_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: 157
Temperature: 1.000000
Total energy: -513.489327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.489327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.665051 (E_RNA)
where:
Base-Base interactions energy: -355.437
where: short stacking energy: -140.714
Base-Backbone interact. energy: -1.340
local terms energy: -157.888204
where:
bonds (distance) C4'-P energy: -29.872
bonds (distance) P-C4' energy: -31.212
flat angles C4'-P-C4' energy: -34.199
flat angles P-C4'-P energy: -21.567
tors. eta vs tors. theta energy: -41.039
Dist. restrs. and SS energy: 1.176 (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: 5
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -508.314058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.314058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.321768 (E_RNA)
where:
Base-Base interactions energy: -350.881
where: short stacking energy: -141.780
Base-Backbone interact. energy: -1.652
local terms energy: -155.789540
where:
bonds (distance) C4'-P energy: -34.380
bonds (distance) P-C4' energy: -26.641
flat angles C4'-P-C4' energy: -31.005
flat angles P-C4'-P energy: -20.835
tors. eta vs tors. theta energy: -42.929
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -487.811883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.811883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.770424 (E_RNA)
where:
Base-Base interactions energy: -343.901
where: short stacking energy: -143.235
Base-Backbone interact. energy: -0.495
local terms energy: -144.374442
where:
bonds (distance) C4'-P energy: -24.211
bonds (distance) P-C4' energy: -33.025
flat angles C4'-P-C4' energy: -28.482
flat angles P-C4'-P energy: -19.808
tors. eta vs tors. theta energy: -38.849
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -470.451203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.451203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.518839 (E_RNA)
where:
Base-Base interactions energy: -329.882
where: short stacking energy: -120.139
Base-Backbone interact. energy: -0.417
local terms energy: -140.219282
where:
bonds (distance) C4'-P energy: -30.198
bonds (distance) P-C4' energy: -23.513
flat angles C4'-P-C4' energy: -31.187
flat angles P-C4'-P energy: -21.398
tors. eta vs tors. theta energy: -33.923
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: 7, replica: 7
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -459.317928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.317928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.276520 (E_RNA)
where:
Base-Base interactions energy: -322.812
where: short stacking energy: -121.223
Base-Backbone interact. energy: -1.627
local terms energy: -135.837745
where:
bonds (distance) C4'-P energy: -31.322
bonds (distance) P-C4' energy: -27.029
flat angles C4'-P-C4' energy: -28.664
flat angles P-C4'-P energy: -10.526
tors. eta vs tors. theta energy: -38.296
Dist. restrs. and SS energy: 0.959 (S_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: 157
Temperature: 1.250000
Total energy: -471.035328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.035328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.497712 (E_RNA)
where:
Base-Base interactions energy: -324.250
where: short stacking energy: -125.673
Base-Backbone interact. energy: -0.461
local terms energy: -146.786816
where:
bonds (distance) C4'-P energy: -24.846
bonds (distance) P-C4' energy: -33.593
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -23.911
tors. eta vs tors. theta energy: -33.949
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: 4
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -408.145984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.145984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.391633 (E_RNA)
where:
Base-Base interactions energy: -295.953
where: short stacking energy: -112.786
Base-Backbone interact. energy: 0.048
local terms energy: -112.486690
where:
bonds (distance) C4'-P energy: -24.471
bonds (distance) P-C4' energy: -27.335
flat angles C4'-P-C4' energy: -29.830
flat angles P-C4'-P energy: -16.213
tors. eta vs tors. theta energy: -14.637
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -428.957070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.957070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.674985 (E_RNA)
where:
Base-Base interactions energy: -311.778
where: short stacking energy: -118.019
Base-Backbone interact. energy: -1.103
local terms energy: -116.793454
where:
bonds (distance) C4'-P energy: -27.229
bonds (distance) P-C4' energy: -19.515
flat angles C4'-P-C4' energy: -25.589
flat angles P-C4'-P energy: -15.470
tors. eta vs tors. theta energy: -28.990
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: 1, replica: 1
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -550.904856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.904856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.563455 (E_RNA)
where:
Base-Base interactions energy: -384.994
where: short stacking energy: -155.980
Base-Backbone interact. energy: -0.658
local terms energy: -165.912017
where:
bonds (distance) C4'-P energy: -33.282
bonds (distance) P-C4' energy: -30.560
flat angles C4'-P-C4' energy: -38.116
flat angles P-C4'-P energy: -24.712
tors. eta vs tors. theta energy: -39.243
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: 2, replica: 2
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -529.657022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.657022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.284593 (E_RNA)
where:
Base-Base interactions energy: -372.103
where: short stacking energy: -156.913
Base-Backbone interact. energy: -1.026
local terms energy: -157.156471
where:
bonds (distance) C4'-P energy: -24.975
bonds (distance) P-C4' energy: -32.443
flat angles C4'-P-C4' energy: -31.646
flat angles P-C4'-P energy: -24.705
tors. eta vs tors. theta energy: -43.388
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -519.416229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.416229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.643528 (E_RNA)
where:
Base-Base interactions energy: -357.186
where: short stacking energy: -144.036
Base-Backbone interact. energy: -1.921
local terms energy: -160.536956
where:
bonds (distance) C4'-P energy: -30.698
bonds (distance) P-C4' energy: -30.257
flat angles C4'-P-C4' energy: -34.665
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -42.867
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: 9
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -508.237208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.237208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.958430 (E_RNA)
where:
Base-Base interactions energy: -349.763
where: short stacking energy: -139.253
Base-Backbone interact. energy: -0.511
local terms energy: -158.683975
where:
bonds (distance) C4'-P energy: -28.989
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -39.556
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -39.531
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -492.109979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.109979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.572976 (E_RNA)
where:
Base-Base interactions energy: -351.706
where: short stacking energy: -147.776
Base-Backbone interact. energy: 0.788
local terms energy: -141.654753
where:
bonds (distance) C4'-P energy: -31.298
bonds (distance) P-C4' energy: -24.180
flat angles C4'-P-C4' energy: -32.303
flat angles P-C4'-P energy: -19.360
tors. eta vs tors. theta energy: -34.513
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: 3
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -483.953439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.953439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.122851 (E_RNA)
where:
Base-Base interactions energy: -333.258
where: short stacking energy: -129.284
Base-Backbone interact. energy: -0.905
local terms energy: -149.959441
where:
bonds (distance) C4'-P energy: -31.236
bonds (distance) P-C4' energy: -37.304
flat angles C4'-P-C4' energy: -28.304
flat angles P-C4'-P energy: -18.969
tors. eta vs tors. theta energy: -34.147
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: 7
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -453.999781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.999781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.171496 (E_RNA)
where:
Base-Base interactions energy: -318.486
where: short stacking energy: -133.475
Base-Backbone interact. energy: -0.517
local terms energy: -136.168725
where:
bonds (distance) C4'-P energy: -25.772
bonds (distance) P-C4' energy: -21.991
flat angles C4'-P-C4' energy: -32.357
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: -40.571
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: 8, replica: 10
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -470.052543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.052543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.100640 (E_RNA)
where:
Base-Base interactions energy: -327.843
where: short stacking energy: -127.149
Base-Backbone interact. energy: -1.344
local terms energy: -141.913253
where:
bonds (distance) C4'-P energy: -20.485
bonds (distance) P-C4' energy: -28.697
flat angles C4'-P-C4' energy: -35.407
flat angles P-C4'-P energy: -21.910
tors. eta vs tors. theta energy: -35.414
Dist. restrs. and SS energy: 1.048 (S_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: 158
Temperature: 1.300000
Total energy: -424.683652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.683652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.305968 (E_RNA)
where:
Base-Base interactions energy: -304.568
where: short stacking energy: -115.611
Base-Backbone interact. energy: -1.395
local terms energy: -119.343110
where:
bonds (distance) C4'-P energy: -24.742
bonds (distance) P-C4' energy: -27.902
flat angles C4'-P-C4' energy: -31.294
flat angles P-C4'-P energy: -10.299
tors. eta vs tors. theta energy: -25.106
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: 10, replica: 6
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -425.038323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.038323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.352838 (E_RNA)
where:
Base-Base interactions energy: -301.250
where: short stacking energy: -114.147
Base-Backbone interact. energy: -0.968
local terms energy: -123.134839
where:
bonds (distance) C4'-P energy: -24.892
bonds (distance) P-C4' energy: -23.468
flat angles C4'-P-C4' energy: -26.737
flat angles P-C4'-P energy: -16.701
tors. eta vs tors. theta energy: -31.336
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: 1, replica: 1
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -559.449255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.449255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.292805 (E_RNA)
where:
Base-Base interactions energy: -385.470
where: short stacking energy: -155.867
Base-Backbone interact. energy: -0.962
local terms energy: -173.861251
where:
bonds (distance) C4'-P energy: -30.962
bonds (distance) P-C4' energy: -33.582
flat angles C4'-P-C4' energy: -41.646
flat angles P-C4'-P energy: -23.654
tors. eta vs tors. theta energy: -44.018
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -536.543177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.543177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.764232 (E_RNA)
where:
Base-Base interactions energy: -371.174
where: short stacking energy: -152.489
Base-Backbone interact. energy: -0.954
local terms energy: -164.636588
where:
bonds (distance) C4'-P energy: -30.786
bonds (distance) P-C4' energy: -30.131
flat angles C4'-P-C4' energy: -37.171
flat angles P-C4'-P energy: -25.123
tors. eta vs tors. theta energy: -41.426
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: 5
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -523.160681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.160681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.501375 (E_RNA)
where:
Base-Base interactions energy: -356.372
where: short stacking energy: -141.527
Base-Backbone interact. energy: -0.471
local terms energy: -166.658836
where:
bonds (distance) C4'-P energy: -35.040
bonds (distance) P-C4' energy: -27.685
flat angles C4'-P-C4' energy: -38.726
flat angles P-C4'-P energy: -23.942
tors. eta vs tors. theta energy: -41.266
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -493.405478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.405478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.665252 (E_RNA)
where:
Base-Base interactions energy: -344.271
where: short stacking energy: -136.960
Base-Backbone interact. energy: -1.947
local terms energy: -147.447375
where:
bonds (distance) C4'-P energy: -23.064
bonds (distance) P-C4' energy: -32.042
flat angles C4'-P-C4' energy: -35.708
flat angles P-C4'-P energy: -17.960
tors. eta vs tors. theta energy: -38.673
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -488.323017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.323017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.440137 (E_RNA)
where:
Base-Base interactions energy: -335.006
where: short stacking energy: -133.488
Base-Backbone interact. energy: -0.087
local terms energy: -154.346649
where:
bonds (distance) C4'-P energy: -35.970
bonds (distance) P-C4' energy: -34.306
flat angles C4'-P-C4' energy: -33.836
flat angles P-C4'-P energy: -15.342
tors. eta vs tors. theta energy: -34.893
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: 6, replica: 3
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -462.417951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.417951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.600758 (E_RNA)
where:
Base-Base interactions energy: -319.595
where: short stacking energy: -126.856
Base-Backbone interact. energy: -0.273
local terms energy: -142.732467
where:
bonds (distance) C4'-P energy: -25.476
bonds (distance) P-C4' energy: -28.494
flat angles C4'-P-C4' energy: -32.634
flat angles P-C4'-P energy: -25.119
tors. eta vs tors. theta energy: -31.010
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: 7
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -473.654429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.654429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.742511 (E_RNA)
where:
Base-Base interactions energy: -329.774
where: short stacking energy: -129.403
Base-Backbone interact. energy: -0.012
local terms energy: -143.956170
where:
bonds (distance) C4'-P energy: -29.892
bonds (distance) P-C4' energy: -24.926
flat angles C4'-P-C4' energy: -36.325
flat angles P-C4'-P energy: -19.774
tors. eta vs tors. theta energy: -33.039
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: 10
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -475.780869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.780869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.059014 (E_RNA)
where:
Base-Base interactions energy: -325.692
where: short stacking energy: -130.880
Base-Backbone interact. energy: 0.078
local terms energy: -150.445007
where:
bonds (distance) C4'-P energy: -27.496
bonds (distance) P-C4' energy: -26.031
flat angles C4'-P-C4' energy: -33.293
flat angles P-C4'-P energy: -25.119
tors. eta vs tors. theta energy: -38.507
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: 9, replica: 4
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -422.209213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.209213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.308104 (E_RNA)
where:
Base-Base interactions energy: -295.975
where: short stacking energy: -114.561
Base-Backbone interact. energy: -0.357
local terms energy: -126.976126
where:
bonds (distance) C4'-P energy: -27.451
bonds (distance) P-C4' energy: -30.290
flat angles C4'-P-C4' energy: -25.925
flat angles P-C4'-P energy: -18.839
tors. eta vs tors. theta energy: -24.472
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -437.136748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.136748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.427062 (E_RNA)
where:
Base-Base interactions energy: -310.200
where: short stacking energy: -115.402
Base-Backbone interact. energy: 0.248
local terms energy: -127.474773
where:
bonds (distance) C4'-P energy: -23.715
bonds (distance) P-C4' energy: -27.257
flat angles C4'-P-C4' energy: -32.432
flat angles P-C4'-P energy: -15.922
tors. eta vs tors. theta energy: -28.149
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: 1, replica: 1
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -540.735034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.735034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.209580 (E_RNA)
where:
Base-Base interactions energy: -378.143
where: short stacking energy: -158.901
Base-Backbone interact. energy: 1.758
local terms energy: -164.825026
where:
bonds (distance) C4'-P energy: -28.418
bonds (distance) P-C4' energy: -36.236
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -22.960
tors. eta vs tors. theta energy: -43.203
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: 2, replica: 2
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -541.525129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.525129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.064228 (E_RNA)
where:
Base-Base interactions energy: -369.503
where: short stacking energy: -154.492
Base-Backbone interact. energy: -0.498
local terms energy: -172.062745
where:
bonds (distance) C4'-P energy: -35.267
bonds (distance) P-C4' energy: -32.816
flat angles C4'-P-C4' energy: -36.515
flat angles P-C4'-P energy: -27.509
tors. eta vs tors. theta energy: -39.956
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: 3, replica: 9
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -512.452073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.452073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.565129 (E_RNA)
where:
Base-Base interactions energy: -347.288
where: short stacking energy: -131.482
Base-Backbone interact. energy: -1.313
local terms energy: -163.964525
where:
bonds (distance) C4'-P energy: -33.235
bonds (distance) P-C4' energy: -33.638
flat angles C4'-P-C4' energy: -32.296
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -41.852
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -498.915565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.915565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.937559 (E_RNA)
where:
Base-Base interactions energy: -348.894
where: short stacking energy: -142.043
Base-Backbone interact. energy: -0.660
local terms energy: -149.383236
where:
bonds (distance) C4'-P energy: -27.078
bonds (distance) P-C4' energy: -35.354
flat angles C4'-P-C4' energy: -30.066
flat angles P-C4'-P energy: -17.246
tors. eta vs tors. theta energy: -39.639
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -492.553371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.553371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.620326 (E_RNA)
where:
Base-Base interactions energy: -346.108
where: short stacking energy: -137.899
Base-Backbone interact. energy: 0.890
local terms energy: -147.401823
where:
bonds (distance) C4'-P energy: -28.231
bonds (distance) P-C4' energy: -32.559
flat angles C4'-P-C4' energy: -31.598
flat angles P-C4'-P energy: -19.190
tors. eta vs tors. theta energy: -35.824
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -490.111029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.111029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.195278 (E_RNA)
where:
Base-Base interactions energy: -344.104
where: short stacking energy: -131.697
Base-Backbone interact. energy: -0.549
local terms energy: -145.542873
where:
bonds (distance) C4'-P energy: -28.353
bonds (distance) P-C4' energy: -24.629
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -24.193
tors. eta vs tors. theta energy: -37.573
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -470.611094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.611094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.239885 (E_RNA)
where:
Base-Base interactions energy: -331.089
where: short stacking energy: -127.008
Base-Backbone interact. energy: -0.497
local terms energy: -139.653574
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -24.703
flat angles C4'-P-C4' energy: -35.663
flat angles P-C4'-P energy: -19.210
tors. eta vs tors. theta energy: -32.522
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -455.534952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.534952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.156555 (E_RNA)
where:
Base-Base interactions energy: -332.881
where: short stacking energy: -127.322
Base-Backbone interact. energy: -0.913
local terms energy: -122.362407
where:
bonds (distance) C4'-P energy: -15.396
bonds (distance) P-C4' energy: -23.022
flat angles C4'-P-C4' energy: -24.507
flat angles P-C4'-P energy: -16.503
tors. eta vs tors. theta energy: -42.934
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: 6
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -453.528512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.528512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.917082 (E_RNA)
where:
Base-Base interactions energy: -323.256
where: short stacking energy: -125.341
Base-Backbone interact. energy: -0.459
local terms energy: -130.202829
where:
bonds (distance) C4'-P energy: -24.261
bonds (distance) P-C4' energy: -31.615
flat angles C4'-P-C4' energy: -24.845
flat angles P-C4'-P energy: -14.011
tors. eta vs tors. theta energy: -35.472
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: 4
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -391.435056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.435056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.951203 (E_RNA)
where:
Base-Base interactions energy: -271.192
where: short stacking energy: -94.981
Base-Backbone interact. energy: -1.157
local terms energy: -119.603092
where:
bonds (distance) C4'-P energy: -27.528
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -17.691
flat angles P-C4'-P energy: -24.719
tors. eta vs tors. theta energy: -20.055
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -547.207724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.207724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.201919 (E_RNA)
where:
Base-Base interactions energy: -376.015
where: short stacking energy: -150.009
Base-Backbone interact. energy: -1.318
local terms energy: -170.869129
where:
bonds (distance) C4'-P energy: -33.019
bonds (distance) P-C4' energy: -29.624
flat angles C4'-P-C4' energy: -35.108
flat angles P-C4'-P energy: -28.753
tors. eta vs tors. theta energy: -44.366
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -536.630574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.630574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.704008 (E_RNA)
where:
Base-Base interactions energy: -366.336
where: short stacking energy: -146.229
Base-Backbone interact. energy: -1.359
local terms energy: -169.008876
where:
bonds (distance) C4'-P energy: -35.401
bonds (distance) P-C4' energy: -35.641
flat angles C4'-P-C4' energy: -32.035
flat angles P-C4'-P energy: -20.094
tors. eta vs tors. theta energy: -45.838
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: 9
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -516.768030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.768030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.117047 (E_RNA)
where:
Base-Base interactions energy: -350.883
where: short stacking energy: -147.007
Base-Backbone interact. energy: -0.890
local terms energy: -165.344176
where:
bonds (distance) C4'-P energy: -31.621
bonds (distance) P-C4' energy: -33.700
flat angles C4'-P-C4' energy: -34.086
flat angles P-C4'-P energy: -25.605
tors. eta vs tors. theta energy: -40.332
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -504.999468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.999468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.444595 (E_RNA)
where:
Base-Base interactions energy: -350.111
where: short stacking energy: -135.809
Base-Backbone interact. energy: -0.890
local terms energy: -154.444170
where:
bonds (distance) C4'-P energy: -26.927
bonds (distance) P-C4' energy: -34.474
flat angles C4'-P-C4' energy: -32.710
flat angles P-C4'-P energy: -24.570
tors. eta vs tors. theta energy: -35.763
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -492.148982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.148982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.527957 (E_RNA)
where:
Base-Base interactions energy: -327.289
where: short stacking energy: -125.896
Base-Backbone interact. energy: -1.388
local terms energy: -163.850922
where:
bonds (distance) C4'-P energy: -30.773
bonds (distance) P-C4' energy: -36.935
flat angles C4'-P-C4' energy: -36.411
flat angles P-C4'-P energy: -28.329
tors. eta vs tors. theta energy: -31.404
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: 6, replica: 8
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -469.627196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.627196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.109270 (E_RNA)
where:
Base-Base interactions energy: -318.380
where: short stacking energy: -118.460
Base-Backbone interact. energy: -0.876
local terms energy: -150.853799
where:
bonds (distance) C4'-P energy: -30.567
bonds (distance) P-C4' energy: -29.726
flat angles C4'-P-C4' energy: -32.188
flat angles P-C4'-P energy: -21.426
tors. eta vs tors. theta energy: -36.948
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: 7, replica: 10
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -470.622350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.622350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.889808 (E_RNA)
where:
Base-Base interactions energy: -319.762
where: short stacking energy: -133.163
Base-Backbone interact. energy: -1.291
local terms energy: -150.837063
where:
bonds (distance) C4'-P energy: -28.609
bonds (distance) P-C4' energy: -30.045
flat angles C4'-P-C4' energy: -36.075
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -34.577
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -459.406227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.406227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.059723 (E_RNA)
where:
Base-Base interactions energy: -321.464
where: short stacking energy: -126.449
Base-Backbone interact. energy: -0.552
local terms energy: -139.043748
where:
bonds (distance) C4'-P energy: -27.733
bonds (distance) P-C4' energy: -33.744
flat angles C4'-P-C4' energy: -27.321
flat angles P-C4'-P energy: -17.828
tors. eta vs tors. theta energy: -32.417
Dist. restrs. and SS energy: 1.653 (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: 6
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -439.571892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.571892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.809160 (E_RNA)
where:
Base-Base interactions energy: -317.740
where: short stacking energy: -118.650
Base-Backbone interact. energy: -0.020
local terms energy: -122.048951
where:
bonds (distance) C4'-P energy: -34.365
bonds (distance) P-C4' energy: -21.078
flat angles C4'-P-C4' energy: -28.208
flat angles P-C4'-P energy: -13.140
tors. eta vs tors. theta energy: -25.257
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -389.690642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.690642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.434611 (E_RNA)
where:
Base-Base interactions energy: -281.085
where: short stacking energy: -114.937
Base-Backbone interact. energy: -0.191
local terms energy: -112.158731
where:
bonds (distance) C4'-P energy: -23.869
bonds (distance) P-C4' energy: -33.442
flat angles C4'-P-C4' energy: -21.723
flat angles P-C4'-P energy: -10.479
tors. eta vs tors. theta energy: -22.644
Dist. restrs. and SS energy: 3.744 (S_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: 162
Temperature: 0.900000
Total energy: -552.404679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.404679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.046113 (E_RNA)
where:
Base-Base interactions energy: -383.931
where: short stacking energy: -154.306
Base-Backbone interact. energy: -0.588
local terms energy: -168.527397
where:
bonds (distance) C4'-P energy: -37.940
bonds (distance) P-C4' energy: -32.692
flat angles C4'-P-C4' energy: -34.222
flat angles P-C4'-P energy: -17.921
tors. eta vs tors. theta energy: -45.752
Dist. restrs. and SS energy: 0.641 (S_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: 162
Temperature: 0.950000
Total energy: -535.827768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.827768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.385038 (E_RNA)
where:
Base-Base interactions energy: -376.181
where: short stacking energy: -156.547
Base-Backbone interact. energy: -0.577
local terms energy: -159.626633
where:
bonds (distance) C4'-P energy: -31.460
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -32.707
flat angles P-C4'-P energy: -23.386
tors. eta vs tors. theta energy: -43.981
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: 3, replica: 9
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -516.933951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.933951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.258688 (E_RNA)
where:
Base-Base interactions energy: -360.782
where: short stacking energy: -143.793
Base-Backbone interact. energy: -0.535
local terms energy: -155.941611
where:
bonds (distance) C4'-P energy: -30.717
bonds (distance) P-C4' energy: -29.752
flat angles C4'-P-C4' energy: -33.650
flat angles P-C4'-P energy: -19.975
tors. eta vs tors. theta energy: -41.848
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: 3
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -505.363256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.363256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.471569 (E_RNA)
where:
Base-Base interactions energy: -343.470
where: short stacking energy: -141.801
Base-Backbone interact. energy: -2.667
local terms energy: -159.335238
where:
bonds (distance) C4'-P energy: -27.567
bonds (distance) P-C4' energy: -33.389
flat angles C4'-P-C4' energy: -37.971
flat angles P-C4'-P energy: -20.865
tors. eta vs tors. theta energy: -39.544
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -486.238013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.238013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.877853 (E_RNA)
where:
Base-Base interactions energy: -336.432
where: short stacking energy: -142.632
Base-Backbone interact. energy: -1.450
local terms energy: -148.995580
where:
bonds (distance) C4'-P energy: -34.235
bonds (distance) P-C4' energy: -29.901
flat angles C4'-P-C4' energy: -31.180
flat angles P-C4'-P energy: -16.225
tors. eta vs tors. theta energy: -37.454
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: 5
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -493.549181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.549181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.745855 (E_RNA)
where:
Base-Base interactions energy: -352.667
where: short stacking energy: -142.702
Base-Backbone interact. energy: -1.203
local terms energy: -139.875267
where:
bonds (distance) C4'-P energy: -28.499
bonds (distance) P-C4' energy: -26.597
flat angles C4'-P-C4' energy: -26.727
flat angles P-C4'-P energy: -18.482
tors. eta vs tors. theta energy: -39.571
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -483.177480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.177480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.166362 (E_RNA)
where:
Base-Base interactions energy: -339.987
where: short stacking energy: -135.787
Base-Backbone interact. energy: 0.208
local terms energy: -144.387259
where:
bonds (distance) C4'-P energy: -26.978
bonds (distance) P-C4' energy: -24.839
flat angles C4'-P-C4' energy: -37.542
flat angles P-C4'-P energy: -19.856
tors. eta vs tors. theta energy: -35.173
Dist. restrs. and SS energy: 0.989 (S_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: 162
Temperature: 1.250000
Total energy: -477.887497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.887497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.485584 (E_RNA)
where:
Base-Base interactions energy: -335.062
where: short stacking energy: -133.546
Base-Backbone interact. energy: -0.583
local terms energy: -142.840835
where:
bonds (distance) C4'-P energy: -24.415
bonds (distance) P-C4' energy: -29.721
flat angles C4'-P-C4' energy: -30.024
flat angles P-C4'-P energy: -24.406
tors. eta vs tors. theta energy: -34.275
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: 9, replica: 6
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -469.124579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.124579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.868976 (E_RNA)
where:
Base-Base interactions energy: -321.720
where: short stacking energy: -137.088
Base-Backbone interact. energy: -0.778
local terms energy: -147.371699
where:
bonds (distance) C4'-P energy: -28.084
bonds (distance) P-C4' energy: -28.741
flat angles C4'-P-C4' energy: -31.959
flat angles P-C4'-P energy: -22.767
tors. eta vs tors. theta energy: -35.821
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: 10, replica: 4
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -369.290893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.290893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.921975 (E_RNA)
where:
Base-Base interactions energy: -273.311
where: short stacking energy: -98.110
Base-Backbone interact. energy: -0.730
local terms energy: -102.880736
where:
bonds (distance) C4'-P energy: -18.314
bonds (distance) P-C4' energy: -22.239
flat angles C4'-P-C4' energy: -24.690
flat angles P-C4'-P energy: -16.638
tors. eta vs tors. theta energy: -21.000
Dist. restrs. and SS energy: 7.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -542.299012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.299012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.368237 (E_RNA)
where:
Base-Base interactions energy: -372.492
where: short stacking energy: -143.033
Base-Backbone interact. energy: -0.960
local terms energy: -169.915497
where:
bonds (distance) C4'-P energy: -37.085
bonds (distance) P-C4' energy: -34.240
flat angles C4'-P-C4' energy: -38.726
flat angles P-C4'-P energy: -19.031
tors. eta vs tors. theta energy: -40.833
Dist. restrs. and SS energy: 1.069 (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: 9
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -531.405051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.405051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.360829 (E_RNA)
where:
Base-Base interactions energy: -367.381
where: short stacking energy: -153.511
Base-Backbone interact. energy: -1.322
local terms energy: -163.657693
where:
bonds (distance) C4'-P energy: -32.195
bonds (distance) P-C4' energy: -28.831
flat angles C4'-P-C4' energy: -37.323
flat angles P-C4'-P energy: -20.390
tors. eta vs tors. theta energy: -44.919
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: 3, replica: 2
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -527.535721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.535721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.471839 (E_RNA)
where:
Base-Base interactions energy: -359.288
where: short stacking energy: -148.633
Base-Backbone interact. energy: -0.769
local terms energy: -169.414326
where:
bonds (distance) C4'-P energy: -33.135
bonds (distance) P-C4' energy: -34.343
flat angles C4'-P-C4' energy: -36.072
flat angles P-C4'-P energy: -21.570
tors. eta vs tors. theta energy: -44.294
Dist. restrs. and SS energy: 1.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -494.133551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.133551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.427423 (E_RNA)
where:
Base-Base interactions energy: -339.518
where: short stacking energy: -141.937
Base-Backbone interact. energy: -0.749
local terms energy: -154.160659
where:
bonds (distance) C4'-P energy: -36.664
bonds (distance) P-C4' energy: -28.731
flat angles C4'-P-C4' energy: -33.628
flat angles P-C4'-P energy: -22.904
tors. eta vs tors. theta energy: -32.233
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: 8
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -484.196351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.196351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.680010 (E_RNA)
where:
Base-Base interactions energy: -335.821
where: short stacking energy: -130.774
Base-Backbone interact. energy: -0.989
local terms energy: -147.869998
where:
bonds (distance) C4'-P energy: -23.243
bonds (distance) P-C4' energy: -32.518
flat angles C4'-P-C4' energy: -32.874
flat angles P-C4'-P energy: -22.365
tors. eta vs tors. theta energy: -36.870
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: 6, replica: 7
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -486.949316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.949316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.805931 (E_RNA)
where:
Base-Base interactions energy: -331.345
where: short stacking energy: -124.055
Base-Backbone interact. energy: -0.655
local terms energy: -155.805974
where:
bonds (distance) C4'-P energy: -33.031
bonds (distance) P-C4' energy: -30.913
flat angles C4'-P-C4' energy: -33.691
flat angles P-C4'-P energy: -18.605
tors. eta vs tors. theta energy: -39.567
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -480.227612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.227612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.936684 (E_RNA)
where:
Base-Base interactions energy: -337.385
where: short stacking energy: -132.434
Base-Backbone interact. energy: -0.544
local terms energy: -143.007740
where:
bonds (distance) C4'-P energy: -26.389
bonds (distance) P-C4' energy: -36.874
flat angles C4'-P-C4' energy: -35.889
flat angles P-C4'-P energy: -15.826
tors. eta vs tors. theta energy: -28.030
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -482.236497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.236497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.927760 (E_RNA)
where:
Base-Base interactions energy: -341.090
where: short stacking energy: -136.496
Base-Backbone interact. energy: -0.594
local terms energy: -141.243618
where:
bonds (distance) C4'-P energy: -24.670
bonds (distance) P-C4' energy: -22.288
flat angles C4'-P-C4' energy: -32.384
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -39.512
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: 9, replica: 6
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -455.841883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.841883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.824466 (E_RNA)
where:
Base-Base interactions energy: -312.472
where: short stacking energy: -125.360
Base-Backbone interact. energy: -1.557
local terms energy: -142.795541
where:
bonds (distance) C4'-P energy: -30.283
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -30.172
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -33.310
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: 4
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -410.951003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.951003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.984403 (E_RNA)
where:
Base-Base interactions energy: -288.922
where: short stacking energy: -107.184
Base-Backbone interact. energy: -0.189
local terms energy: -122.873512
where:
bonds (distance) C4'-P energy: -25.844
bonds (distance) P-C4' energy: -28.529
flat angles C4'-P-C4' energy: -30.620
flat angles P-C4'-P energy: -17.568
tors. eta vs tors. theta energy: -20.312
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -531.288497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.288497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.379618 (E_RNA)
where:
Base-Base interactions energy: -372.504
where: short stacking energy: -154.447
Base-Backbone interact. energy: -0.873
local terms energy: -158.002351
where:
bonds (distance) C4'-P energy: -28.469
bonds (distance) P-C4' energy: -33.097
flat angles C4'-P-C4' energy: -35.502
flat angles P-C4'-P energy: -22.093
tors. eta vs tors. theta energy: -38.841
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: 164
Temperature: 0.950000
Total energy: -526.577012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.577012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.302357 (E_RNA)
where:
Base-Base interactions energy: -365.437
where: short stacking energy: -142.984
Base-Backbone interact. energy: -0.657
local terms energy: -161.208470
where:
bonds (distance) C4'-P energy: -25.504
bonds (distance) P-C4' energy: -33.934
flat angles C4'-P-C4' energy: -40.633
flat angles P-C4'-P energy: -22.083
tors. eta vs tors. theta energy: -39.054
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -518.814227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.814227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.467071 (E_RNA)
where:
Base-Base interactions energy: -354.808
where: short stacking energy: -159.523
Base-Backbone interact. energy: -1.306
local terms energy: -163.353578
where:
bonds (distance) C4'-P energy: -28.024
bonds (distance) P-C4' energy: -31.259
flat angles C4'-P-C4' energy: -34.867
flat angles P-C4'-P energy: -25.650
tors. eta vs tors. theta energy: -43.554
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -500.727623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.727623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.975557 (E_RNA)
where:
Base-Base interactions energy: -341.615
where: short stacking energy: -139.386
Base-Backbone interact. energy: -0.447
local terms energy: -158.912997
where:
bonds (distance) C4'-P energy: -37.605
bonds (distance) P-C4' energy: -26.863
flat angles C4'-P-C4' energy: -36.750
flat angles P-C4'-P energy: -21.135
tors. eta vs tors. theta energy: -36.560
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: 8
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -482.597280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.597280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.830026 (E_RNA)
where:
Base-Base interactions energy: -327.715
where: short stacking energy: -121.460
Base-Backbone interact. energy: -0.440
local terms energy: -154.674447
where:
bonds (distance) C4'-P energy: -32.729
bonds (distance) P-C4' energy: -30.713
flat angles C4'-P-C4' energy: -33.893
flat angles P-C4'-P energy: -22.025
tors. eta vs tors. theta energy: -35.314
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -501.932737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.932737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.831348 (E_RNA)
where:
Base-Base interactions energy: -348.385
where: short stacking energy: -138.586
Base-Backbone interact. energy: -0.781
local terms energy: -153.665616
where:
bonds (distance) C4'-P energy: -33.232
bonds (distance) P-C4' energy: -28.778
flat angles C4'-P-C4' energy: -33.851
flat angles P-C4'-P energy: -17.720
tors. eta vs tors. theta energy: -40.085
Dist. restrs. and SS energy: 0.899 (S_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: 164
Temperature: 1.200000
Total energy: -473.854421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.854421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.029525 (E_RNA)
where:
Base-Base interactions energy: -338.983
where: short stacking energy: -136.150
Base-Backbone interact. energy: 0.220
local terms energy: -135.267062
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -32.109
flat angles C4'-P-C4' energy: -19.836
flat angles P-C4'-P energy: -23.774
tors. eta vs tors. theta energy: -34.278
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -457.260533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.260533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.800676 (E_RNA)
where:
Base-Base interactions energy: -308.757
where: short stacking energy: -114.244
Base-Backbone interact. energy: -0.619
local terms energy: -148.425343
where:
bonds (distance) C4'-P energy: -31.982
bonds (distance) P-C4' energy: -26.499
flat angles C4'-P-C4' energy: -36.251
flat angles P-C4'-P energy: -21.719
tors. eta vs tors. theta energy: -31.975
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: 9, replica: 6
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -428.615579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.615579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.172225 (E_RNA)
where:
Base-Base interactions energy: -300.109
where: short stacking energy: -117.587
Base-Backbone interact. energy: -0.494
local terms energy: -128.570036
where:
bonds (distance) C4'-P energy: -32.076
bonds (distance) P-C4' energy: -26.989
flat angles C4'-P-C4' energy: -28.568
flat angles P-C4'-P energy: -13.817
tors. eta vs tors. theta energy: -27.121
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: 4
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -379.967983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.967983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.792329 (E_RNA)
where:
Base-Base interactions energy: -272.099
where: short stacking energy: -100.917
Base-Backbone interact. energy: 7.591
local terms energy: -116.284073
where:
bonds (distance) C4'-P energy: -28.587
bonds (distance) P-C4' energy: -23.597
flat angles C4'-P-C4' energy: -28.168
flat angles P-C4'-P energy: -14.551
tors. eta vs tors. theta energy: -21.381
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -531.453412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.453412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.782916 (E_RNA)
where:
Base-Base interactions energy: -356.296
where: short stacking energy: -152.602
Base-Backbone interact. energy: -1.112
local terms energy: -174.374911
where:
bonds (distance) C4'-P energy: -35.689
bonds (distance) P-C4' energy: -36.163
flat angles C4'-P-C4' energy: -37.273
flat angles P-C4'-P energy: -21.993
tors. eta vs tors. theta energy: -43.257
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: 1
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -525.631349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.631349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.682785 (E_RNA)
where:
Base-Base interactions energy: -364.442
where: short stacking energy: -145.012
Base-Backbone interact. energy: -0.617
local terms energy: -161.623290
where:
bonds (distance) C4'-P energy: -33.989
bonds (distance) P-C4' energy: -35.457
flat angles C4'-P-C4' energy: -36.078
flat angles P-C4'-P energy: -20.920
tors. eta vs tors. theta energy: -35.179
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: 3, replica: 2
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -516.757039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.757039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.446912 (E_RNA)
where:
Base-Base interactions energy: -362.312
where: short stacking energy: -153.798
Base-Backbone interact. energy: 0.465
local terms energy: -155.599914
where:
bonds (distance) C4'-P energy: -28.626
bonds (distance) P-C4' energy: -32.318
flat angles C4'-P-C4' energy: -35.721
flat angles P-C4'-P energy: -23.260
tors. eta vs tors. theta energy: -35.675
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: 4, replica: 8
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -501.328923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.328923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.210458 (E_RNA)
where:
Base-Base interactions energy: -348.636
where: short stacking energy: -146.252
Base-Backbone interact. energy: -1.275
local terms energy: -152.299471
where:
bonds (distance) C4'-P energy: -26.928
bonds (distance) P-C4' energy: -26.154
flat angles C4'-P-C4' energy: -35.551
flat angles P-C4'-P energy: -21.663
tors. eta vs tors. theta energy: -42.003
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: 5, replica: 3
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -483.315852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.315852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.946940 (E_RNA)
where:
Base-Base interactions energy: -334.623
where: short stacking energy: -126.877
Base-Backbone interact. energy: -0.285
local terms energy: -149.039193
where:
bonds (distance) C4'-P energy: -29.969
bonds (distance) P-C4' energy: -32.375
flat angles C4'-P-C4' energy: -29.819
flat angles P-C4'-P energy: -23.775
tors. eta vs tors. theta energy: -33.101
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: 6, replica: 5
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -479.494706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.494706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.631338 (E_RNA)
where:
Base-Base interactions energy: -331.752
where: short stacking energy: -125.614
Base-Backbone interact. energy: -0.468
local terms energy: -147.411809
where:
bonds (distance) C4'-P energy: -35.615
bonds (distance) P-C4' energy: -26.003
flat angles C4'-P-C4' energy: -32.623
flat angles P-C4'-P energy: -17.764
tors. eta vs tors. theta energy: -35.406
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: 7
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -509.529916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.529916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.293594 (E_RNA)
where:
Base-Base interactions energy: -366.471
where: short stacking energy: -139.984
Base-Backbone interact. energy: -1.623
local terms energy: -142.200059
where:
bonds (distance) C4'-P energy: -19.846
bonds (distance) P-C4' energy: -30.515
flat angles C4'-P-C4' energy: -35.797
flat angles P-C4'-P energy: -11.853
tors. eta vs tors. theta energy: -44.190
Dist. restrs. and SS energy: 0.764 (S_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: 165
Temperature: 1.250000
Total energy: -458.256901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.256901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.646677 (E_RNA)
where:
Base-Base interactions energy: -323.378
where: short stacking energy: -121.717
Base-Backbone interact. energy: 0.437
local terms energy: -135.706328
where:
bonds (distance) C4'-P energy: -26.954
bonds (distance) P-C4' energy: -30.762
flat angles C4'-P-C4' energy: -32.168
flat angles P-C4'-P energy: -11.772
tors. eta vs tors. theta energy: -34.049
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: 10
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -443.397513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.397513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.258680 (E_RNA)
where:
Base-Base interactions energy: -302.051
where: short stacking energy: -116.138
Base-Backbone interact. energy: -1.404
local terms energy: -140.804152
where:
bonds (distance) C4'-P energy: -25.345
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -33.626
flat angles P-C4'-P energy: -15.379
tors. eta vs tors. theta energy: -37.537
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: 4
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -391.046502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.046502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.375488 (E_RNA)
where:
Base-Base interactions energy: -261.846
where: short stacking energy: -98.143
Base-Backbone interact. energy: -0.705
local terms energy: -128.823969
where:
bonds (distance) C4'-P energy: -23.741
bonds (distance) P-C4' energy: -29.097
flat angles C4'-P-C4' energy: -30.736
flat angles P-C4'-P energy: -22.479
tors. eta vs tors. theta energy: -22.771
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -534.969467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.969467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.380693 (E_RNA)
where:
Base-Base interactions energy: -364.476
where: short stacking energy: -154.531
Base-Backbone interact. energy: -1.574
local terms energy: -169.330386
where:
bonds (distance) C4'-P energy: -29.877
bonds (distance) P-C4' energy: -31.713
flat angles C4'-P-C4' energy: -36.911
flat angles P-C4'-P energy: -28.225
tors. eta vs tors. theta energy: -42.604
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: 2, replica: 9
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -532.595854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.595854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.830255 (E_RNA)
where:
Base-Base interactions energy: -359.946
where: short stacking energy: -154.933
Base-Backbone interact. energy: -0.894
local terms energy: -172.990095
where:
bonds (distance) C4'-P energy: -31.488
bonds (distance) P-C4' energy: -37.092
flat angles C4'-P-C4' energy: -39.050
flat angles P-C4'-P energy: -22.064
tors. eta vs tors. theta energy: -43.297
Dist. restrs. and SS energy: 1.234 (S_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: 166
Temperature: 1.000000
Total energy: -521.860560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.860560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.884276 (E_RNA)
where:
Base-Base interactions energy: -372.272
where: short stacking energy: -150.496
Base-Backbone interact. energy: -1.679
local terms energy: -147.932893
where:
bonds (distance) C4'-P energy: -30.730
bonds (distance) P-C4' energy: -31.907
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -13.073
tors. eta vs tors. theta energy: -40.712
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -507.591591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.591591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.719795 (E_RNA)
where:
Base-Base interactions energy: -341.649
where: short stacking energy: -134.268
Base-Backbone interact. energy: -0.950
local terms energy: -165.121440
where:
bonds (distance) C4'-P energy: -35.066
bonds (distance) P-C4' energy: -33.819
flat angles C4'-P-C4' energy: -28.513
flat angles P-C4'-P energy: -27.585
tors. eta vs tors. theta energy: -40.138
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: 5, replica: 3
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -499.417416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.417416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.036875 (E_RNA)
where:
Base-Base interactions energy: -349.101
where: short stacking energy: -127.114
Base-Backbone interact. energy: 0.556
local terms energy: -151.492670
where:
bonds (distance) C4'-P energy: -32.229
bonds (distance) P-C4' energy: -36.824
flat angles C4'-P-C4' energy: -23.978
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -38.216
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: 6, replica: 5
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -483.243348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.243348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.316043 (E_RNA)
where:
Base-Base interactions energy: -333.215
where: short stacking energy: -134.215
Base-Backbone interact. energy: 1.860
local terms energy: -151.961437
where:
bonds (distance) C4'-P energy: -37.147
bonds (distance) P-C4' energy: -20.713
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -25.642
tors. eta vs tors. theta energy: -37.317
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -474.349523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.349523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.854666 (E_RNA)
where:
Base-Base interactions energy: -335.504
where: short stacking energy: -139.034
Base-Backbone interact. energy: -1.217
local terms energy: -138.133378
where:
bonds (distance) C4'-P energy: -16.515
bonds (distance) P-C4' energy: -32.902
flat angles C4'-P-C4' energy: -33.420
flat angles P-C4'-P energy: -15.116
tors. eta vs tors. theta energy: -40.180
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: 8, replica: 6
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -456.035211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.035211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.384008 (E_RNA)
where:
Base-Base interactions energy: -325.840
where: short stacking energy: -120.449
Base-Backbone interact. energy: 3.214
local terms energy: -133.758113
where:
bonds (distance) C4'-P energy: -28.931
bonds (distance) P-C4' energy: -27.669
flat angles C4'-P-C4' energy: -30.398
flat angles P-C4'-P energy: -16.661
tors. eta vs tors. theta energy: -30.098
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -440.964070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.964070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.341757 (E_RNA)
where:
Base-Base interactions energy: -302.972
where: short stacking energy: -112.205
Base-Backbone interact. energy: -0.258
local terms energy: -138.112121
where:
bonds (distance) C4'-P energy: -30.788
bonds (distance) P-C4' energy: -24.697
flat angles C4'-P-C4' energy: -31.689
flat angles P-C4'-P energy: -20.550
tors. eta vs tors. theta energy: -30.388
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -395.007619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.007619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.042016 (E_RNA)
where:
Base-Base interactions energy: -269.894
where: short stacking energy: -109.658
Base-Backbone interact. energy: 0.493
local terms energy: -126.640855
where:
bonds (distance) C4'-P energy: -26.607
bonds (distance) P-C4' energy: -26.478
flat angles C4'-P-C4' energy: -30.610
flat angles P-C4'-P energy: -15.951
tors. eta vs tors. theta energy: -26.995
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: 1, replica: 1
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -543.609780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.609780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.238389 (E_RNA)
where:
Base-Base interactions energy: -371.565
where: short stacking energy: -151.993
Base-Backbone interact. energy: -0.031
local terms energy: -172.642219
where:
bonds (distance) C4'-P energy: -29.232
bonds (distance) P-C4' energy: -38.093
flat angles C4'-P-C4' energy: -38.007
flat angles P-C4'-P energy: -21.795
tors. eta vs tors. theta energy: -45.515
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: 2, replica: 8
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -531.747236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.747236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.884700 (E_RNA)
where:
Base-Base interactions energy: -377.488
where: short stacking energy: -152.150
Base-Backbone interact. energy: -0.619
local terms energy: -153.778130
where:
bonds (distance) C4'-P energy: -26.876
bonds (distance) P-C4' energy: -31.895
flat angles C4'-P-C4' energy: -32.295
flat angles P-C4'-P energy: -17.271
tors. eta vs tors. theta energy: -45.441
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -522.122020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.122020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.411573 (E_RNA)
where:
Base-Base interactions energy: -370.999
where: short stacking energy: -153.034
Base-Backbone interact. energy: -0.613
local terms energy: -150.800091
where:
bonds (distance) C4'-P energy: -25.385
bonds (distance) P-C4' energy: -29.336
flat angles C4'-P-C4' energy: -32.464
flat angles P-C4'-P energy: -20.089
tors. eta vs tors. theta energy: -43.526
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: 3
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -500.896425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.896425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.940476 (E_RNA)
where:
Base-Base interactions energy: -334.629
where: short stacking energy: -139.606
Base-Backbone interact. energy: -0.248
local terms energy: -166.063616
where:
bonds (distance) C4'-P energy: -34.606
bonds (distance) P-C4' energy: -37.496
flat angles C4'-P-C4' energy: -36.795
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -35.538
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: 5, replica: 2
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -492.117266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.117266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.364342 (E_RNA)
where:
Base-Base interactions energy: -338.069
where: short stacking energy: -138.612
Base-Backbone interact. energy: -0.716
local terms energy: -153.579649
where:
bonds (distance) C4'-P energy: -22.271
bonds (distance) P-C4' energy: -35.434
flat angles C4'-P-C4' energy: -37.102
flat angles P-C4'-P energy: -17.774
tors. eta vs tors. theta energy: -41.000
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: 5
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -465.840628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.840628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.105953 (E_RNA)
where:
Base-Base interactions energy: -334.465
where: short stacking energy: -124.587
Base-Backbone interact. energy: -0.639
local terms energy: -131.001157
where:
bonds (distance) C4'-P energy: -26.966
bonds (distance) P-C4' energy: -32.304
flat angles C4'-P-C4' energy: -25.322
flat angles P-C4'-P energy: -14.180
tors. eta vs tors. theta energy: -32.229
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -481.753493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.753493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.082278 (E_RNA)
where:
Base-Base interactions energy: -339.929
where: short stacking energy: -127.829
Base-Backbone interact. energy: -0.561
local terms energy: -141.592741
where:
bonds (distance) C4'-P energy: -27.954
bonds (distance) P-C4' energy: -22.893
flat angles C4'-P-C4' energy: -32.316
flat angles P-C4'-P energy: -17.765
tors. eta vs tors. theta energy: -40.665
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: 10
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -459.936562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.936562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.446531 (E_RNA)
where:
Base-Base interactions energy: -322.307
where: short stacking energy: -118.997
Base-Backbone interact. energy: -0.551
local terms energy: -137.588431
where:
bonds (distance) C4'-P energy: -27.491
bonds (distance) P-C4' energy: -22.994
flat angles C4'-P-C4' energy: -36.557
flat angles P-C4'-P energy: -18.892
tors. eta vs tors. theta energy: -31.655
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: 9, replica: 6
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -438.613772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.613772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.859868 (E_RNA)
where:
Base-Base interactions energy: -312.247
where: short stacking energy: -117.698
Base-Backbone interact. energy: 3.835
local terms energy: -130.447365
where:
bonds (distance) C4'-P energy: -27.349
bonds (distance) P-C4' energy: -30.498
flat angles C4'-P-C4' energy: -23.272
flat angles P-C4'-P energy: -18.535
tors. eta vs tors. theta energy: -30.792
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -359.468713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.468713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.504240 (E_RNA)
where:
Base-Base interactions energy: -241.294
where: short stacking energy: -93.908
Base-Backbone interact. energy: -0.688
local terms energy: -119.522507
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -27.895
flat angles C4'-P-C4' energy: -26.725
flat angles P-C4'-P energy: -14.800
tors. eta vs tors. theta energy: -25.295
Dist. restrs. and SS energy: 2.036 (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: 8
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -540.130409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.130409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.408357 (E_RNA)
where:
Base-Base interactions energy: -367.684
where: short stacking energy: -152.556
Base-Backbone interact. energy: -1.426
local terms energy: -171.298245
where:
bonds (distance) C4'-P energy: -33.880
bonds (distance) P-C4' energy: -35.595
flat angles C4'-P-C4' energy: -35.474
flat angles P-C4'-P energy: -23.624
tors. eta vs tors. theta energy: -42.725
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: 1
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -537.615290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.615290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.204937 (E_RNA)
where:
Base-Base interactions energy: -379.223
where: short stacking energy: -151.997
Base-Backbone interact. energy: -0.138
local terms energy: -158.843772
where:
bonds (distance) C4'-P energy: -29.504
bonds (distance) P-C4' energy: -36.736
flat angles C4'-P-C4' energy: -31.725
flat angles P-C4'-P energy: -16.590
tors. eta vs tors. theta energy: -44.289
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -513.359401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.359401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.467415 (E_RNA)
where:
Base-Base interactions energy: -355.169
where: short stacking energy: -147.805
Base-Backbone interact. energy: -0.490
local terms energy: -157.808559
where:
bonds (distance) C4'-P energy: -31.382
bonds (distance) P-C4' energy: -34.795
flat angles C4'-P-C4' energy: -34.828
flat angles P-C4'-P energy: -17.994
tors. eta vs tors. theta energy: -38.809
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -512.570603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.570603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.743538 (E_RNA)
where:
Base-Base interactions energy: -364.171
where: short stacking energy: -152.343
Base-Backbone interact. energy: 1.326
local terms energy: -149.898621
where:
bonds (distance) C4'-P energy: -30.420
bonds (distance) P-C4' energy: -23.348
flat angles C4'-P-C4' energy: -33.385
flat angles P-C4'-P energy: -21.987
tors. eta vs tors. theta energy: -40.758
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -484.570830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.570830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.447721 (E_RNA)
where:
Base-Base interactions energy: -330.799
where: short stacking energy: -135.649
Base-Backbone interact. energy: -0.681
local terms energy: -153.967147
where:
bonds (distance) C4'-P energy: -30.316
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -39.266
flat angles P-C4'-P energy: -23.720
tors. eta vs tors. theta energy: -32.520
Dist. restrs. and SS energy: 0.877 (S_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: 168
Temperature: 1.150000
Total energy: -475.037279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.037279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.395390 (E_RNA)
where:
Base-Base interactions energy: -330.646
where: short stacking energy: -133.361
Base-Backbone interact. energy: -0.459
local terms energy: -144.289821
where:
bonds (distance) C4'-P energy: -26.842
bonds (distance) P-C4' energy: -22.525
flat angles C4'-P-C4' energy: -36.645
flat angles P-C4'-P energy: -21.787
tors. eta vs tors. theta energy: -36.492
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -465.105472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.105472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.533109 (E_RNA)
where:
Base-Base interactions energy: -329.070
where: short stacking energy: -136.543
Base-Backbone interact. energy: -0.547
local terms energy: -135.915753
where:
bonds (distance) C4'-P energy: -30.975
bonds (distance) P-C4' energy: -28.319
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -13.935
tors. eta vs tors. theta energy: -29.690
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: 7
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -453.550929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.550929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.209186 (E_RNA)
where:
Base-Base interactions energy: -323.584
where: short stacking energy: -124.414
Base-Backbone interact. energy: -0.547
local terms energy: -130.078200
where:
bonds (distance) C4'-P energy: -29.505
bonds (distance) P-C4' energy: -26.719
flat angles C4'-P-C4' energy: -23.780
flat angles P-C4'-P energy: -17.135
tors. eta vs tors. theta energy: -32.938
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: 9, replica: 6
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -448.697969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.697969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.893177 (E_RNA)
where:
Base-Base interactions energy: -316.514
where: short stacking energy: -120.885
Base-Backbone interact. energy: 0.465
local terms energy: -132.843851
where:
bonds (distance) C4'-P energy: -32.635
bonds (distance) P-C4' energy: -16.468
flat angles C4'-P-C4' energy: -36.249
flat angles P-C4'-P energy: -17.557
tors. eta vs tors. theta energy: -29.935
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -374.842920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.842920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.708293 (E_RNA)
where:
Base-Base interactions energy: -268.197
where: short stacking energy: -97.347
Base-Backbone interact. energy: 5.498
local terms energy: -113.009379
where:
bonds (distance) C4'-P energy: -24.338
bonds (distance) P-C4' energy: -23.076
flat angles C4'-P-C4' energy: -30.570
flat angles P-C4'-P energy: -19.512
tors. eta vs tors. theta energy: -15.514
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: 8
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -543.260853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.260853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.431119 (E_RNA)
where:
Base-Base interactions energy: -374.258
where: short stacking energy: -158.931
Base-Backbone interact. energy: -0.947
local terms energy: -168.225692
where:
bonds (distance) C4'-P energy: -28.092
bonds (distance) P-C4' energy: -35.871
flat angles C4'-P-C4' energy: -34.996
flat angles P-C4'-P energy: -20.928
tors. eta vs tors. theta energy: -48.339
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: 3
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -519.808984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.808984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.998190 (E_RNA)
where:
Base-Base interactions energy: -360.153
where: short stacking energy: -149.506
Base-Backbone interact. energy: -0.867
local terms energy: -158.978660
where:
bonds (distance) C4'-P energy: -32.852
bonds (distance) P-C4' energy: -32.007
flat angles C4'-P-C4' energy: -34.902
flat angles P-C4'-P energy: -24.086
tors. eta vs tors. theta energy: -35.131
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: 1
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -534.028096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.028096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.247644 (E_RNA)
where:
Base-Base interactions energy: -364.757
where: short stacking energy: -148.583
Base-Backbone interact. energy: 0.767
local terms energy: -170.257359
where:
bonds (distance) C4'-P energy: -25.272
bonds (distance) P-C4' energy: -35.936
flat angles C4'-P-C4' energy: -36.274
flat angles P-C4'-P energy: -26.273
tors. eta vs tors. theta energy: -46.502
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: 9
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -497.549832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.549832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.176402 (E_RNA)
where:
Base-Base interactions energy: -336.666
where: short stacking energy: -141.859
Base-Backbone interact. energy: -1.141
local terms energy: -160.369934
where:
bonds (distance) C4'-P energy: -31.686
bonds (distance) P-C4' energy: -31.941
flat angles C4'-P-C4' energy: -33.370
flat angles P-C4'-P energy: -18.423
tors. eta vs tors. theta energy: -44.949
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: 5, replica: 5
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -477.852470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.852470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.880311 (E_RNA)
where:
Base-Base interactions energy: -337.271
where: short stacking energy: -137.219
Base-Backbone interact. energy: -0.293
local terms energy: -140.316097
where:
bonds (distance) C4'-P energy: -20.474
bonds (distance) P-C4' energy: -29.723
flat angles C4'-P-C4' energy: -30.110
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -39.014
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -487.598990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.598990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.782644 (E_RNA)
where:
Base-Base interactions energy: -325.235
where: short stacking energy: -123.885
Base-Backbone interact. energy: -0.867
local terms energy: -162.681391
where:
bonds (distance) C4'-P energy: -30.007
bonds (distance) P-C4' energy: -36.596
flat angles C4'-P-C4' energy: -34.743
flat angles P-C4'-P energy: -23.849
tors. eta vs tors. theta energy: -37.486
Dist. restrs. and SS energy: 1.184 (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: 169
Temperature: 1.200000
Total energy: -467.068028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.068028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.690993 (E_RNA)
where:
Base-Base interactions energy: -333.585
where: short stacking energy: -125.116
Base-Backbone interact. energy: -0.517
local terms energy: -133.589861
where:
bonds (distance) C4'-P energy: -25.007
bonds (distance) P-C4' energy: -22.985
flat angles C4'-P-C4' energy: -31.688
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -31.239
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: 6
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -449.444976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.444976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.799645 (E_RNA)
where:
Base-Base interactions energy: -322.840
where: short stacking energy: -126.165
Base-Backbone interact. energy: -0.530
local terms energy: -126.429279
where:
bonds (distance) C4'-P energy: -30.732
bonds (distance) P-C4' energy: -19.254
flat angles C4'-P-C4' energy: -33.082
flat angles P-C4'-P energy: -9.750
tors. eta vs tors. theta energy: -33.611
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: 9, replica: 7
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -444.047327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.047327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.208428 (E_RNA)
where:
Base-Base interactions energy: -309.616
where: short stacking energy: -115.404
Base-Backbone interact. energy: 1.635
local terms energy: -136.226899
where:
bonds (distance) C4'-P energy: -28.740
bonds (distance) P-C4' energy: -25.619
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -19.889
tors. eta vs tors. theta energy: -29.317
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -404.898726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.898726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.143507 (E_RNA)
where:
Base-Base interactions energy: -277.638
where: short stacking energy: -103.043
Base-Backbone interact. energy: -0.876
local terms energy: -126.628961
where:
bonds (distance) C4'-P energy: -27.915
bonds (distance) P-C4' energy: -27.413
flat angles C4'-P-C4' energy: -25.247
flat angles P-C4'-P energy: -19.185
tors. eta vs tors. theta energy: -26.870
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: 1, replica: 8
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -546.345173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.345173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.549455 (E_RNA)
where:
Base-Base interactions energy: -384.787
where: short stacking energy: -152.201
Base-Backbone interact. energy: -0.758
local terms energy: -161.005185
where:
bonds (distance) C4'-P energy: -36.069
bonds (distance) P-C4' energy: -29.757
flat angles C4'-P-C4' energy: -33.732
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -40.045
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: 3
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -523.868031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.868031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.963407 (E_RNA)
where:
Base-Base interactions energy: -366.074
where: short stacking energy: -142.755
Base-Backbone interact. energy: -0.495
local terms energy: -157.394259
where:
bonds (distance) C4'-P energy: -27.614
bonds (distance) P-C4' energy: -29.790
flat angles C4'-P-C4' energy: -35.447
flat angles P-C4'-P energy: -25.972
tors. eta vs tors. theta energy: -38.571
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: 1
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -513.772771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.772771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.253836 (E_RNA)
where:
Base-Base interactions energy: -348.287
where: short stacking energy: -142.625
Base-Backbone interact. energy: 0.871
local terms energy: -166.838249
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -37.193
flat angles C4'-P-C4' energy: -36.582
flat angles P-C4'-P energy: -23.588
tors. eta vs tors. theta energy: -43.580
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -509.307652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.307652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.733278 (E_RNA)
where:
Base-Base interactions energy: -350.250
where: short stacking energy: -142.570
Base-Backbone interact. energy: -0.742
local terms energy: -158.741728
where:
bonds (distance) C4'-P energy: -34.320
bonds (distance) P-C4' energy: -25.804
flat angles C4'-P-C4' energy: -34.819
flat angles P-C4'-P energy: -22.827
tors. eta vs tors. theta energy: -40.972
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: 5, replica: 10
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -498.642683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.642683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.261156 (E_RNA)
where:
Base-Base interactions energy: -344.941
where: short stacking energy: -137.187
Base-Backbone interact. energy: 0.000
local terms energy: -154.320523
where:
bonds (distance) C4'-P energy: -31.446
bonds (distance) P-C4' energy: -33.453
flat angles C4'-P-C4' energy: -30.849
flat angles P-C4'-P energy: -20.229
tors. eta vs tors. theta energy: -38.344
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -464.022800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.022800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.935342 (E_RNA)
where:
Base-Base interactions energy: -325.767
where: short stacking energy: -125.953
Base-Backbone interact. energy: -0.314
local terms energy: -138.854414
where:
bonds (distance) C4'-P energy: -30.311
bonds (distance) P-C4' energy: -28.070
flat angles C4'-P-C4' energy: -31.790
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -30.507
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -465.373937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.373937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.882593 (E_RNA)
where:
Base-Base interactions energy: -329.060
where: short stacking energy: -124.207
Base-Backbone interact. energy: -0.668
local terms energy: -136.154429
where:
bonds (distance) C4'-P energy: -31.140
bonds (distance) P-C4' energy: -32.482
flat angles C4'-P-C4' energy: -27.084
flat angles P-C4'-P energy: -15.344
tors. eta vs tors. theta energy: -30.104
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: 8, replica: 2
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -448.655540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.655540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.406185 (E_RNA)
where:
Base-Base interactions energy: -295.352
where: short stacking energy: -102.170
Base-Backbone interact. energy: -1.843
local terms energy: -152.211727
where:
bonds (distance) C4'-P energy: -29.975
bonds (distance) P-C4' energy: -32.494
flat angles C4'-P-C4' energy: -32.399
flat angles P-C4'-P energy: -25.438
tors. eta vs tors. theta energy: -31.906
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -409.274983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.274983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.407346 (E_RNA)
where:
Base-Base interactions energy: -280.222
where: short stacking energy: -106.950
Base-Backbone interact. energy: -0.245
local terms energy: -128.940517
where:
bonds (distance) C4'-P energy: -23.783
bonds (distance) P-C4' energy: -25.657
flat angles C4'-P-C4' energy: -30.238
flat angles P-C4'-P energy: -17.302
tors. eta vs tors. theta energy: -31.961
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: 10, replica: 7
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -435.051578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.051578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.768574 (E_RNA)
where:
Base-Base interactions energy: -288.110
where: short stacking energy: -117.422
Base-Backbone interact. energy: -0.880
local terms energy: -146.778719
where:
bonds (distance) C4'-P energy: -31.721
bonds (distance) P-C4' energy: -30.638
flat angles C4'-P-C4' energy: -30.197
flat angles P-C4'-P energy: -19.986
tors. eta vs tors. theta energy: -34.237
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -539.139456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.139456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.282782 (E_RNA)
where:
Base-Base interactions energy: -377.705
where: short stacking energy: -157.507
Base-Backbone interact. energy: -1.013
local terms energy: -160.564377
where:
bonds (distance) C4'-P energy: -28.462
bonds (distance) P-C4' energy: -30.778
flat angles C4'-P-C4' energy: -39.165
flat angles P-C4'-P energy: -20.213
tors. eta vs tors. theta energy: -41.947
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -532.867648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.867648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.153687 (E_RNA)
where:
Base-Base interactions energy: -370.161
where: short stacking energy: -154.733
Base-Backbone interact. energy: -0.542
local terms energy: -162.450194
where:
bonds (distance) C4'-P energy: -31.760
bonds (distance) P-C4' energy: -35.873
flat angles C4'-P-C4' energy: -39.963
flat angles P-C4'-P energy: -14.205
tors. eta vs tors. theta energy: -40.650
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -515.519617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.519617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.230914 (E_RNA)
where:
Base-Base interactions energy: -356.304
where: short stacking energy: -151.315
Base-Backbone interact. energy: -0.820
local terms energy: -159.107297
where:
bonds (distance) C4'-P energy: -33.404
bonds (distance) P-C4' energy: -23.837
flat angles C4'-P-C4' energy: -35.715
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -42.570
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: 4, replica: 10
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -510.419807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.419807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.885006 (E_RNA)
where:
Base-Base interactions energy: -353.041
where: short stacking energy: -139.518
Base-Backbone interact. energy: -0.477
local terms energy: -157.366514
where:
bonds (distance) C4'-P energy: -33.387
bonds (distance) P-C4' energy: -20.159
flat angles C4'-P-C4' energy: -36.388
flat angles P-C4'-P energy: -23.337
tors. eta vs tors. theta energy: -44.095
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -494.735901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.735901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.688432 (E_RNA)
where:
Base-Base interactions energy: -340.436
where: short stacking energy: -146.388
Base-Backbone interact. energy: -0.279
local terms energy: -154.973314
where:
bonds (distance) C4'-P energy: -26.881
bonds (distance) P-C4' energy: -34.089
flat angles C4'-P-C4' energy: -34.845
flat angles P-C4'-P energy: -17.946
tors. eta vs tors. theta energy: -41.211
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: 6, replica: 5
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -465.535495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.535495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.882521 (E_RNA)
where:
Base-Base interactions energy: -323.637
where: short stacking energy: -124.215
Base-Backbone interact. energy: -0.935
local terms energy: -141.310567
where:
bonds (distance) C4'-P energy: -28.312
bonds (distance) P-C4' energy: -29.777
flat angles C4'-P-C4' energy: -35.341
flat angles P-C4'-P energy: -13.097
tors. eta vs tors. theta energy: -34.783
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: 6
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -468.837001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.837001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.368383 (E_RNA)
where:
Base-Base interactions energy: -337.510
where: short stacking energy: -136.461
Base-Backbone interact. energy: -0.589
local terms energy: -131.269342
where:
bonds (distance) C4'-P energy: -29.322
bonds (distance) P-C4' energy: -26.844
flat angles C4'-P-C4' energy: -29.154
flat angles P-C4'-P energy: -15.158
tors. eta vs tors. theta energy: -30.790
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: 8, replica: 2
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -444.807356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.807356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.473840 (E_RNA)
where:
Base-Base interactions energy: -304.142
where: short stacking energy: -119.112
Base-Backbone interact. energy: -0.409
local terms energy: -140.923139
where:
bonds (distance) C4'-P energy: -32.398
bonds (distance) P-C4' energy: -30.718
flat angles C4'-P-C4' energy: -31.282
flat angles P-C4'-P energy: -18.255
tors. eta vs tors. theta energy: -28.269
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -416.795346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.795346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.387749 (E_RNA)
where:
Base-Base interactions energy: -294.351
where: short stacking energy: -114.404
Base-Backbone interact. energy: 1.362
local terms energy: -124.397853
where:
bonds (distance) C4'-P energy: -25.891
bonds (distance) P-C4' energy: -26.808
flat angles C4'-P-C4' energy: -19.211
flat angles P-C4'-P energy: -23.808
tors. eta vs tors. theta energy: -28.680
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -432.444229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.444229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.926941 (E_RNA)
where:
Base-Base interactions energy: -297.100
where: short stacking energy: -110.896
Base-Backbone interact. energy: -1.034
local terms energy: -134.792867
where:
bonds (distance) C4'-P energy: -29.933
bonds (distance) P-C4' energy: -25.986
flat angles C4'-P-C4' energy: -28.100
flat angles P-C4'-P energy: -20.738
tors. eta vs tors. theta energy: -30.036
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: 1, replica: 8
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -535.704141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.704141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.927176 (E_RNA)
where:
Base-Base interactions energy: -364.454
where: short stacking energy: -139.595
Base-Backbone interact. energy: -0.219
local terms energy: -171.253982
where:
bonds (distance) C4'-P energy: -31.379
bonds (distance) P-C4' energy: -34.135
flat angles C4'-P-C4' energy: -39.661
flat angles P-C4'-P energy: -26.606
tors. eta vs tors. theta energy: -39.472
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -537.054883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.054883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.582296 (E_RNA)
where:
Base-Base interactions energy: -375.051
where: short stacking energy: -162.505
Base-Backbone interact. energy: 0.602
local terms energy: -163.133985
where:
bonds (distance) C4'-P energy: -29.476
bonds (distance) P-C4' energy: -31.406
flat angles C4'-P-C4' energy: -38.957
flat angles P-C4'-P energy: -20.908
tors. eta vs tors. theta energy: -42.387
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -523.561665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.561665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.808240 (E_RNA)
where:
Base-Base interactions energy: -363.999
where: short stacking energy: -151.286
Base-Backbone interact. energy: -0.731
local terms energy: -159.078091
where:
bonds (distance) C4'-P energy: -27.084
bonds (distance) P-C4' energy: -33.892
flat angles C4'-P-C4' energy: -34.386
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -42.487
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: 4, replica: 10
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -521.366550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.366550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.828903 (E_RNA)
where:
Base-Base interactions energy: -368.128
where: short stacking energy: -129.104
Base-Backbone interact. energy: -1.442
local terms energy: -152.258679
where:
bonds (distance) C4'-P energy: -30.797
bonds (distance) P-C4' energy: -32.075
flat angles C4'-P-C4' energy: -32.450
flat angles P-C4'-P energy: -25.744
tors. eta vs tors. theta energy: -31.193
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: 5, replica: 5
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -479.261854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.261854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.728711 (E_RNA)
where:
Base-Base interactions energy: -337.064
where: short stacking energy: -130.467
Base-Backbone interact. energy: -0.208
local terms energy: -142.456988
where:
bonds (distance) C4'-P energy: -25.414
bonds (distance) P-C4' energy: -30.080
flat angles C4'-P-C4' energy: -37.535
flat angles P-C4'-P energy: -17.582
tors. eta vs tors. theta energy: -31.845
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: 6, replica: 9
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -495.627959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.627959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.961650 (E_RNA)
where:
Base-Base interactions energy: -344.213
where: short stacking energy: -137.111
Base-Backbone interact. energy: -2.032
local terms energy: -149.716325
where:
bonds (distance) C4'-P energy: -28.275
bonds (distance) P-C4' energy: -31.179
flat angles C4'-P-C4' energy: -33.311
flat angles P-C4'-P energy: -15.379
tors. eta vs tors. theta energy: -41.572
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: 7, replica: 6
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -475.523249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.523249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.279322 (E_RNA)
where:
Base-Base interactions energy: -330.135
where: short stacking energy: -134.302
Base-Backbone interact. energy: -2.732
local terms energy: -143.411776
where:
bonds (distance) C4'-P energy: -25.872
bonds (distance) P-C4' energy: -31.662
flat angles C4'-P-C4' energy: -30.635
flat angles P-C4'-P energy: -19.410
tors. eta vs tors. theta energy: -35.833
Dist. restrs. and SS energy: 0.756 (S_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: 172
Temperature: 1.250000
Total energy: -448.633823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.633823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.889290 (E_RNA)
where:
Base-Base interactions energy: -316.935
where: short stacking energy: -115.719
Base-Backbone interact. energy: 4.629
local terms energy: -136.582805
where:
bonds (distance) C4'-P energy: -24.980
bonds (distance) P-C4' energy: -33.292
flat angles C4'-P-C4' energy: -31.785
flat angles P-C4'-P energy: -15.591
tors. eta vs tors. theta energy: -30.936
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: 7
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -449.446064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.446064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.726263 (E_RNA)
where:
Base-Base interactions energy: -309.267
where: short stacking energy: -123.715
Base-Backbone interact. energy: -0.599
local terms energy: -141.859650
where:
bonds (distance) C4'-P energy: -27.784
bonds (distance) P-C4' energy: -24.794
flat angles C4'-P-C4' energy: -28.520
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -37.705
Dist. restrs. and SS energy: 2.280 (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: 4
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -413.161414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.161414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.799885 (E_RNA)
where:
Base-Base interactions energy: -296.019
where: short stacking energy: -107.723
Base-Backbone interact. energy: -0.088
local terms energy: -117.692159
where:
bonds (distance) C4'-P energy: -28.383
bonds (distance) P-C4' energy: -30.941
flat angles C4'-P-C4' energy: -21.405
flat angles P-C4'-P energy: -9.112
tors. eta vs tors. theta energy: -27.850
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: 1, replica: 8
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -546.017400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.017400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.591932 (E_RNA)
where:
Base-Base interactions energy: -370.526
where: short stacking energy: -142.219
Base-Backbone interact. energy: -0.396
local terms energy: -175.669734
where:
bonds (distance) C4'-P energy: -34.373
bonds (distance) P-C4' energy: -36.192
flat angles C4'-P-C4' energy: -40.803
flat angles P-C4'-P energy: -23.641
tors. eta vs tors. theta energy: -40.660
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: 2, replica: 3
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -520.871425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.871425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.021750 (E_RNA)
where:
Base-Base interactions energy: -367.401
where: short stacking energy: -156.068
Base-Backbone interact. energy: -0.340
local terms energy: -153.280048
where:
bonds (distance) C4'-P energy: -33.665
bonds (distance) P-C4' energy: -28.504
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -16.819
tors. eta vs tors. theta energy: -40.880
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -514.044349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.044349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.377098 (E_RNA)
where:
Base-Base interactions energy: -365.095
where: short stacking energy: -142.791
Base-Backbone interact. energy: -1.084
local terms energy: -148.197246
where:
bonds (distance) C4'-P energy: -26.508
bonds (distance) P-C4' energy: -32.948
flat angles C4'-P-C4' energy: -32.813
flat angles P-C4'-P energy: -23.526
tors. eta vs tors. theta energy: -32.402
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: 4, replica: 5
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -492.294680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.294680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.027017 (E_RNA)
where:
Base-Base interactions energy: -345.919
where: short stacking energy: -123.733
Base-Backbone interact. energy: -1.009
local terms energy: -146.098906
where:
bonds (distance) C4'-P energy: -30.674
bonds (distance) P-C4' energy: -30.884
flat angles C4'-P-C4' energy: -36.026
flat angles P-C4'-P energy: -14.228
tors. eta vs tors. theta energy: -34.287
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -488.321346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.321346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.607215 (E_RNA)
where:
Base-Base interactions energy: -341.303
where: short stacking energy: -125.901
Base-Backbone interact. energy: -0.353
local terms energy: -146.951369
where:
bonds (distance) C4'-P energy: -25.024
bonds (distance) P-C4' energy: -36.990
flat angles C4'-P-C4' energy: -28.752
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -35.105
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: 6, replica: 6
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -503.197271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.197271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.935896 (E_RNA)
where:
Base-Base interactions energy: -348.477
where: short stacking energy: -138.831
Base-Backbone interact. energy: -2.319
local terms energy: -153.140074
where:
bonds (distance) C4'-P energy: -28.294
bonds (distance) P-C4' energy: -30.122
flat angles C4'-P-C4' energy: -33.410
flat angles P-C4'-P energy: -21.425
tors. eta vs tors. theta energy: -39.888
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: 7, replica: 9
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -482.034198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.034198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.726939 (E_RNA)
where:
Base-Base interactions energy: -328.031
where: short stacking energy: -141.038
Base-Backbone interact. energy: -0.457
local terms energy: -155.238313
where:
bonds (distance) C4'-P energy: -26.247
bonds (distance) P-C4' energy: -35.433
flat angles C4'-P-C4' energy: -32.050
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -38.522
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -450.273883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.273883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.954755 (E_RNA)
where:
Base-Base interactions energy: -318.324
where: short stacking energy: -128.215
Base-Backbone interact. energy: -0.801
local terms energy: -132.830512
where:
bonds (distance) C4'-P energy: -32.548
bonds (distance) P-C4' energy: -20.579
flat angles C4'-P-C4' energy: -28.607
flat angles P-C4'-P energy: -22.409
tors. eta vs tors. theta energy: -28.687
Dist. restrs. and SS energy: 1.681 (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: 2
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -423.624511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.624511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.101399 (E_RNA)
where:
Base-Base interactions energy: -298.991
where: short stacking energy: -118.512
Base-Backbone interact. energy: -1.468
local terms energy: -123.642576
where:
bonds (distance) C4'-P energy: -27.157
bonds (distance) P-C4' energy: -30.761
flat angles C4'-P-C4' energy: -28.644
flat angles P-C4'-P energy: -15.605
tors. eta vs tors. theta energy: -21.475
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: 10, replica: 4
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -447.773593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.773593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.549088 (E_RNA)
where:
Base-Base interactions energy: -319.548
where: short stacking energy: -127.874
Base-Backbone interact. energy: 1.471
local terms energy: -130.472024
where:
bonds (distance) C4'-P energy: -24.152
bonds (distance) P-C4' energy: -28.945
flat angles C4'-P-C4' energy: -30.665
flat angles P-C4'-P energy: -20.294
tors. eta vs tors. theta energy: -26.415
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: 1, replica: 3
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -533.938833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.938833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.095162 (E_RNA)
where:
Base-Base interactions energy: -364.125
where: short stacking energy: -150.855
Base-Backbone interact. energy: -1.727
local terms energy: -168.242837
where:
bonds (distance) C4'-P energy: -29.022
bonds (distance) P-C4' energy: -32.779
flat angles C4'-P-C4' energy: -36.246
flat angles P-C4'-P energy: -28.064
tors. eta vs tors. theta energy: -42.132
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -532.682114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.682114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.232976 (E_RNA)
where:
Base-Base interactions energy: -366.005
where: short stacking energy: -137.274
Base-Backbone interact. energy: -0.037
local terms energy: -167.190446
where:
bonds (distance) C4'-P energy: -31.791
bonds (distance) P-C4' energy: -35.953
flat angles C4'-P-C4' energy: -36.668
flat angles P-C4'-P energy: -19.420
tors. eta vs tors. theta energy: -43.359
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: 3, replica: 5
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -516.379155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.379155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.104925 (E_RNA)
where:
Base-Base interactions energy: -356.886
where: short stacking energy: -142.240
Base-Backbone interact. energy: 0.088
local terms energy: -160.306951
where:
bonds (distance) C4'-P energy: -32.609
bonds (distance) P-C4' energy: -35.224
flat angles C4'-P-C4' energy: -36.048
flat angles P-C4'-P energy: -19.398
tors. eta vs tors. theta energy: -37.028
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: 4, replica: 1
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -510.674561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.674561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.990142 (E_RNA)
where:
Base-Base interactions energy: -358.388
where: short stacking energy: -147.540
Base-Backbone interact. energy: -1.297
local terms energy: -151.305100
where:
bonds (distance) C4'-P energy: -24.168
bonds (distance) P-C4' energy: -27.967
flat angles C4'-P-C4' energy: -37.662
flat angles P-C4'-P energy: -18.861
tors. eta vs tors. theta energy: -42.647
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: 5, replica: 10
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -495.527715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.527715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.681511 (E_RNA)
where:
Base-Base interactions energy: -344.405
where: short stacking energy: -125.612
Base-Backbone interact. energy: -0.235
local terms energy: -151.040892
where:
bonds (distance) C4'-P energy: -27.165
bonds (distance) P-C4' energy: -30.592
flat angles C4'-P-C4' energy: -31.384
flat angles P-C4'-P energy: -23.596
tors. eta vs tors. theta energy: -38.304
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: 6
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -474.470319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.470319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.004090 (E_RNA)
where:
Base-Base interactions energy: -328.633
where: short stacking energy: -118.747
Base-Backbone interact. energy: -0.669
local terms energy: -145.701231
where:
bonds (distance) C4'-P energy: -30.811
bonds (distance) P-C4' energy: -30.386
flat angles C4'-P-C4' energy: -29.147
flat angles P-C4'-P energy: -23.205
tors. eta vs tors. theta energy: -32.151
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: 7
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -458.016351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.016351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.972006 (E_RNA)
where:
Base-Base interactions energy: -323.710
where: short stacking energy: -129.828
Base-Backbone interact. energy: -0.271
local terms energy: -136.990385
where:
bonds (distance) C4'-P energy: -33.921
bonds (distance) P-C4' energy: -31.896
flat angles C4'-P-C4' energy: -24.932
flat angles P-C4'-P energy: -16.111
tors. eta vs tors. theta energy: -30.131
Dist. restrs. and SS energy: 2.956 (S_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: 174
Temperature: 1.250000
Total energy: -439.667278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.667278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.512924 (E_RNA)
where:
Base-Base interactions energy: -312.298
where: short stacking energy: -121.482
Base-Backbone interact. energy: 0.839
local terms energy: -129.053522
where:
bonds (distance) C4'-P energy: -24.007
bonds (distance) P-C4' energy: -25.007
flat angles C4'-P-C4' energy: -29.996
flat angles P-C4'-P energy: -19.898
tors. eta vs tors. theta energy: -30.146
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: 9, replica: 4
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -449.804116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.804116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.176030 (E_RNA)
where:
Base-Base interactions energy: -329.595
where: short stacking energy: -114.552
Base-Backbone interact. energy: -0.519
local terms energy: -120.062557
where:
bonds (distance) C4'-P energy: -28.719
bonds (distance) P-C4' energy: -24.283
flat angles C4'-P-C4' energy: -27.380
flat angles P-C4'-P energy: -16.372
tors. eta vs tors. theta energy: -23.309
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: 2
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -430.712247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.712247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.061491 (E_RNA)
where:
Base-Base interactions energy: -299.601
where: short stacking energy: -107.037
Base-Backbone interact. energy: -0.840
local terms energy: -130.620801
where:
bonds (distance) C4'-P energy: -18.595
bonds (distance) P-C4' energy: -32.398
flat angles C4'-P-C4' energy: -27.088
flat angles P-C4'-P energy: -23.391
tors. eta vs tors. theta energy: -29.148
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: 1, replica: 3
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -546.962746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.962746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.185915 (E_RNA)
where:
Base-Base interactions energy: -374.091
where: short stacking energy: -149.792
Base-Backbone interact. energy: -1.663
local terms energy: -171.432443
where:
bonds (distance) C4'-P energy: -30.879
bonds (distance) P-C4' energy: -35.734
flat angles C4'-P-C4' energy: -36.610
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -45.039
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -513.498990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.498990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.911528 (E_RNA)
where:
Base-Base interactions energy: -350.707
where: short stacking energy: -149.014
Base-Backbone interact. energy: 0.606
local terms energy: -163.811147
where:
bonds (distance) C4'-P energy: -27.182
bonds (distance) P-C4' energy: -34.814
flat angles C4'-P-C4' energy: -36.259
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -43.678
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: 3, replica: 8
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -514.821028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.821028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.107704 (E_RNA)
where:
Base-Base interactions energy: -352.372
where: short stacking energy: -142.400
Base-Backbone interact. energy: -1.684
local terms energy: -161.051701
where:
bonds (distance) C4'-P energy: -27.868
bonds (distance) P-C4' energy: -33.268
flat angles C4'-P-C4' energy: -34.949
flat angles P-C4'-P energy: -28.759
tors. eta vs tors. theta energy: -36.206
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -524.836105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.836105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.377514 (E_RNA)
where:
Base-Base interactions energy: -366.276
where: short stacking energy: -146.309
Base-Backbone interact. energy: -1.483
local terms energy: -157.618234
where:
bonds (distance) C4'-P energy: -28.063
bonds (distance) P-C4' energy: -31.985
flat angles C4'-P-C4' energy: -30.128
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -44.191
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: 5, replica: 1
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -506.157922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.157922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.791869 (E_RNA)
where:
Base-Base interactions energy: -358.360
where: short stacking energy: -140.482
Base-Backbone interact. energy: 1.616
local terms energy: -150.046955
where:
bonds (distance) C4'-P energy: -30.950
bonds (distance) P-C4' energy: -32.338
flat angles C4'-P-C4' energy: -29.216
flat angles P-C4'-P energy: -18.931
tors. eta vs tors. theta energy: -38.612
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: 7
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -478.411599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.411599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.104604 (E_RNA)
where:
Base-Base interactions energy: -328.962
where: short stacking energy: -145.980
Base-Backbone interact. energy: 0.469
local terms energy: -152.611688
where:
bonds (distance) C4'-P energy: -29.302
bonds (distance) P-C4' energy: -26.753
flat angles C4'-P-C4' energy: -36.676
flat angles P-C4'-P energy: -23.204
tors. eta vs tors. theta energy: -36.676
Dist. restrs. and SS energy: 2.693 (S_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: 175
Temperature: 1.200000
Total energy: -465.658462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.658462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.755637 (E_RNA)
where:
Base-Base interactions energy: -331.185
where: short stacking energy: -130.321
Base-Backbone interact. energy: -0.219
local terms energy: -134.351747
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -16.836
flat angles C4'-P-C4' energy: -33.962
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -34.841
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: 8, replica: 4
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -459.388223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.388223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.616756 (E_RNA)
where:
Base-Base interactions energy: -320.411
where: short stacking energy: -120.910
Base-Backbone interact. energy: -1.367
local terms energy: -137.838928
where:
bonds (distance) C4'-P energy: -25.648
bonds (distance) P-C4' energy: -25.419
flat angles C4'-P-C4' energy: -36.349
flat angles P-C4'-P energy: -20.544
tors. eta vs tors. theta energy: -29.879
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: 175
Temperature: 1.300000
Total energy: -433.175786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.175786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.314495 (E_RNA)
where:
Base-Base interactions energy: -302.518
where: short stacking energy: -123.908
Base-Backbone interact. energy: -0.738
local terms energy: -130.058730
where:
bonds (distance) C4'-P energy: -23.726
bonds (distance) P-C4' energy: -25.951
flat angles C4'-P-C4' energy: -30.804
flat angles P-C4'-P energy: -19.166
tors. eta vs tors. theta energy: -30.412
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -424.703050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.703050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.112106 (E_RNA)
where:
Base-Base interactions energy: -298.139
where: short stacking energy: -107.720
Base-Backbone interact. energy: -1.388
local terms energy: -125.585513
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -28.781
flat angles C4'-P-C4' energy: -19.044
flat angles P-C4'-P energy: -19.643
tors. eta vs tors. theta energy: -32.006
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -529.740397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.740397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.070303 (E_RNA)
where:
Base-Base interactions energy: -370.881
where: short stacking energy: -143.614
Base-Backbone interact. energy: -2.212
local terms energy: -156.977731
where:
bonds (distance) C4'-P energy: -30.744
bonds (distance) P-C4' energy: -32.412
flat angles C4'-P-C4' energy: -31.604
flat angles P-C4'-P energy: -22.931
tors. eta vs tors. theta energy: -39.287
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -530.920079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.920079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.384270 (E_RNA)
where:
Base-Base interactions energy: -361.054
where: short stacking energy: -145.019
Base-Backbone interact. energy: -0.625
local terms energy: -169.704928
where:
bonds (distance) C4'-P energy: -32.263
bonds (distance) P-C4' energy: -34.602
flat angles C4'-P-C4' energy: -39.504
flat angles P-C4'-P energy: -23.143
tors. eta vs tors. theta energy: -40.193
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -531.072951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.072951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.423429 (E_RNA)
where:
Base-Base interactions energy: -374.284
where: short stacking energy: -151.174
Base-Backbone interact. energy: -0.511
local terms energy: -156.627963
where:
bonds (distance) C4'-P energy: -29.885
bonds (distance) P-C4' energy: -32.503
flat angles C4'-P-C4' energy: -29.961
flat angles P-C4'-P energy: -23.609
tors. eta vs tors. theta energy: -40.669
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -502.967244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.967244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.175779 (E_RNA)
where:
Base-Base interactions energy: -354.732
where: short stacking energy: -152.350
Base-Backbone interact. energy: -0.631
local terms energy: -147.812827
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -30.888
flat angles C4'-P-C4' energy: -33.006
flat angles P-C4'-P energy: -19.088
tors. eta vs tors. theta energy: -39.648
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: 1
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -506.107516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.107516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.754246 (E_RNA)
where:
Base-Base interactions energy: -343.283
where: short stacking energy: -132.831
Base-Backbone interact. energy: 0.527
local terms energy: -163.998217
where:
bonds (distance) C4'-P energy: -33.243
bonds (distance) P-C4' energy: -26.102
flat angles C4'-P-C4' energy: -36.505
flat angles P-C4'-P energy: -28.881
tors. eta vs tors. theta energy: -39.267
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: 6, replica: 7
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -459.771234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.771234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.743494 (E_RNA)
where:
Base-Base interactions energy: -325.586
where: short stacking energy: -124.680
Base-Backbone interact. energy: 1.058
local terms energy: -136.216166
where:
bonds (distance) C4'-P energy: -30.833
bonds (distance) P-C4' energy: -30.637
flat angles C4'-P-C4' energy: -26.547
flat angles P-C4'-P energy: -17.373
tors. eta vs tors. theta energy: -30.826
Dist. restrs. and SS energy: 0.972 (S_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: 176
Temperature: 1.200000
Total energy: -477.762901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.762901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.283896 (E_RNA)
where:
Base-Base interactions energy: -325.258
where: short stacking energy: -132.759
Base-Backbone interact. energy: -0.792
local terms energy: -152.234418
where:
bonds (distance) C4'-P energy: -32.846
bonds (distance) P-C4' energy: -31.902
flat angles C4'-P-C4' energy: -36.486
flat angles P-C4'-P energy: -23.867
tors. eta vs tors. theta energy: -27.135
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: 8, replica: 6
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -448.922607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.922607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.593058 (E_RNA)
where:
Base-Base interactions energy: -326.722
where: short stacking energy: -132.960
Base-Backbone interact. energy: 1.865
local terms energy: -124.736148
where:
bonds (distance) C4'-P energy: -20.501
bonds (distance) P-C4' energy: -28.526
flat angles C4'-P-C4' energy: -23.803
flat angles P-C4'-P energy: -17.348
tors. eta vs tors. theta energy: -34.558
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: 9, replica: 2
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -427.020635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.020635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.045154 (E_RNA)
where:
Base-Base interactions energy: -292.664
where: short stacking energy: -110.617
Base-Backbone interact. energy: -0.485
local terms energy: -134.896002
where:
bonds (distance) C4'-P energy: -34.775
bonds (distance) P-C4' energy: -24.630
flat angles C4'-P-C4' energy: -29.005
flat angles P-C4'-P energy: -16.776
tors. eta vs tors. theta energy: -29.709
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: 10, replica: 9
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -414.274361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.274361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.045776 (E_RNA)
where:
Base-Base interactions energy: -285.490
where: short stacking energy: -110.265
Base-Backbone interact. energy: -0.460
local terms energy: -130.096048
where:
bonds (distance) C4'-P energy: -21.408
bonds (distance) P-C4' energy: -34.725
flat angles C4'-P-C4' energy: -30.132
flat angles P-C4'-P energy: -14.779
tors. eta vs tors. theta energy: -29.053
Dist. restrs. and SS energy: 1.771 (S_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: 177
Temperature: 0.900000
Total energy: -517.400925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.400925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.829757 (E_RNA)
where:
Base-Base interactions energy: -374.476
where: short stacking energy: -147.842
Base-Backbone interact. energy: -0.213
local terms energy: -143.141115
where:
bonds (distance) C4'-P energy: -32.164
bonds (distance) P-C4' energy: -22.574
flat angles C4'-P-C4' energy: -33.632
flat angles P-C4'-P energy: -18.798
tors. eta vs tors. theta energy: -35.974
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -550.643363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.643363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.017096 (E_RNA)
where:
Base-Base interactions energy: -383.400
where: short stacking energy: -155.398
Base-Backbone interact. energy: -1.129
local terms energy: -166.488421
where:
bonds (distance) C4'-P energy: -35.039
bonds (distance) P-C4' energy: -26.498
flat angles C4'-P-C4' energy: -36.381
flat angles P-C4'-P energy: -22.914
tors. eta vs tors. theta energy: -45.657
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: 3, replica: 5
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -517.262396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.262396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.760646 (E_RNA)
where:
Base-Base interactions energy: -355.027
where: short stacking energy: -137.405
Base-Backbone interact. energy: -1.904
local terms energy: -160.829998
where:
bonds (distance) C4'-P energy: -28.913
bonds (distance) P-C4' energy: -32.868
flat angles C4'-P-C4' energy: -38.757
flat angles P-C4'-P energy: -19.793
tors. eta vs tors. theta energy: -40.498
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: 1
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -516.682135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.682135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.296186 (E_RNA)
where:
Base-Base interactions energy: -358.055
where: short stacking energy: -146.997
Base-Backbone interact. energy: -0.819
local terms energy: -158.422485
where:
bonds (distance) C4'-P energy: -30.016
bonds (distance) P-C4' energy: -23.924
flat angles C4'-P-C4' energy: -37.364
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -45.696
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: 5, replica: 8
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -486.590719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.590719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.442497 (E_RNA)
where:
Base-Base interactions energy: -335.970
where: short stacking energy: -123.317
Base-Backbone interact. energy: -0.647
local terms energy: -150.825472
where:
bonds (distance) C4'-P energy: -28.987
bonds (distance) P-C4' energy: -34.100
flat angles C4'-P-C4' energy: -36.815
flat angles P-C4'-P energy: -16.708
tors. eta vs tors. theta energy: -34.215
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -477.002823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.002823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.051982 (E_RNA)
where:
Base-Base interactions energy: -327.658
where: short stacking energy: -140.603
Base-Backbone interact. energy: -0.420
local terms energy: -149.973123
where:
bonds (distance) C4'-P energy: -29.321
bonds (distance) P-C4' energy: -30.910
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -20.759
tors. eta vs tors. theta energy: -38.314
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -470.359077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.359077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.651622 (E_RNA)
where:
Base-Base interactions energy: -330.032
where: short stacking energy: -123.124
Base-Backbone interact. energy: 0.038
local terms energy: -140.657844
where:
bonds (distance) C4'-P energy: -28.216
bonds (distance) P-C4' energy: -25.617
flat angles C4'-P-C4' energy: -33.163
flat angles P-C4'-P energy: -23.464
tors. eta vs tors. theta energy: -30.198
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: 8, replica: 6
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -443.269675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.269675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.522580 (E_RNA)
where:
Base-Base interactions energy: -317.367
where: short stacking energy: -119.222
Base-Backbone interact. energy: -0.021
local terms energy: -126.134898
where:
bonds (distance) C4'-P energy: -23.062
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -25.079
flat angles P-C4'-P energy: -18.847
tors. eta vs tors. theta energy: -29.832
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: 2
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -442.647625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.647625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.537571 (E_RNA)
where:
Base-Base interactions energy: -304.614
where: short stacking energy: -125.526
Base-Backbone interact. energy: -2.124
local terms energy: -136.799388
where:
bonds (distance) C4'-P energy: -32.349
bonds (distance) P-C4' energy: -33.209
flat angles C4'-P-C4' energy: -24.729
flat angles P-C4'-P energy: -11.814
tors. eta vs tors. theta energy: -34.697
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: 9
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -397.022102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.022102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.439167 (E_RNA)
where:
Base-Base interactions energy: -282.449
where: short stacking energy: -99.710
Base-Backbone interact. energy: 0.623
local terms energy: -115.612345
where:
bonds (distance) C4'-P energy: -22.481
bonds (distance) P-C4' energy: -30.715
flat angles C4'-P-C4' energy: -23.994
flat angles P-C4'-P energy: -14.391
tors. eta vs tors. theta energy: -24.032
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -543.739005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.739005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.319931 (E_RNA)
where:
Base-Base interactions energy: -370.649
where: short stacking energy: -163.722
Base-Backbone interact. energy: 0.903
local terms energy: -174.573184
where:
bonds (distance) C4'-P energy: -34.742
bonds (distance) P-C4' energy: -38.570
flat angles C4'-P-C4' energy: -38.364
flat angles P-C4'-P energy: -15.406
tors. eta vs tors. theta energy: -47.492
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -530.254865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.254865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.441547 (E_RNA)
where:
Base-Base interactions energy: -366.914
where: short stacking energy: -154.912
Base-Backbone interact. energy: -0.931
local terms energy: -162.596523
where:
bonds (distance) C4'-P energy: -30.356
bonds (distance) P-C4' energy: -34.521
flat angles C4'-P-C4' energy: -34.185
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -39.980
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: 5
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -502.550001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.550001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.659060 (E_RNA)
where:
Base-Base interactions energy: -342.594
where: short stacking energy: -134.983
Base-Backbone interact. energy: -0.808
local terms energy: -159.256840
where:
bonds (distance) C4'-P energy: -30.786
bonds (distance) P-C4' energy: -39.050
flat angles C4'-P-C4' energy: -30.378
flat angles P-C4'-P energy: -21.382
tors. eta vs tors. theta energy: -37.660
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: 1
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -511.867952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.867952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.608956 (E_RNA)
where:
Base-Base interactions energy: -352.197
where: short stacking energy: -144.791
Base-Backbone interact. energy: -0.821
local terms energy: -159.590907
where:
bonds (distance) C4'-P energy: -28.557
bonds (distance) P-C4' energy: -35.062
flat angles C4'-P-C4' energy: -33.676
flat angles P-C4'-P energy: -22.012
tors. eta vs tors. theta energy: -40.284
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: 5, replica: 7
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -479.420933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.420933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.595512 (E_RNA)
where:
Base-Base interactions energy: -337.464
where: short stacking energy: -136.540
Base-Backbone interact. energy: -0.605
local terms energy: -142.526945
where:
bonds (distance) C4'-P energy: -28.132
bonds (distance) P-C4' energy: -31.471
flat angles C4'-P-C4' energy: -34.551
flat angles P-C4'-P energy: -15.892
tors. eta vs tors. theta energy: -32.481
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: 6, replica: 8
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -487.165143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.165143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.522295 (E_RNA)
where:
Base-Base interactions energy: -338.289
where: short stacking energy: -136.791
Base-Backbone interact. energy: -0.138
local terms energy: -149.095213
where:
bonds (distance) C4'-P energy: -33.197
bonds (distance) P-C4' energy: -28.088
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -24.084
tors. eta vs tors. theta energy: -36.388
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -458.930137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.930137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.405751 (E_RNA)
where:
Base-Base interactions energy: -326.175
where: short stacking energy: -116.346
Base-Backbone interact. energy: 0.748
local terms energy: -133.978720
where:
bonds (distance) C4'-P energy: -27.800
bonds (distance) P-C4' energy: -29.296
flat angles C4'-P-C4' energy: -29.035
flat angles P-C4'-P energy: -16.668
tors. eta vs tors. theta energy: -31.179
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: 8, replica: 4
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -463.674684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.674684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.258255 (E_RNA)
where:
Base-Base interactions energy: -330.340
where: short stacking energy: -132.140
Base-Backbone interact. energy: -0.446
local terms energy: -133.472569
where:
bonds (distance) C4'-P energy: -27.332
bonds (distance) P-C4' energy: -20.893
flat angles C4'-P-C4' energy: -34.051
flat angles P-C4'-P energy: -16.036
tors. eta vs tors. theta energy: -35.160
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: 9, replica: 2
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -446.524405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.524405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.991790 (E_RNA)
where:
Base-Base interactions energy: -307.580
where: short stacking energy: -122.171
Base-Backbone interact. energy: 2.225
local terms energy: -142.636699
where:
bonds (distance) C4'-P energy: -29.391
bonds (distance) P-C4' energy: -23.424
flat angles C4'-P-C4' energy: -32.098
flat angles P-C4'-P energy: -23.154
tors. eta vs tors. theta energy: -34.569
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -399.195993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.195993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.691108 (E_RNA)
where:
Base-Base interactions energy: -294.229
where: short stacking energy: -111.259
Base-Backbone interact. energy: -0.305
local terms energy: -105.157135
where:
bonds (distance) C4'-P energy: -18.071
bonds (distance) P-C4' energy: -19.105
flat angles C4'-P-C4' energy: -25.041
flat angles P-C4'-P energy: -18.558
tors. eta vs tors. theta energy: -24.383
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: 1, replica: 10
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -547.815561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.815561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.370998 (E_RNA)
where:
Base-Base interactions energy: -378.409
where: short stacking energy: -163.159
Base-Backbone interact. energy: 0.606
local terms energy: -170.568121
where:
bonds (distance) C4'-P energy: -33.483
bonds (distance) P-C4' energy: -31.897
flat angles C4'-P-C4' energy: -34.834
flat angles P-C4'-P energy: -22.346
tors. eta vs tors. theta energy: -48.007
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -527.046102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.046102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.460874 (E_RNA)
where:
Base-Base interactions energy: -357.687
where: short stacking energy: -141.276
Base-Backbone interact. energy: -2.950
local terms energy: -166.823907
where:
bonds (distance) C4'-P energy: -36.058
bonds (distance) P-C4' energy: -34.443
flat angles C4'-P-C4' energy: -35.605
flat angles P-C4'-P energy: -18.807
tors. eta vs tors. theta energy: -41.911
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -516.341509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.341509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.523557 (E_RNA)
where:
Base-Base interactions energy: -348.269
where: short stacking energy: -137.361
Base-Backbone interact. energy: -1.811
local terms energy: -166.444173
where:
bonds (distance) C4'-P energy: -29.745
bonds (distance) P-C4' energy: -31.403
flat angles C4'-P-C4' energy: -35.771
flat angles P-C4'-P energy: -27.422
tors. eta vs tors. theta energy: -42.103
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: 1
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -515.427123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.427123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.602770 (E_RNA)
where:
Base-Base interactions energy: -348.795
where: short stacking energy: -127.850
Base-Backbone interact. energy: 2.068
local terms energy: -168.875628
where:
bonds (distance) C4'-P energy: -36.058
bonds (distance) P-C4' energy: -36.688
flat angles C4'-P-C4' energy: -34.577
flat angles P-C4'-P energy: -23.335
tors. eta vs tors. theta energy: -38.218
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -502.968867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.968867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.129183 (E_RNA)
where:
Base-Base interactions energy: -351.239
where: short stacking energy: -140.365
Base-Backbone interact. energy: -0.008
local terms energy: -152.881774
where:
bonds (distance) C4'-P energy: -32.057
bonds (distance) P-C4' energy: -31.878
flat angles C4'-P-C4' energy: -31.831
flat angles P-C4'-P energy: -17.569
tors. eta vs tors. theta energy: -39.547
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: 6, replica: 8
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -484.849882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.849882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.626655 (E_RNA)
where:
Base-Base interactions energy: -332.308
where: short stacking energy: -142.072
Base-Backbone interact. energy: -0.905
local terms energy: -152.413072
where:
bonds (distance) C4'-P energy: -26.745
bonds (distance) P-C4' energy: -33.852
flat angles C4'-P-C4' energy: -32.088
flat angles P-C4'-P energy: -19.467
tors. eta vs tors. theta energy: -40.261
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: 7, replica: 6
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -462.479803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.479803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.834520 (E_RNA)
where:
Base-Base interactions energy: -331.476
where: short stacking energy: -126.020
Base-Backbone interact. energy: -2.943
local terms energy: -128.414766
where:
bonds (distance) C4'-P energy: -24.220
bonds (distance) P-C4' energy: -19.694
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -19.166
tors. eta vs tors. theta energy: -34.309
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -466.860213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.860213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.026132 (E_RNA)
where:
Base-Base interactions energy: -339.157
where: short stacking energy: -128.352
Base-Backbone interact. energy: 3.158
local terms energy: -131.027051
where:
bonds (distance) C4'-P energy: -28.141
bonds (distance) P-C4' energy: -26.077
flat angles C4'-P-C4' energy: -27.265
flat angles P-C4'-P energy: -13.627
tors. eta vs tors. theta energy: -35.916
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: 4
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -445.163042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.163042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.526556 (E_RNA)
where:
Base-Base interactions energy: -311.821
where: short stacking energy: -120.628
Base-Backbone interact. energy: -1.662
local terms energy: -132.043143
where:
bonds (distance) C4'-P energy: -26.517
bonds (distance) P-C4' energy: -24.745
flat angles C4'-P-C4' energy: -31.084
flat angles P-C4'-P energy: -20.731
tors. eta vs tors. theta energy: -28.966
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: 179
Temperature: 1.350000
Total energy: -418.525102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.525102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.551539 (E_RNA)
where:
Base-Base interactions energy: -315.014
where: short stacking energy: -121.954
Base-Backbone interact. energy: 0.195
local terms energy: -104.732511
where:
bonds (distance) C4'-P energy: -11.848
bonds (distance) P-C4' energy: -28.417
flat angles C4'-P-C4' energy: -22.407
flat angles P-C4'-P energy: -13.218
tors. eta vs tors. theta energy: -28.842
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: 10
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -545.393707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.393707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.796621 (E_RNA)
where:
Base-Base interactions energy: -383.652
where: short stacking energy: -147.970
Base-Backbone interact. energy: -0.318
local terms energy: -161.827246
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -32.177
flat angles P-C4'-P energy: -24.420
tors. eta vs tors. theta energy: -44.125
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: 2, replica: 3
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -532.448935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.448935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.652014 (E_RNA)
where:
Base-Base interactions energy: -370.280
where: short stacking energy: -151.749
Base-Backbone interact. energy: -0.363
local terms energy: -162.008180
where:
bonds (distance) C4'-P energy: -31.918
bonds (distance) P-C4' energy: -31.629
flat angles C4'-P-C4' energy: -37.118
flat angles P-C4'-P energy: -21.431
tors. eta vs tors. theta energy: -39.912
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -514.196679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.196679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.413939 (E_RNA)
where:
Base-Base interactions energy: -364.930
where: short stacking energy: -150.105
Base-Backbone interact. energy: -1.189
local terms energy: -148.295561
where:
bonds (distance) C4'-P energy: -27.776
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -26.560
flat angles P-C4'-P energy: -24.426
tors. eta vs tors. theta energy: -45.505
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -498.964223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.964223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.178543 (E_RNA)
where:
Base-Base interactions energy: -340.923
where: short stacking energy: -133.996
Base-Backbone interact. energy: -0.959
local terms energy: -157.296426
where:
bonds (distance) C4'-P energy: -31.917
bonds (distance) P-C4' energy: -34.454
flat angles C4'-P-C4' energy: -28.882
flat angles P-C4'-P energy: -25.695
tors. eta vs tors. theta energy: -36.349
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: 8
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -498.372184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.372184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.742462 (E_RNA)
where:
Base-Base interactions energy: -342.614
where: short stacking energy: -144.592
Base-Backbone interact. energy: -0.954
local terms energy: -155.174618
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -34.360
flat angles C4'-P-C4' energy: -34.082
flat angles P-C4'-P energy: -14.928
tors. eta vs tors. theta energy: -43.434
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: 6, replica: 7
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -495.549831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.549831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.433240 (E_RNA)
where:
Base-Base interactions energy: -342.740
where: short stacking energy: -135.622
Base-Backbone interact. energy: -0.539
local terms energy: -153.154067
where:
bonds (distance) C4'-P energy: -30.660
bonds (distance) P-C4' energy: -30.745
flat angles C4'-P-C4' energy: -32.228
flat angles P-C4'-P energy: -22.676
tors. eta vs tors. theta energy: -36.845
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -475.140142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.140142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.270577 (E_RNA)
where:
Base-Base interactions energy: -323.823
where: short stacking energy: -128.498
Base-Backbone interact. energy: -1.499
local terms energy: -149.948784
where:
bonds (distance) C4'-P energy: -38.722
bonds (distance) P-C4' energy: -24.489
flat angles C4'-P-C4' energy: -27.285
flat angles P-C4'-P energy: -19.872
tors. eta vs tors. theta energy: -39.580
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: 8, replica: 6
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -464.225596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.225596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.384418 (E_RNA)
where:
Base-Base interactions energy: -324.011
where: short stacking energy: -135.071
Base-Backbone interact. energy: 4.531
local terms energy: -144.903592
where:
bonds (distance) C4'-P energy: -23.344
bonds (distance) P-C4' energy: -29.071
flat angles C4'-P-C4' energy: -33.357
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -36.185
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: 9, replica: 9
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -434.759162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.759162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.300026 (E_RNA)
where:
Base-Base interactions energy: -324.113
where: short stacking energy: -122.562
Base-Backbone interact. energy: -0.336
local terms energy: -110.850789
where:
bonds (distance) C4'-P energy: -21.229
bonds (distance) P-C4' energy: -22.772
flat angles C4'-P-C4' energy: -26.577
flat angles P-C4'-P energy: -14.030
tors. eta vs tors. theta energy: -26.243
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: 4
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -419.520105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.520105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.913503 (E_RNA)
where:
Base-Base interactions energy: -304.423
where: short stacking energy: -117.690
Base-Backbone interact. energy: 0.412
local terms energy: -115.902624
where:
bonds (distance) C4'-P energy: -23.281
bonds (distance) P-C4' energy: -22.751
flat angles C4'-P-C4' energy: -31.073
flat angles P-C4'-P energy: -16.352
tors. eta vs tors. theta energy: -22.445
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: 1, replica: 10
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -543.635232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.635232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.188294 (E_RNA)
where:
Base-Base interactions energy: -371.507
where: short stacking energy: -146.160
Base-Backbone interact. energy: -0.305
local terms energy: -172.376677
where:
bonds (distance) C4'-P energy: -32.548
bonds (distance) P-C4' energy: -36.335
flat angles C4'-P-C4' energy: -34.052
flat angles P-C4'-P energy: -24.938
tors. eta vs tors. theta energy: -44.504
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: 2, replica: 3
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -532.269929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.269929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.413257 (E_RNA)
where:
Base-Base interactions energy: -364.058
where: short stacking energy: -138.933
Base-Backbone interact. energy: 2.969
local terms energy: -171.324385
where:
bonds (distance) C4'-P energy: -29.429
bonds (distance) P-C4' energy: -35.820
flat angles C4'-P-C4' energy: -39.466
flat angles P-C4'-P energy: -24.169
tors. eta vs tors. theta energy: -42.440
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -522.968496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.968496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.302962 (E_RNA)
where:
Base-Base interactions energy: -358.042
where: short stacking energy: -151.828
Base-Backbone interact. energy: -0.403
local terms energy: -164.858697
where:
bonds (distance) C4'-P energy: -32.076
bonds (distance) P-C4' energy: -28.060
flat angles C4'-P-C4' energy: -37.606
flat angles P-C4'-P energy: -23.835
tors. eta vs tors. theta energy: -43.282
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: 4, replica: 8
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -520.422365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.422365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.866520 (E_RNA)
where:
Base-Base interactions energy: -362.616
where: short stacking energy: -145.156
Base-Backbone interact. energy: -1.341
local terms energy: -156.910084
where:
bonds (distance) C4'-P energy: -34.424
bonds (distance) P-C4' energy: -29.122
flat angles C4'-P-C4' energy: -32.892
flat angles P-C4'-P energy: -18.764
tors. eta vs tors. theta energy: -41.708
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -490.224585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.224585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.614463 (E_RNA)
where:
Base-Base interactions energy: -345.277
where: short stacking energy: -135.075
Base-Backbone interact. energy: -0.670
local terms energy: -144.667758
where:
bonds (distance) C4'-P energy: -21.132
bonds (distance) P-C4' energy: -26.481
flat angles C4'-P-C4' energy: -33.498
flat angles P-C4'-P energy: -26.091
tors. eta vs tors. theta energy: -37.466
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: 6, replica: 7
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -516.368632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.368632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.959770 (E_RNA)
where:
Base-Base interactions energy: -362.799
where: short stacking energy: -140.893
Base-Backbone interact. energy: -0.749
local terms energy: -153.411544
where:
bonds (distance) C4'-P energy: -33.047
bonds (distance) P-C4' energy: -33.534
flat angles C4'-P-C4' energy: -31.568
flat angles P-C4'-P energy: -17.620
tors. eta vs tors. theta energy: -37.642
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -459.386014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.386014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.681433 (E_RNA)
where:
Base-Base interactions energy: -317.592
where: short stacking energy: -130.773
Base-Backbone interact. energy: -0.817
local terms energy: -141.272329
where:
bonds (distance) C4'-P energy: -26.641
bonds (distance) P-C4' energy: -26.895
flat angles C4'-P-C4' energy: -26.692
flat angles P-C4'-P energy: -24.096
tors. eta vs tors. theta energy: -36.948
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -456.817809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.817809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.153895 (E_RNA)
where:
Base-Base interactions energy: -323.789
where: short stacking energy: -116.497
Base-Backbone interact. energy: -1.846
local terms energy: -131.518790
where:
bonds (distance) C4'-P energy: -21.865
bonds (distance) P-C4' energy: -24.900
flat angles C4'-P-C4' energy: -34.303
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -28.953
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: 9
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -428.066612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.066612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.387980 (E_RNA)
where:
Base-Base interactions energy: -305.395
where: short stacking energy: -112.902
Base-Backbone interact. energy: -0.900
local terms energy: -122.093700
where:
bonds (distance) C4'-P energy: -27.813
bonds (distance) P-C4' energy: -24.786
flat angles C4'-P-C4' energy: -24.790
flat angles P-C4'-P energy: -16.765
tors. eta vs tors. theta energy: -27.940
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: 10, replica: 4
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -425.612830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.612830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.769241 (E_RNA)
where:
Base-Base interactions energy: -297.795
where: short stacking energy: -107.008
Base-Backbone interact. energy: -1.103
local terms energy: -126.870866
where:
bonds (distance) C4'-P energy: -24.467
bonds (distance) P-C4' energy: -35.535
flat angles C4'-P-C4' energy: -34.581
flat angles P-C4'-P energy: -13.104
tors. eta vs tors. theta energy: -19.184
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: 1, replica: 10
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -546.650169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.650169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.186371 (E_RNA)
where:
Base-Base interactions energy: -378.402
where: short stacking energy: -159.273
Base-Backbone interact. energy: -0.504
local terms energy: -168.279933
where:
bonds (distance) C4'-P energy: -31.667
bonds (distance) P-C4' energy: -28.397
flat angles C4'-P-C4' energy: -38.911
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -45.867
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: 2, replica: 3
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -514.229051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.229051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.350252 (E_RNA)
where:
Base-Base interactions energy: -350.880
where: short stacking energy: -146.848
Base-Backbone interact. energy: -1.120
local terms energy: -162.350301
where:
bonds (distance) C4'-P energy: -31.633
bonds (distance) P-C4' energy: -34.105
flat angles C4'-P-C4' energy: -39.202
flat angles P-C4'-P energy: -23.293
tors. eta vs tors. theta energy: -34.117
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: 3, replica: 8
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -536.028313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.028313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.098446 (E_RNA)
where:
Base-Base interactions energy: -363.725
where: short stacking energy: -148.134
Base-Backbone interact. energy: -0.244
local terms energy: -172.129612
where:
bonds (distance) C4'-P energy: -28.111
bonds (distance) P-C4' energy: -34.526
flat angles C4'-P-C4' energy: -38.232
flat angles P-C4'-P energy: -28.632
tors. eta vs tors. theta energy: -42.629
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -513.084960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.084960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.802135 (E_RNA)
where:
Base-Base interactions energy: -350.881
where: short stacking energy: -145.066
Base-Backbone interact. energy: -1.314
local terms energy: -161.607011
where:
bonds (distance) C4'-P energy: -31.831
bonds (distance) P-C4' energy: -34.747
flat angles C4'-P-C4' energy: -33.983
flat angles P-C4'-P energy: -19.672
tors. eta vs tors. theta energy: -41.374
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: 5, replica: 7
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -500.042340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.042340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.214371 (E_RNA)
where:
Base-Base interactions energy: -364.754
where: short stacking energy: -135.233
Base-Backbone interact. energy: -0.539
local terms energy: -134.921285
where:
bonds (distance) C4'-P energy: -23.799
bonds (distance) P-C4' energy: -24.288
flat angles C4'-P-C4' energy: -29.517
flat angles P-C4'-P energy: -21.333
tors. eta vs tors. theta energy: -35.983
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: 6, replica: 5
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -477.366618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.366618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.771717 (E_RNA)
where:
Base-Base interactions energy: -337.634
where: short stacking energy: -142.081
Base-Backbone interact. energy: -1.004
local terms energy: -139.133973
where:
bonds (distance) C4'-P energy: -22.843
bonds (distance) P-C4' energy: -32.082
flat angles C4'-P-C4' energy: -33.490
flat angles P-C4'-P energy: -13.774
tors. eta vs tors. theta energy: -36.945
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: 2
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -465.542663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.542663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.920948 (E_RNA)
where:
Base-Base interactions energy: -325.243
where: short stacking energy: -135.157
Base-Backbone interact. energy: -0.574
local terms energy: -140.103169
where:
bonds (distance) C4'-P energy: -24.994
bonds (distance) P-C4' energy: -25.690
flat angles C4'-P-C4' energy: -32.143
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -36.582
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: 6
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -470.638505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.638505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.987322 (E_RNA)
where:
Base-Base interactions energy: -323.298
where: short stacking energy: -121.432
Base-Backbone interact. energy: -0.727
local terms energy: -146.962100
where:
bonds (distance) C4'-P energy: -28.095
bonds (distance) P-C4' energy: -32.683
flat angles C4'-P-C4' energy: -32.454
flat angles P-C4'-P energy: -24.406
tors. eta vs tors. theta energy: -29.324
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -423.512128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.512128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.884759 (E_RNA)
where:
Base-Base interactions energy: -303.629
where: short stacking energy: -103.709
Base-Backbone interact. energy: 1.324
local terms energy: -121.580273
where:
bonds (distance) C4'-P energy: -27.842
bonds (distance) P-C4' energy: -26.967
flat angles C4'-P-C4' energy: -27.538
flat angles P-C4'-P energy: -14.542
tors. eta vs tors. theta energy: -24.692
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -419.834381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.834381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.325826 (E_RNA)
where:
Base-Base interactions energy: -286.838
where: short stacking energy: -101.360
Base-Backbone interact. energy: -0.496
local terms energy: -133.991997
where:
bonds (distance) C4'-P energy: -27.655
bonds (distance) P-C4' energy: -27.599
flat angles C4'-P-C4' energy: -27.557
flat angles P-C4'-P energy: -23.328
tors. eta vs tors. theta energy: -27.853
Dist. restrs. and SS energy: 1.491 (S_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: 183
Temperature: 0.900000
Total energy: -548.742088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.742088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.116195 (E_RNA)
where:
Base-Base interactions energy: -373.584
where: short stacking energy: -157.508
Base-Backbone interact. energy: -1.548
local terms energy: -173.984876
where:
bonds (distance) C4'-P energy: -32.809
bonds (distance) P-C4' energy: -35.901
flat angles C4'-P-C4' energy: -36.252
flat angles P-C4'-P energy: -25.077
tors. eta vs tors. theta energy: -43.947
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -536.796127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.796127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.140869 (E_RNA)
where:
Base-Base interactions energy: -383.044
where: short stacking energy: -163.269
Base-Backbone interact. energy: 1.107
local terms energy: -155.203717
where:
bonds (distance) C4'-P energy: -33.047
bonds (distance) P-C4' energy: -24.678
flat angles C4'-P-C4' energy: -34.582
flat angles P-C4'-P energy: -21.746
tors. eta vs tors. theta energy: -41.150
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: 3, replica: 8
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -520.281927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.281927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.565461 (E_RNA)
where:
Base-Base interactions energy: -363.194
where: short stacking energy: -149.282
Base-Backbone interact. energy: -0.950
local terms energy: -156.422234
where:
bonds (distance) C4'-P energy: -31.325
bonds (distance) P-C4' energy: -29.131
flat angles C4'-P-C4' energy: -35.034
flat angles P-C4'-P energy: -21.207
tors. eta vs tors. theta energy: -39.726
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -501.169903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.169903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.440819 (E_RNA)
where:
Base-Base interactions energy: -350.012
where: short stacking energy: -136.699
Base-Backbone interact. energy: -0.946
local terms energy: -150.482323
where:
bonds (distance) C4'-P energy: -32.426
bonds (distance) P-C4' energy: -34.592
flat angles C4'-P-C4' energy: -32.589
flat angles P-C4'-P energy: -15.610
tors. eta vs tors. theta energy: -35.265
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: 1
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -498.903822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.903822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.166068 (E_RNA)
where:
Base-Base interactions energy: -342.702
where: short stacking energy: -135.293
Base-Backbone interact. energy: -0.723
local terms energy: -155.740921
where:
bonds (distance) C4'-P energy: -24.347
bonds (distance) P-C4' energy: -33.626
flat angles C4'-P-C4' energy: -29.226
flat angles P-C4'-P energy: -23.965
tors. eta vs tors. theta energy: -44.578
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: 6, replica: 5
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -487.667118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.667118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.051621 (E_RNA)
where:
Base-Base interactions energy: -344.809
where: short stacking energy: -129.156
Base-Backbone interact. energy: 8.776
local terms energy: -152.019132
where:
bonds (distance) C4'-P energy: -34.251
bonds (distance) P-C4' energy: -33.568
flat angles C4'-P-C4' energy: -31.631
flat angles P-C4'-P energy: -21.140
tors. eta vs tors. theta energy: -31.430
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -464.232238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.232238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.396744 (E_RNA)
where:
Base-Base interactions energy: -318.826
where: short stacking energy: -114.631
Base-Backbone interact. energy: 0.296
local terms energy: -145.866456
where:
bonds (distance) C4'-P energy: -32.229
bonds (distance) P-C4' energy: -31.032
flat angles C4'-P-C4' energy: -31.977
flat angles P-C4'-P energy: -17.784
tors. eta vs tors. theta energy: -32.845
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -436.997035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.997035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.463636 (E_RNA)
where:
Base-Base interactions energy: -303.868
where: short stacking energy: -119.706
Base-Backbone interact. energy: -0.681
local terms energy: -132.914666
where:
bonds (distance) C4'-P energy: -29.474
bonds (distance) P-C4' energy: -34.035
flat angles C4'-P-C4' energy: -22.931
flat angles P-C4'-P energy: -11.248
tors. eta vs tors. theta energy: -35.227
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: 6
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -440.016006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.016006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.589944 (E_RNA)
where:
Base-Base interactions energy: -301.982
where: short stacking energy: -113.223
Base-Backbone interact. energy: 1.271
local terms energy: -139.878775
where:
bonds (distance) C4'-P energy: -28.443
bonds (distance) P-C4' energy: -32.196
flat angles C4'-P-C4' energy: -30.993
flat angles P-C4'-P energy: -19.434
tors. eta vs tors. theta energy: -28.814
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: 10, replica: 9
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -441.434775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.434775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.214431 (E_RNA)
where:
Base-Base interactions energy: -322.477
where: short stacking energy: -127.875
Base-Backbone interact. energy: -0.317
local terms energy: -119.420516
where:
bonds (distance) C4'-P energy: -22.345
bonds (distance) P-C4' energy: -24.373
flat angles C4'-P-C4' energy: -29.975
flat angles P-C4'-P energy: -9.145
tors. eta vs tors. theta energy: -33.583
Dist. restrs. and SS energy: 0.780 (S_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: 184
Temperature: 0.900000
Total energy: -539.520654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.520654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.732200 (E_RNA)
where:
Base-Base interactions energy: -370.524
where: short stacking energy: -153.554
Base-Backbone interact. energy: -0.347
local terms energy: -168.860712
where:
bonds (distance) C4'-P energy: -34.800
bonds (distance) P-C4' energy: -33.771
flat angles C4'-P-C4' energy: -34.622
flat angles P-C4'-P energy: -23.128
tors. eta vs tors. theta energy: -42.539
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -528.911314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.911314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.291877 (E_RNA)
where:
Base-Base interactions energy: -362.974
where: short stacking energy: -149.662
Base-Backbone interact. energy: -0.146
local terms energy: -166.171605
where:
bonds (distance) C4'-P energy: -32.716
bonds (distance) P-C4' energy: -31.700
flat angles C4'-P-C4' energy: -38.672
flat angles P-C4'-P energy: -22.122
tors. eta vs tors. theta energy: -40.962
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: 3, replica: 8
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -519.209733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.209733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.331517 (E_RNA)
where:
Base-Base interactions energy: -356.436
where: short stacking energy: -140.700
Base-Backbone interact. energy: -0.889
local terms energy: -162.006534
where:
bonds (distance) C4'-P energy: -34.844
bonds (distance) P-C4' energy: -30.602
flat angles C4'-P-C4' energy: -35.234
flat angles P-C4'-P energy: -20.568
tors. eta vs tors. theta energy: -40.757
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: 7
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -514.416908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.416908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.849641 (E_RNA)
where:
Base-Base interactions energy: -367.646
where: short stacking energy: -141.367
Base-Backbone interact. energy: -0.400
local terms energy: -146.804149
where:
bonds (distance) C4'-P energy: -26.354
bonds (distance) P-C4' energy: -30.518
flat angles C4'-P-C4' energy: -33.096
flat angles P-C4'-P energy: -19.686
tors. eta vs tors. theta energy: -37.150
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: 5, replica: 1
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -491.734498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.734498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.292467 (E_RNA)
where:
Base-Base interactions energy: -340.437
where: short stacking energy: -130.604
Base-Backbone interact. energy: 1.340
local terms energy: -153.194508
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -35.699
flat angles C4'-P-C4' energy: -30.266
flat angles P-C4'-P energy: -21.200
tors. eta vs tors. theta energy: -37.610
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: 6, replica: 5
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -475.387304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.387304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.787038 (E_RNA)
where:
Base-Base interactions energy: -329.011
where: short stacking energy: -119.226
Base-Backbone interact. energy: -0.683
local terms energy: -148.092887
where:
bonds (distance) C4'-P energy: -27.447
bonds (distance) P-C4' energy: -32.785
flat angles C4'-P-C4' energy: -32.073
flat angles P-C4'-P energy: -20.680
tors. eta vs tors. theta energy: -35.109
Dist. restrs. and SS energy: 2.400 (S_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: -471.196137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.196137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.473847 (E_RNA)
where:
Base-Base interactions energy: -333.810
where: short stacking energy: -127.533
Base-Backbone interact. energy: -2.337
local terms energy: -135.327114
where:
bonds (distance) C4'-P energy: -18.365
bonds (distance) P-C4' energy: -33.577
flat angles C4'-P-C4' energy: -31.947
flat angles P-C4'-P energy: -14.538
tors. eta vs tors. theta energy: -36.900
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -447.147208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.147208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.511782 (E_RNA)
where:
Base-Base interactions energy: -324.011
where: short stacking energy: -128.211
Base-Backbone interact. energy: -0.395
local terms energy: -123.105797
where:
bonds (distance) C4'-P energy: -25.950
bonds (distance) P-C4' energy: -18.942
flat angles C4'-P-C4' energy: -30.087
flat angles P-C4'-P energy: -16.370
tors. eta vs tors. theta energy: -31.758
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -432.485375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.485375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.285469 (E_RNA)
where:
Base-Base interactions energy: -295.157
where: short stacking energy: -115.264
Base-Backbone interact. energy: -0.672
local terms energy: -137.457234
where:
bonds (distance) C4'-P energy: -26.813
bonds (distance) P-C4' energy: -29.258
flat angles C4'-P-C4' energy: -34.801
flat angles P-C4'-P energy: -21.429
tors. eta vs tors. theta energy: -25.155
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: 6
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -444.925707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.925707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.449444 (E_RNA)
where:
Base-Base interactions energy: -310.994
where: short stacking energy: -120.184
Base-Backbone interact. energy: 0.914
local terms energy: -135.368647
where:
bonds (distance) C4'-P energy: -24.226
bonds (distance) P-C4' energy: -30.155
flat angles C4'-P-C4' energy: -26.021
flat angles P-C4'-P energy: -20.509
tors. eta vs tors. theta energy: -34.457
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: 3
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -539.048239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.048239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.123382 (E_RNA)
where:
Base-Base interactions energy: -371.652
where: short stacking energy: -154.345
Base-Backbone interact. energy: -0.402
local terms energy: -167.069706
where:
bonds (distance) C4'-P energy: -34.465
bonds (distance) P-C4' energy: -30.134
flat angles C4'-P-C4' energy: -37.822
flat angles P-C4'-P energy: -26.597
tors. eta vs tors. theta energy: -38.052
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: 185
Temperature: 0.950000
Total energy: -532.193328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.193328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.762288 (E_RNA)
where:
Base-Base interactions energy: -368.801
where: short stacking energy: -146.785
Base-Backbone interact. energy: 0.745
local terms energy: -164.706822
where:
bonds (distance) C4'-P energy: -30.241
bonds (distance) P-C4' energy: -34.531
flat angles C4'-P-C4' energy: -34.720
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -43.133
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -528.409790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.409790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.692157 (E_RNA)
where:
Base-Base interactions energy: -371.692
where: short stacking energy: -145.614
Base-Backbone interact. energy: -1.016
local terms energy: -155.984082
where:
bonds (distance) C4'-P energy: -23.358
bonds (distance) P-C4' energy: -31.174
flat angles C4'-P-C4' energy: -34.142
flat angles P-C4'-P energy: -22.983
tors. eta vs tors. theta energy: -44.326
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: 7
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -504.557211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.557211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.403455 (E_RNA)
where:
Base-Base interactions energy: -345.548
where: short stacking energy: -135.151
Base-Backbone interact. energy: -0.369
local terms energy: -159.486710
where:
bonds (distance) C4'-P energy: -29.411
bonds (distance) P-C4' energy: -31.646
flat angles C4'-P-C4' energy: -36.727
flat angles P-C4'-P energy: -22.144
tors. eta vs tors. theta energy: -39.560
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: 5, replica: 1
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -507.336143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.336143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.330679 (E_RNA)
where:
Base-Base interactions energy: -363.093
where: short stacking energy: -145.318
Base-Backbone interact. energy: -0.379
local terms energy: -144.858804
where:
bonds (distance) C4'-P energy: -22.788
bonds (distance) P-C4' energy: -27.872
flat angles C4'-P-C4' energy: -33.345
flat angles P-C4'-P energy: -19.498
tors. eta vs tors. theta energy: -41.356
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: 6, replica: 2
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -485.233233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.233233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.637408 (E_RNA)
where:
Base-Base interactions energy: -335.781
where: short stacking energy: -123.047
Base-Backbone interact. energy: -1.091
local terms energy: -149.765599
where:
bonds (distance) C4'-P energy: -27.041
bonds (distance) P-C4' energy: -34.236
flat angles C4'-P-C4' energy: -32.769
flat angles P-C4'-P energy: -15.327
tors. eta vs tors. theta energy: -40.393
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -471.974107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.974107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.540395 (E_RNA)
where:
Base-Base interactions energy: -320.786
where: short stacking energy: -135.894
Base-Backbone interact. energy: -1.589
local terms energy: -150.165103
where:
bonds (distance) C4'-P energy: -33.799
bonds (distance) P-C4' energy: -28.681
flat angles C4'-P-C4' energy: -32.637
flat angles P-C4'-P energy: -17.306
tors. eta vs tors. theta energy: -37.742
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: 8, replica: 4
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -452.644962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.644962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.307553 (E_RNA)
where:
Base-Base interactions energy: -306.834
where: short stacking energy: -127.908
Base-Backbone interact. energy: -0.317
local terms energy: -146.157181
where:
bonds (distance) C4'-P energy: -33.232
bonds (distance) P-C4' energy: -26.130
flat angles C4'-P-C4' energy: -32.742
flat angles P-C4'-P energy: -20.974
tors. eta vs tors. theta energy: -33.080
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -422.535670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.535670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.729096 (E_RNA)
where:
Base-Base interactions energy: -288.582
where: short stacking energy: -108.099
Base-Backbone interact. energy: 0.006
local terms energy: -134.153036
where:
bonds (distance) C4'-P energy: -27.607
bonds (distance) P-C4' energy: -28.364
flat angles C4'-P-C4' energy: -26.519
flat angles P-C4'-P energy: -25.158
tors. eta vs tors. theta energy: -26.504
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -424.602909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.602909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.940236 (E_RNA)
where:
Base-Base interactions energy: -318.990
where: short stacking energy: -131.074
Base-Backbone interact. energy: -0.637
local terms energy: -105.313422
where:
bonds (distance) C4'-P energy: -22.842
bonds (distance) P-C4' energy: -19.965
flat angles C4'-P-C4' energy: -19.986
flat angles P-C4'-P energy: -13.402
tors. eta vs tors. theta energy: -29.118
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: 1, replica: 10
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -538.592619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.592619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.019680 (E_RNA)
where:
Base-Base interactions energy: -371.995
where: short stacking energy: -153.803
Base-Backbone interact. energy: -0.124
local terms energy: -166.900956
where:
bonds (distance) C4'-P energy: -35.496
bonds (distance) P-C4' energy: -33.190
flat angles C4'-P-C4' energy: -37.316
flat angles P-C4'-P energy: -14.588
tors. eta vs tors. theta energy: -46.311
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -520.407534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.407534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.496068 (E_RNA)
where:
Base-Base interactions energy: -364.548
where: short stacking energy: -158.062
Base-Backbone interact. energy: 2.174
local terms energy: -158.122676
where:
bonds (distance) C4'-P energy: -28.068
bonds (distance) P-C4' energy: -34.160
flat angles C4'-P-C4' energy: -32.764
flat angles P-C4'-P energy: -22.992
tors. eta vs tors. theta energy: -40.138
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: 8
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -527.725686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.725686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.862869 (E_RNA)
where:
Base-Base interactions energy: -363.334
where: short stacking energy: -155.184
Base-Backbone interact. energy: -1.704
local terms energy: -162.824882
where:
bonds (distance) C4'-P energy: -28.830
bonds (distance) P-C4' energy: -32.818
flat angles C4'-P-C4' energy: -36.776
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -42.868
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: 4, replica: 7
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -515.493049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.493049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.651053 (E_RNA)
where:
Base-Base interactions energy: -364.068
where: short stacking energy: -134.580
Base-Backbone interact. energy: -0.332
local terms energy: -152.250756
where:
bonds (distance) C4'-P energy: -31.869
bonds (distance) P-C4' energy: -33.428
flat angles C4'-P-C4' energy: -28.695
flat angles P-C4'-P energy: -23.079
tors. eta vs tors. theta energy: -35.181
Dist. restrs. and SS energy: 1.158 (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: 186
Temperature: 1.100000
Total energy: -500.460105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.460105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.988446 (E_RNA)
where:
Base-Base interactions energy: -343.968
where: short stacking energy: -138.341
Base-Backbone interact. energy: -0.548
local terms energy: -156.472705
where:
bonds (distance) C4'-P energy: -23.463
bonds (distance) P-C4' energy: -35.485
flat angles C4'-P-C4' energy: -32.820
flat angles P-C4'-P energy: -18.590
tors. eta vs tors. theta energy: -46.115
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: 2
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -477.348998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.348998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.046139 (E_RNA)
where:
Base-Base interactions energy: -346.410
where: short stacking energy: -135.958
Base-Backbone interact. energy: -0.644
local terms energy: -130.992371
where:
bonds (distance) C4'-P energy: -24.790
bonds (distance) P-C4' energy: -28.033
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -15.873
tors. eta vs tors. theta energy: -31.759
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -473.124611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.124611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.955622 (E_RNA)
where:
Base-Base interactions energy: -330.220
where: short stacking energy: -128.535
Base-Backbone interact. energy: -0.685
local terms energy: -143.050795
where:
bonds (distance) C4'-P energy: -34.072
bonds (distance) P-C4' energy: -26.244
flat angles C4'-P-C4' energy: -35.889
flat angles P-C4'-P energy: -16.063
tors. eta vs tors. theta energy: -30.782
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: 8, replica: 5
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -454.476401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.476401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.986018 (E_RNA)
where:
Base-Base interactions energy: -319.208
where: short stacking energy: -127.738
Base-Backbone interact. energy: -1.068
local terms energy: -134.709503
where:
bonds (distance) C4'-P energy: -19.770
bonds (distance) P-C4' energy: -26.671
flat angles C4'-P-C4' energy: -28.579
flat angles P-C4'-P energy: -21.561
tors. eta vs tors. theta energy: -38.128
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: 9, replica: 6
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -430.768306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.768306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.770259 (E_RNA)
where:
Base-Base interactions energy: -296.142
where: short stacking energy: -127.080
Base-Backbone interact. energy: 1.070
local terms energy: -136.698487
where:
bonds (distance) C4'-P energy: -30.162
bonds (distance) P-C4' energy: -23.325
flat angles C4'-P-C4' energy: -28.346
flat angles P-C4'-P energy: -18.629
tors. eta vs tors. theta energy: -36.236
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: 186
Temperature: 1.350000
Total energy: -408.952201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.952201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.190985 (E_RNA)
where:
Base-Base interactions energy: -298.283
where: short stacking energy: -121.911
Base-Backbone interact. energy: -0.298
local terms energy: -110.609968
where:
bonds (distance) C4'-P energy: -22.269
bonds (distance) P-C4' energy: -20.837
flat angles C4'-P-C4' energy: -21.955
flat angles P-C4'-P energy: -12.767
tors. eta vs tors. theta energy: -32.782
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -557.162546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.162546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.944340 (E_RNA)
where:
Base-Base interactions energy: -380.287
where: short stacking energy: -156.193
Base-Backbone interact. energy: -1.037
local terms energy: -176.620530
where:
bonds (distance) C4'-P energy: -30.269
bonds (distance) P-C4' energy: -35.351
flat angles C4'-P-C4' energy: -40.176
flat angles P-C4'-P energy: -27.024
tors. eta vs tors. theta energy: -43.800
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: 2, replica: 8
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -529.425894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.425894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.586876 (E_RNA)
where:
Base-Base interactions energy: -365.983
where: short stacking energy: -147.171
Base-Backbone interact. energy: -0.495
local terms energy: -163.108200
where:
bonds (distance) C4'-P energy: -29.608
bonds (distance) P-C4' energy: -29.064
flat angles C4'-P-C4' energy: -39.138
flat angles P-C4'-P energy: -23.544
tors. eta vs tors. theta energy: -41.753
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: 3
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -502.868990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.868990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.969395 (E_RNA)
where:
Base-Base interactions energy: -338.917
where: short stacking energy: -148.753
Base-Backbone interact. energy: 0.822
local terms energy: -164.873964
where:
bonds (distance) C4'-P energy: -31.663
bonds (distance) P-C4' energy: -34.707
flat angles C4'-P-C4' energy: -32.305
flat angles P-C4'-P energy: -21.758
tors. eta vs tors. theta energy: -44.441
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -505.866461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.866461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.293340 (E_RNA)
where:
Base-Base interactions energy: -338.059
where: short stacking energy: -140.458
Base-Backbone interact. energy: -0.669
local terms energy: -170.565701
where:
bonds (distance) C4'-P energy: -35.828
bonds (distance) P-C4' energy: -34.009
flat angles C4'-P-C4' energy: -38.498
flat angles P-C4'-P energy: -25.189
tors. eta vs tors. theta energy: -37.041
Dist. restrs. and SS energy: 3.427 (S_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: 187
Temperature: 1.100000
Total energy: -507.001277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.001277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.684674 (E_RNA)
where:
Base-Base interactions energy: -343.469
where: short stacking energy: -138.977
Base-Backbone interact. energy: 0.628
local terms energy: -164.844248
where:
bonds (distance) C4'-P energy: -34.453
bonds (distance) P-C4' energy: -35.292
flat angles C4'-P-C4' energy: -31.862
flat angles P-C4'-P energy: -26.417
tors. eta vs tors. theta energy: -36.819
Dist. restrs. and SS energy: 0.683 (S_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: 187
Temperature: 1.150000
Total energy: -475.623209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.623209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.729058 (E_RNA)
where:
Base-Base interactions energy: -323.127
where: short stacking energy: -129.207
Base-Backbone interact. energy: -0.453
local terms energy: -152.148950
where:
bonds (distance) C4'-P energy: -28.498
bonds (distance) P-C4' energy: -31.820
flat angles C4'-P-C4' energy: -33.378
flat angles P-C4'-P energy: -25.194
tors. eta vs tors. theta energy: -33.258
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -477.059966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.059966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.736079 (E_RNA)
where:
Base-Base interactions energy: -332.130
where: short stacking energy: -130.617
Base-Backbone interact. energy: -0.143
local terms energy: -145.462772
where:
bonds (distance) C4'-P energy: -32.118
bonds (distance) P-C4' energy: -30.850
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -20.430
tors. eta vs tors. theta energy: -33.703
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -462.720465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.720465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.190241 (E_RNA)
where:
Base-Base interactions energy: -307.586
where: short stacking energy: -110.110
Base-Backbone interact. energy: -0.652
local terms energy: -154.952526
where:
bonds (distance) C4'-P energy: -31.839
bonds (distance) P-C4' energy: -33.852
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -27.061
tors. eta vs tors. theta energy: -32.399
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: 9, replica: 6
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -431.204064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.204064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.767977 (E_RNA)
where:
Base-Base interactions energy: -304.313
where: short stacking energy: -125.387
Base-Backbone interact. energy: -0.817
local terms energy: -126.638098
where:
bonds (distance) C4'-P energy: -28.903
bonds (distance) P-C4' energy: -24.656
flat angles C4'-P-C4' energy: -22.013
flat angles P-C4'-P energy: -20.085
tors. eta vs tors. theta energy: -30.982
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -429.706610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.706610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.242950 (E_RNA)
where:
Base-Base interactions energy: -290.651
where: short stacking energy: -111.731
Base-Backbone interact. energy: -0.111
local terms energy: -140.480992
where:
bonds (distance) C4'-P energy: -32.739
bonds (distance) P-C4' energy: -25.890
flat angles C4'-P-C4' energy: -29.852
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -28.477
Dist. restrs. and SS energy: 1.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -553.902944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.902944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.303440 (E_RNA)
where:
Base-Base interactions energy: -388.048
where: short stacking energy: -156.951
Base-Backbone interact. energy: -0.541
local terms energy: -165.714196
where:
bonds (distance) C4'-P energy: -26.130
bonds (distance) P-C4' energy: -33.736
flat angles C4'-P-C4' energy: -39.332
flat angles P-C4'-P energy: -19.628
tors. eta vs tors. theta energy: -46.888
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -531.050937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.050937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.146139 (E_RNA)
where:
Base-Base interactions energy: -373.623
where: short stacking energy: -152.740
Base-Backbone interact. energy: -0.191
local terms energy: -157.332571
where:
bonds (distance) C4'-P energy: -23.470
bonds (distance) P-C4' energy: -31.564
flat angles C4'-P-C4' energy: -36.490
flat angles P-C4'-P energy: -22.488
tors. eta vs tors. theta energy: -43.321
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: 3
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -505.559785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.559785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.766723 (E_RNA)
where:
Base-Base interactions energy: -339.610
where: short stacking energy: -131.156
Base-Backbone interact. energy: -2.169
local terms energy: -163.987900
where:
bonds (distance) C4'-P energy: -33.116
bonds (distance) P-C4' energy: -33.083
flat angles C4'-P-C4' energy: -34.379
flat angles P-C4'-P energy: -22.596
tors. eta vs tors. theta energy: -40.813
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -509.402751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.402751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.712599 (E_RNA)
where:
Base-Base interactions energy: -372.112
where: short stacking energy: -146.263
Base-Backbone interact. energy: -0.981
local terms energy: -136.620127
where:
bonds (distance) C4'-P energy: -30.911
bonds (distance) P-C4' energy: -31.250
flat angles C4'-P-C4' energy: -27.561
flat angles P-C4'-P energy: -10.327
tors. eta vs tors. theta energy: -36.571
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: 1
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -517.819417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.819417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.225857 (E_RNA)
where:
Base-Base interactions energy: -365.598
where: short stacking energy: -151.477
Base-Backbone interact. energy: -0.477
local terms energy: -152.151356
where:
bonds (distance) C4'-P energy: -28.028
bonds (distance) P-C4' energy: -29.107
flat angles C4'-P-C4' energy: -37.850
flat angles P-C4'-P energy: -14.805
tors. eta vs tors. theta energy: -42.362
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -476.235898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.235898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.566579 (E_RNA)
where:
Base-Base interactions energy: -324.471
where: short stacking energy: -129.027
Base-Backbone interact. energy: -0.234
local terms energy: -151.862050
where:
bonds (distance) C4'-P energy: -33.144
bonds (distance) P-C4' energy: -30.539
flat angles C4'-P-C4' energy: -30.927
flat angles P-C4'-P energy: -25.030
tors. eta vs tors. theta energy: -32.222
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -468.690977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.690977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.096186 (E_RNA)
where:
Base-Base interactions energy: -328.857
where: short stacking energy: -120.805
Base-Backbone interact. energy: -1.324
local terms energy: -138.915074
where:
bonds (distance) C4'-P energy: -28.302
bonds (distance) P-C4' energy: -28.314
flat angles C4'-P-C4' energy: -29.637
flat angles P-C4'-P energy: -18.191
tors. eta vs tors. theta energy: -34.472
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: 188
Temperature: 1.250000
Total energy: -472.091036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.091036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.723956 (E_RNA)
where:
Base-Base interactions energy: -323.534
where: short stacking energy: -131.153
Base-Backbone interact. energy: -0.257
local terms energy: -148.932742
where:
bonds (distance) C4'-P energy: -27.757
bonds (distance) P-C4' energy: -32.801
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -21.138
tors. eta vs tors. theta energy: -35.841
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: 188
Temperature: 1.300000
Total energy: -432.084271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.084271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.503759 (E_RNA)
where:
Base-Base interactions energy: -302.176
where: short stacking energy: -115.860
Base-Backbone interact. energy: 4.524
local terms energy: -135.851912
where:
bonds (distance) C4'-P energy: -28.623
bonds (distance) P-C4' energy: -25.515
flat angles C4'-P-C4' energy: -31.606
flat angles P-C4'-P energy: -14.664
tors. eta vs tors. theta energy: -35.444
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: 10, replica: 6
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -417.784204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.784204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.317300 (E_RNA)
where:
Base-Base interactions energy: -287.230
where: short stacking energy: -107.378
Base-Backbone interact. energy: -1.135
local terms energy: -129.952887
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -34.021
flat angles C4'-P-C4' energy: -27.977
flat angles P-C4'-P energy: -15.774
tors. eta vs tors. theta energy: -28.549
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -540.074350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.074350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.280333 (E_RNA)
where:
Base-Base interactions energy: -365.495
where: short stacking energy: -144.185
Base-Backbone interact. energy: 0.156
local terms energy: -174.940471
where:
bonds (distance) C4'-P energy: -39.507
bonds (distance) P-C4' energy: -34.817
flat angles C4'-P-C4' energy: -31.436
flat angles P-C4'-P energy: -26.967
tors. eta vs tors. theta energy: -42.214
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -539.278479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.278479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.663987 (E_RNA)
where:
Base-Base interactions energy: -370.279
where: short stacking energy: -157.578
Base-Backbone interact. energy: -0.346
local terms energy: -169.039537
where:
bonds (distance) C4'-P energy: -29.050
bonds (distance) P-C4' energy: -31.680
flat angles C4'-P-C4' energy: -39.477
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -46.253
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: 3, replica: 3
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -516.308316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.308316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.538514 (E_RNA)
where:
Base-Base interactions energy: -360.659
where: short stacking energy: -136.511
Base-Backbone interact. energy: -0.578
local terms energy: -155.302014
where:
bonds (distance) C4'-P energy: -32.039
bonds (distance) P-C4' energy: -32.444
flat angles C4'-P-C4' energy: -32.155
flat angles P-C4'-P energy: -22.309
tors. eta vs tors. theta energy: -36.355
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: 4, replica: 1
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -527.485141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.485141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.435521 (E_RNA)
where:
Base-Base interactions energy: -359.045
where: short stacking energy: -151.728
Base-Backbone interact. energy: -0.385
local terms energy: -169.006106
where:
bonds (distance) C4'-P energy: -33.515
bonds (distance) P-C4' energy: -32.254
flat angles C4'-P-C4' energy: -36.835
flat angles P-C4'-P energy: -23.819
tors. eta vs tors. theta energy: -42.583
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: 5, replica: 7
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -501.776248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.776248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.264083 (E_RNA)
where:
Base-Base interactions energy: -352.779
where: short stacking energy: -129.241
Base-Backbone interact. energy: -1.214
local terms energy: -148.271698
where:
bonds (distance) C4'-P energy: -26.049
bonds (distance) P-C4' energy: -29.766
flat angles C4'-P-C4' energy: -38.625
flat angles P-C4'-P energy: -16.781
tors. eta vs tors. theta energy: -37.052
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: 6, replica: 4
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -482.625947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.625947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.332726 (E_RNA)
where:
Base-Base interactions energy: -338.430
where: short stacking energy: -137.192
Base-Backbone interact. energy: -0.126
local terms energy: -144.776235
where:
bonds (distance) C4'-P energy: -18.451
bonds (distance) P-C4' energy: -26.839
flat angles C4'-P-C4' energy: -34.416
flat angles P-C4'-P energy: -26.977
tors. eta vs tors. theta energy: -38.092
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: 2
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -462.098072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.098072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.473637 (E_RNA)
where:
Base-Base interactions energy: -321.745
where: short stacking energy: -121.291
Base-Backbone interact. energy: -0.611
local terms energy: -140.117897
where:
bonds (distance) C4'-P energy: -24.275
bonds (distance) P-C4' energy: -30.768
flat angles C4'-P-C4' energy: -29.017
flat angles P-C4'-P energy: -20.574
tors. eta vs tors. theta energy: -35.484
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: 189
Temperature: 1.250000
Total energy: -477.258236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.258236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.350614 (E_RNA)
where:
Base-Base interactions energy: -331.408
where: short stacking energy: -141.986
Base-Backbone interact. energy: -0.731
local terms energy: -146.211814
where:
bonds (distance) C4'-P energy: -28.336
bonds (distance) P-C4' energy: -27.336
flat angles C4'-P-C4' energy: -29.854
flat angles P-C4'-P energy: -23.262
tors. eta vs tors. theta energy: -37.424
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -434.915166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.915166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.453299 (E_RNA)
where:
Base-Base interactions energy: -308.055
where: short stacking energy: -116.082
Base-Backbone interact. energy: -0.598
local terms energy: -127.799876
where:
bonds (distance) C4'-P energy: -21.684
bonds (distance) P-C4' energy: -21.284
flat angles C4'-P-C4' energy: -35.614
flat angles P-C4'-P energy: -18.458
tors. eta vs tors. theta energy: -30.760
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: 10, replica: 6
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -418.420463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.420463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.117363 (E_RNA)
where:
Base-Base interactions energy: -289.733
where: short stacking energy: -108.124
Base-Backbone interact. energy: 1.016
local terms energy: -130.400201
where:
bonds (distance) C4'-P energy: -29.910
bonds (distance) P-C4' energy: -28.426
flat angles C4'-P-C4' energy: -25.937
flat angles P-C4'-P energy: -19.842
tors. eta vs tors. theta energy: -26.286
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -544.229399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.229399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.811933 (E_RNA)
where:
Base-Base interactions energy: -373.017
where: short stacking energy: -148.453
Base-Backbone interact. energy: -0.413
local terms energy: -171.382024
where:
bonds (distance) C4'-P energy: -36.355
bonds (distance) P-C4' energy: -33.061
flat angles C4'-P-C4' energy: -34.735
flat angles P-C4'-P energy: -23.321
tors. eta vs tors. theta energy: -43.909
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -527.705156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.705156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.533503 (E_RNA)
where:
Base-Base interactions energy: -363.719
where: short stacking energy: -156.230
Base-Backbone interact. energy: -0.587
local terms energy: -164.227425
where:
bonds (distance) C4'-P energy: -30.631
bonds (distance) P-C4' energy: -28.023
flat angles C4'-P-C4' energy: -34.902
flat angles P-C4'-P energy: -21.156
tors. eta vs tors. theta energy: -49.515
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -522.866709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.866709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.756035 (E_RNA)
where:
Base-Base interactions energy: -367.830
where: short stacking energy: -139.185
Base-Backbone interact. energy: -0.292
local terms energy: -155.633941
where:
bonds (distance) C4'-P energy: -26.268
bonds (distance) P-C4' energy: -36.058
flat angles C4'-P-C4' energy: -33.346
flat angles P-C4'-P energy: -18.081
tors. eta vs tors. theta energy: -41.880
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: 4, replica: 3
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -499.161124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.161124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.459909 (E_RNA)
where:
Base-Base interactions energy: -340.133
where: short stacking energy: -140.908
Base-Backbone interact. energy: -0.382
local terms energy: -158.944563
where:
bonds (distance) C4'-P energy: -31.947
bonds (distance) P-C4' energy: -34.082
flat angles C4'-P-C4' energy: -30.854
flat angles P-C4'-P energy: -23.741
tors. eta vs tors. theta energy: -38.320
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -501.872286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.872286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.792342 (E_RNA)
where:
Base-Base interactions energy: -348.454
where: short stacking energy: -139.322
Base-Backbone interact. energy: -0.085
local terms energy: -154.252653
where:
bonds (distance) C4'-P energy: -28.904
bonds (distance) P-C4' energy: -28.405
flat angles C4'-P-C4' energy: -35.494
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -39.985
Dist. restrs. and SS energy: 0.920 (S_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: -483.912679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.912679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.976746 (E_RNA)
where:
Base-Base interactions energy: -336.610
where: short stacking energy: -133.693
Base-Backbone interact. energy: -0.998
local terms energy: -146.369334
where:
bonds (distance) C4'-P energy: -25.195
bonds (distance) P-C4' energy: -31.798
flat angles C4'-P-C4' energy: -31.486
flat angles P-C4'-P energy: -19.310
tors. eta vs tors. theta energy: -38.580
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: 9
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -475.732395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.732395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.221104 (E_RNA)
where:
Base-Base interactions energy: -326.087
where: short stacking energy: -122.825
Base-Backbone interact. energy: -0.660
local terms energy: -149.474793
where:
bonds (distance) C4'-P energy: -26.747
bonds (distance) P-C4' energy: -34.638
flat angles C4'-P-C4' energy: -33.001
flat angles P-C4'-P energy: -16.722
tors. eta vs tors. theta energy: -38.366
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -453.667874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.667874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.073556 (E_RNA)
where:
Base-Base interactions energy: -323.354
where: short stacking energy: -120.516
Base-Backbone interact. energy: -0.369
local terms energy: -130.350571
where:
bonds (distance) C4'-P energy: -19.170
bonds (distance) P-C4' energy: -33.289
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -14.563
tors. eta vs tors. theta energy: -32.526
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -432.473320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.473320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.834809 (E_RNA)
where:
Base-Base interactions energy: -314.619
where: short stacking energy: -121.527
Base-Backbone interact. energy: -0.348
local terms energy: -117.868466
where:
bonds (distance) C4'-P energy: -20.806
bonds (distance) P-C4' energy: -28.542
flat angles C4'-P-C4' energy: -23.201
flat angles P-C4'-P energy: -12.850
tors. eta vs tors. theta energy: -32.470
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: 10, replica: 5
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -459.428483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.428483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.727571 (E_RNA)
where:
Base-Base interactions energy: -335.843
where: short stacking energy: -135.248
Base-Backbone interact. energy: -0.580
local terms energy: -123.304882
where:
bonds (distance) C4'-P energy: -26.851
bonds (distance) P-C4' energy: -25.290
flat angles C4'-P-C4' energy: -24.995
flat angles P-C4'-P energy: -14.654
tors. eta vs tors. theta energy: -31.516
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: 1, replica: 8
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -536.118052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.118052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.669288 (E_RNA)
where:
Base-Base interactions energy: -362.417
where: short stacking energy: -147.015
Base-Backbone interact. energy: -0.249
local terms energy: -174.003142
where:
bonds (distance) C4'-P energy: -29.414
bonds (distance) P-C4' energy: -38.838
flat angles C4'-P-C4' energy: -38.365
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -44.750
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: 1
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -528.383659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.383659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.972840 (E_RNA)
where:
Base-Base interactions energy: -363.754
where: short stacking energy: -147.754
Base-Backbone interact. energy: -0.536
local terms energy: -164.682743
where:
bonds (distance) C4'-P energy: -30.858
bonds (distance) P-C4' energy: -33.685
flat angles C4'-P-C4' energy: -38.041
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -39.381
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: 3, replica: 10
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -524.425842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.425842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.645826 (E_RNA)
where:
Base-Base interactions energy: -361.830
where: short stacking energy: -142.267
Base-Backbone interact. energy: -0.590
local terms energy: -162.226041
where:
bonds (distance) C4'-P energy: -30.547
bonds (distance) P-C4' energy: -31.861
flat angles C4'-P-C4' energy: -34.206
flat angles P-C4'-P energy: -25.873
tors. eta vs tors. theta energy: -39.739
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: 7
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -497.591052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.591052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.272272 (E_RNA)
where:
Base-Base interactions energy: -353.550
where: short stacking energy: -127.178
Base-Backbone interact. energy: -0.660
local terms energy: -144.062283
where:
bonds (distance) C4'-P energy: -29.798
bonds (distance) P-C4' energy: -21.348
flat angles C4'-P-C4' energy: -32.263
flat angles P-C4'-P energy: -22.476
tors. eta vs tors. theta energy: -38.177
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: 5, replica: 3
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -489.095914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.095914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.270844 (E_RNA)
where:
Base-Base interactions energy: -340.027
where: short stacking energy: -136.409
Base-Backbone interact. energy: 1.705
local terms energy: -150.949157
where:
bonds (distance) C4'-P energy: -27.031
bonds (distance) P-C4' energy: -32.916
flat angles C4'-P-C4' energy: -34.298
flat angles P-C4'-P energy: -19.892
tors. eta vs tors. theta energy: -36.812
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -472.541262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.541262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.394407 (E_RNA)
where:
Base-Base interactions energy: -328.865
where: short stacking energy: -121.622
Base-Backbone interact. energy: -0.050
local terms energy: -144.479811
where:
bonds (distance) C4'-P energy: -27.334
bonds (distance) P-C4' energy: -29.769
flat angles C4'-P-C4' energy: -29.184
flat angles P-C4'-P energy: -22.824
tors. eta vs tors. theta energy: -35.368
Dist. restrs. and SS energy: 0.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -473.587661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.587661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.918313 (E_RNA)
where:
Base-Base interactions energy: -323.511
where: short stacking energy: -127.674
Base-Backbone interact. energy: -1.027
local terms energy: -149.379742
where:
bonds (distance) C4'-P energy: -25.455
bonds (distance) P-C4' energy: -31.156
flat angles C4'-P-C4' energy: -37.411
flat angles P-C4'-P energy: -19.528
tors. eta vs tors. theta energy: -35.831
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: 6
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -447.348664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.348664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.939745 (E_RNA)
where:
Base-Base interactions energy: -301.771
where: short stacking energy: -123.296
Base-Backbone interact. energy: 0.750
local terms energy: -146.918678
where:
bonds (distance) C4'-P energy: -29.583
bonds (distance) P-C4' energy: -28.957
flat angles C4'-P-C4' energy: -37.042
flat angles P-C4'-P energy: -17.391
tors. eta vs tors. theta energy: -33.946
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -424.567936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.567936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.533359 (E_RNA)
where:
Base-Base interactions energy: -290.862
where: short stacking energy: -121.607
Base-Backbone interact. energy: -0.414
local terms energy: -134.257026
where:
bonds (distance) C4'-P energy: -25.689
bonds (distance) P-C4' energy: -28.786
flat angles C4'-P-C4' energy: -24.195
flat angles P-C4'-P energy: -22.177
tors. eta vs tors. theta energy: -33.410
Dist. restrs. and SS energy: 0.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -414.163381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.163381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.001963 (E_RNA)
where:
Base-Base interactions energy: -289.768
where: short stacking energy: -111.218
Base-Backbone interact. energy: -0.325
local terms energy: -124.909234
where:
bonds (distance) C4'-P energy: -24.338
bonds (distance) P-C4' energy: -26.744
flat angles C4'-P-C4' energy: -24.350
flat angles P-C4'-P energy: -18.365
tors. eta vs tors. theta energy: -31.113
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -543.478532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.478532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.960349 (E_RNA)
where:
Base-Base interactions energy: -368.679
where: short stacking energy: -154.079
Base-Backbone interact. energy: 0.198
local terms energy: -175.479481
where:
bonds (distance) C4'-P energy: -28.143
bonds (distance) P-C4' energy: -34.007
flat angles C4'-P-C4' energy: -38.543
flat angles P-C4'-P energy: -30.867
tors. eta vs tors. theta energy: -43.920
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -532.436731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.436731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.987258 (E_RNA)
where:
Base-Base interactions energy: -372.850
where: short stacking energy: -144.947
Base-Backbone interact. energy: -0.868
local terms energy: -159.268390
where:
bonds (distance) C4'-P energy: -30.250
bonds (distance) P-C4' energy: -29.433
flat angles C4'-P-C4' energy: -36.609
flat angles P-C4'-P energy: -18.073
tors. eta vs tors. theta energy: -44.905
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: 3, replica: 7
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -522.210123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.210123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.424607 (E_RNA)
where:
Base-Base interactions energy: -363.882
where: short stacking energy: -142.666
Base-Backbone interact. energy: -0.996
local terms energy: -157.547185
where:
bonds (distance) C4'-P energy: -33.889
bonds (distance) P-C4' energy: -29.204
flat angles C4'-P-C4' energy: -35.679
flat angles P-C4'-P energy: -23.994
tors. eta vs tors. theta energy: -34.782
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -505.698928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.698928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.911173 (E_RNA)
where:
Base-Base interactions energy: -356.508
where: short stacking energy: -136.596
Base-Backbone interact. energy: -0.798
local terms energy: -149.605373
where:
bonds (distance) C4'-P energy: -28.412
bonds (distance) P-C4' energy: -32.589
flat angles C4'-P-C4' energy: -28.193
flat angles P-C4'-P energy: -18.053
tors. eta vs tors. theta energy: -42.359
Dist. restrs. and SS energy: 1.212 (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: 9
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -498.221008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.221008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.491923 (E_RNA)
where:
Base-Base interactions energy: -333.936
where: short stacking energy: -126.859
Base-Backbone interact. energy: -0.554
local terms energy: -164.001822
where:
bonds (distance) C4'-P energy: -31.103
bonds (distance) P-C4' energy: -31.440
flat angles C4'-P-C4' energy: -36.463
flat angles P-C4'-P energy: -21.786
tors. eta vs tors. theta energy: -43.210
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -475.032411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.032411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.584646 (E_RNA)
where:
Base-Base interactions energy: -320.446
where: short stacking energy: -132.950
Base-Backbone interact. energy: -1.202
local terms energy: -153.935735
where:
bonds (distance) C4'-P energy: -30.679
bonds (distance) P-C4' energy: -28.791
flat angles C4'-P-C4' energy: -29.936
flat angles P-C4'-P energy: -25.800
tors. eta vs tors. theta energy: -38.730
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -476.858033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.858033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.210311 (E_RNA)
where:
Base-Base interactions energy: -333.702
where: short stacking energy: -130.050
Base-Backbone interact. energy: -0.681
local terms energy: -142.827890
where:
bonds (distance) C4'-P energy: -25.984
bonds (distance) P-C4' energy: -33.998
flat angles C4'-P-C4' energy: -27.589
flat angles P-C4'-P energy: -15.117
tors. eta vs tors. theta energy: -40.141
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -463.442437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.442437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.610418 (E_RNA)
where:
Base-Base interactions energy: -333.747
where: short stacking energy: -126.465
Base-Backbone interact. energy: -0.344
local terms energy: -130.519430
where:
bonds (distance) C4'-P energy: -24.477
bonds (distance) P-C4' energy: -31.802
flat angles C4'-P-C4' energy: -29.943
flat angles P-C4'-P energy: -8.480
tors. eta vs tors. theta energy: -35.817
Dist. restrs. and SS energy: 1.168 (S_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: -426.669227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.669227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.343495 (E_RNA)
where:
Base-Base interactions energy: -292.391
where: short stacking energy: -116.497
Base-Backbone interact. energy: -0.397
local terms energy: -134.555537
where:
bonds (distance) C4'-P energy: -34.566
bonds (distance) P-C4' energy: -22.728
flat angles C4'-P-C4' energy: -32.373
flat angles P-C4'-P energy: -19.666
tors. eta vs tors. theta energy: -25.222
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -415.691349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.691349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.241284 (E_RNA)
where:
Base-Base interactions energy: -299.778
where: short stacking energy: -112.977
Base-Backbone interact. energy: -0.290
local terms energy: -116.173408
where:
bonds (distance) C4'-P energy: -18.936
bonds (distance) P-C4' energy: -28.551
flat angles C4'-P-C4' energy: -26.057
flat angles P-C4'-P energy: -10.043
tors. eta vs tors. theta energy: -32.586
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: 1, replica: 8
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -548.829949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.829949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.618377 (E_RNA)
where:
Base-Base interactions energy: -365.083
where: short stacking energy: -149.165
Base-Backbone interact. energy: -0.682
local terms energy: -183.853864
where:
bonds (distance) C4'-P energy: -37.729
bonds (distance) P-C4' energy: -37.603
flat angles C4'-P-C4' energy: -35.319
flat angles P-C4'-P energy: -30.944
tors. eta vs tors. theta energy: -42.258
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: 2, replica: 7
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -514.187550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.187550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.512143 (E_RNA)
where:
Base-Base interactions energy: -369.573
where: short stacking energy: -139.820
Base-Backbone interact. energy: -0.516
local terms energy: -144.422723
where:
bonds (distance) C4'-P energy: -35.886
bonds (distance) P-C4' energy: -23.274
flat angles C4'-P-C4' energy: -33.358
flat angles P-C4'-P energy: -16.754
tors. eta vs tors. theta energy: -35.151
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: 1
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -518.122677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.122677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.667285 (E_RNA)
where:
Base-Base interactions energy: -366.965
where: short stacking energy: -150.174
Base-Backbone interact. energy: 5.242
local terms energy: -156.943921
where:
bonds (distance) C4'-P energy: -32.955
bonds (distance) P-C4' energy: -31.949
flat angles C4'-P-C4' energy: -32.967
flat angles P-C4'-P energy: -21.996
tors. eta vs tors. theta energy: -37.077
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: 4, replica: 9
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -509.261891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.261891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.998311 (E_RNA)
where:
Base-Base interactions energy: -352.092
where: short stacking energy: -147.206
Base-Backbone interact. energy: -0.591
local terms energy: -157.315043
where:
bonds (distance) C4'-P energy: -28.717
bonds (distance) P-C4' energy: -37.759
flat angles C4'-P-C4' energy: -35.348
flat angles P-C4'-P energy: -13.131
tors. eta vs tors. theta energy: -42.361
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: 5, replica: 10
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -495.230584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.230584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.771188 (E_RNA)
where:
Base-Base interactions energy: -340.256
where: short stacking energy: -142.368
Base-Backbone interact. energy: 2.762
local terms energy: -158.276994
where:
bonds (distance) C4'-P energy: -29.488
bonds (distance) P-C4' energy: -35.766
flat angles C4'-P-C4' energy: -31.199
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -41.131
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -477.804059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.804059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.967487 (E_RNA)
where:
Base-Base interactions energy: -343.021
where: short stacking energy: -135.074
Base-Backbone interact. energy: -0.248
local terms energy: -134.698637
where:
bonds (distance) C4'-P energy: -28.291
bonds (distance) P-C4' energy: -29.883
flat angles C4'-P-C4' energy: -29.994
flat angles P-C4'-P energy: -14.794
tors. eta vs tors. theta energy: -31.737
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -472.054467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.054467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.239535 (E_RNA)
where:
Base-Base interactions energy: -329.013
where: short stacking energy: -129.914
Base-Backbone interact. energy: 0.177
local terms energy: -143.403098
where:
bonds (distance) C4'-P energy: -29.889
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -32.750
flat angles P-C4'-P energy: -18.480
tors. eta vs tors. theta energy: -34.870
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -460.069016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.069016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.726413 (E_RNA)
where:
Base-Base interactions energy: -325.073
where: short stacking energy: -124.866
Base-Backbone interact. energy: -0.456
local terms energy: -135.196557
where:
bonds (distance) C4'-P energy: -27.769
bonds (distance) P-C4' energy: -31.281
flat angles C4'-P-C4' energy: -29.960
flat angles P-C4'-P energy: -14.085
tors. eta vs tors. theta energy: -32.101
Dist. restrs. and SS energy: 0.657 (S_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: -454.490249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.490249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.739512 (E_RNA)
where:
Base-Base interactions energy: -326.241
where: short stacking energy: -125.002
Base-Backbone interact. energy: 1.083
local terms energy: -129.581456
where:
bonds (distance) C4'-P energy: -30.175
bonds (distance) P-C4' energy: -28.825
flat angles C4'-P-C4' energy: -30.010
flat angles P-C4'-P energy: -6.860
tors. eta vs tors. theta energy: -33.712
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -392.827552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.827552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.457535 (E_RNA)
where:
Base-Base interactions energy: -290.956
where: short stacking energy: -108.417
Base-Backbone interact. energy: 1.729
local terms energy: -105.230259
where:
bonds (distance) C4'-P energy: -14.812
bonds (distance) P-C4' energy: -11.242
flat angles C4'-P-C4' energy: -31.780
flat angles P-C4'-P energy: -15.616
tors. eta vs tors. theta energy: -31.780
Dist. restrs. and SS energy: 1.630 (S_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: 194
Temperature: 0.900000
Total energy: -534.134574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.134574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.238834 (E_RNA)
where:
Base-Base interactions energy: -367.759
where: short stacking energy: -156.715
Base-Backbone interact. energy: 0.674
local terms energy: -167.153958
where:
bonds (distance) C4'-P energy: -30.942
bonds (distance) P-C4' energy: -33.478
flat angles C4'-P-C4' energy: -36.524
flat angles P-C4'-P energy: -26.984
tors. eta vs tors. theta energy: -39.226
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: 2, replica: 7
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -525.776793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.776793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.316893 (E_RNA)
where:
Base-Base interactions energy: -362.141
where: short stacking energy: -135.437
Base-Backbone interact. energy: -0.977
local terms energy: -164.199549
where:
bonds (distance) C4'-P energy: -27.260
bonds (distance) P-C4' energy: -35.924
flat angles C4'-P-C4' energy: -32.630
flat angles P-C4'-P energy: -24.490
tors. eta vs tors. theta energy: -43.896
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -533.934711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.934711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.719682 (E_RNA)
where:
Base-Base interactions energy: -372.545
where: short stacking energy: -147.950
Base-Backbone interact. energy: -0.691
local terms energy: -161.483228
where:
bonds (distance) C4'-P energy: -30.844
bonds (distance) P-C4' energy: -30.135
flat angles C4'-P-C4' energy: -35.884
flat angles P-C4'-P energy: -24.873
tors. eta vs tors. theta energy: -39.747
Dist. restrs. and SS energy: 0.785 (S_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: 194
Temperature: 1.050000
Total energy: -502.409629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.409629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.012505 (E_RNA)
where:
Base-Base interactions energy: -343.908
where: short stacking energy: -153.152
Base-Backbone interact. energy: -1.734
local terms energy: -157.371235
where:
bonds (distance) C4'-P energy: -28.701
bonds (distance) P-C4' energy: -29.581
flat angles C4'-P-C4' energy: -38.202
flat angles P-C4'-P energy: -24.015
tors. eta vs tors. theta energy: -36.871
Dist. restrs. and SS energy: 0.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -484.682312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.682312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.341903 (E_RNA)
where:
Base-Base interactions energy: -339.086
where: short stacking energy: -141.212
Base-Backbone interact. energy: -0.112
local terms energy: -146.143475
where:
bonds (distance) C4'-P energy: -33.343
bonds (distance) P-C4' energy: -21.772
flat angles C4'-P-C4' energy: -34.397
flat angles P-C4'-P energy: -17.822
tors. eta vs tors. theta energy: -38.808
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: 6, replica: 10
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -480.843101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.843101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.109054 (E_RNA)
where:
Base-Base interactions energy: -336.237
where: short stacking energy: -130.135
Base-Backbone interact. energy: 0.752
local terms energy: -145.624592
where:
bonds (distance) C4'-P energy: -27.970
bonds (distance) P-C4' energy: -22.315
flat angles C4'-P-C4' energy: -36.477
flat angles P-C4'-P energy: -24.889
tors. eta vs tors. theta energy: -33.974
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: 4
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -464.375999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.375999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.530500 (E_RNA)
where:
Base-Base interactions energy: -329.825
where: short stacking energy: -128.478
Base-Backbone interact. energy: -0.514
local terms energy: -134.191139
where:
bonds (distance) C4'-P energy: -25.923
bonds (distance) P-C4' energy: -30.864
flat angles C4'-P-C4' energy: -26.478
flat angles P-C4'-P energy: -20.750
tors. eta vs tors. theta energy: -30.176
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -467.904018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.904018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.104257 (E_RNA)
where:
Base-Base interactions energy: -329.781
where: short stacking energy: -125.618
Base-Backbone interact. energy: -1.932
local terms energy: -136.391057
where:
bonds (distance) C4'-P energy: -33.507
bonds (distance) P-C4' energy: -23.582
flat angles C4'-P-C4' energy: -32.711
flat angles P-C4'-P energy: -12.375
tors. eta vs tors. theta energy: -34.216
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: 9, replica: 5
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -434.550272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.550272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.110562 (E_RNA)
where:
Base-Base interactions energy: -320.580
where: short stacking energy: -119.888
Base-Backbone interact. energy: 6.077
local terms energy: -120.607483
where:
bonds (distance) C4'-P energy: -26.358
bonds (distance) P-C4' energy: -23.023
flat angles C4'-P-C4' energy: -26.909
flat angles P-C4'-P energy: -16.702
tors. eta vs tors. theta energy: -27.616
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: 2
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -413.908384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.908384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.626453 (E_RNA)
where:
Base-Base interactions energy: -300.661
where: short stacking energy: -102.795
Base-Backbone interact. energy: -1.328
local terms energy: -112.637363
where:
bonds (distance) C4'-P energy: -24.390
bonds (distance) P-C4' energy: -22.472
flat angles C4'-P-C4' energy: -27.010
flat angles P-C4'-P energy: -14.594
tors. eta vs tors. theta energy: -24.171
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: 1, replica: 8
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -540.968009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.968009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.440767 (E_RNA)
where:
Base-Base interactions energy: -372.702
where: short stacking energy: -153.156
Base-Backbone interact. energy: -0.286
local terms energy: -168.452945
where:
bonds (distance) C4'-P energy: -34.998
bonds (distance) P-C4' energy: -30.014
flat angles C4'-P-C4' energy: -38.850
flat angles P-C4'-P energy: -23.123
tors. eta vs tors. theta energy: -41.467
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -543.963588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.963588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.664792 (E_RNA)
where:
Base-Base interactions energy: -376.110
where: short stacking energy: -149.441
Base-Backbone interact. energy: -2.135
local terms energy: -166.419629
where:
bonds (distance) C4'-P energy: -31.963
bonds (distance) P-C4' energy: -31.117
flat angles C4'-P-C4' energy: -34.815
flat angles P-C4'-P energy: -25.194
tors. eta vs tors. theta energy: -43.332
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: 3, replica: 7
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -517.817501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.817501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.643628 (E_RNA)
where:
Base-Base interactions energy: -378.870
where: short stacking energy: -139.656
Base-Backbone interact. energy: 3.428
local terms energy: -143.201208
where:
bonds (distance) C4'-P energy: -31.073
bonds (distance) P-C4' energy: -28.081
flat angles C4'-P-C4' energy: -35.404
flat angles P-C4'-P energy: -13.839
tors. eta vs tors. theta energy: -34.804
Dist. restrs. and SS energy: 0.826 (S_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: 195
Temperature: 1.050000
Total energy: -503.239462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.239462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.315292 (E_RNA)
where:
Base-Base interactions energy: -349.052
where: short stacking energy: -136.728
Base-Backbone interact. energy: -0.059
local terms energy: -154.203948
where:
bonds (distance) C4'-P energy: -29.044
bonds (distance) P-C4' energy: -30.952
flat angles C4'-P-C4' energy: -32.493
flat angles P-C4'-P energy: -22.918
tors. eta vs tors. theta energy: -38.798
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: 9
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -497.534248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.534248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.209586 (E_RNA)
where:
Base-Base interactions energy: -338.017
where: short stacking energy: -124.621
Base-Backbone interact. energy: 0.126
local terms energy: -160.318681
where:
bonds (distance) C4'-P energy: -28.338
bonds (distance) P-C4' energy: -34.585
flat angles C4'-P-C4' energy: -35.079
flat angles P-C4'-P energy: -22.745
tors. eta vs tors. theta energy: -39.571
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: 6, replica: 4
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -461.007527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.007527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.135664 (E_RNA)
where:
Base-Base interactions energy: -329.162
where: short stacking energy: -134.186
Base-Backbone interact. energy: -0.616
local terms energy: -131.357845
where:
bonds (distance) C4'-P energy: -19.139
bonds (distance) P-C4' energy: -33.010
flat angles C4'-P-C4' energy: -33.009
flat angles P-C4'-P energy: -13.797
tors. eta vs tors. theta energy: -32.403
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: 10
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -469.873047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.873047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.916736 (E_RNA)
where:
Base-Base interactions energy: -324.055
where: short stacking energy: -134.702
Base-Backbone interact. energy: -0.988
local terms energy: -144.873460
where:
bonds (distance) C4'-P energy: -29.924
bonds (distance) P-C4' energy: -32.932
flat angles C4'-P-C4' energy: -27.924
flat angles P-C4'-P energy: -22.512
tors. eta vs tors. theta energy: -31.581
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: 8, replica: 6
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -449.830424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.830424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.248154 (E_RNA)
where:
Base-Base interactions energy: -331.748
where: short stacking energy: -135.369
Base-Backbone interact. energy: 0.558
local terms energy: -119.057552
where:
bonds (distance) C4'-P energy: -24.149
bonds (distance) P-C4' energy: -20.403
flat angles C4'-P-C4' energy: -27.702
flat angles P-C4'-P energy: -9.090
tors. eta vs tors. theta energy: -37.713
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: 9, replica: 5
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -431.426693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.426693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.350966 (E_RNA)
where:
Base-Base interactions energy: -304.492
where: short stacking energy: -120.924
Base-Backbone interact. energy: -0.377
local terms energy: -127.481377
where:
bonds (distance) C4'-P energy: -25.145
bonds (distance) P-C4' energy: -22.663
flat angles C4'-P-C4' energy: -33.375
flat angles P-C4'-P energy: -16.590
tors. eta vs tors. theta energy: -29.708
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: 2
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -416.099667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.099667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.751667 (E_RNA)
where:
Base-Base interactions energy: -288.352
where: short stacking energy: -113.683
Base-Backbone interact. energy: -0.340
local terms energy: -128.060195
where:
bonds (distance) C4'-P energy: -26.324
bonds (distance) P-C4' energy: -26.017
flat angles C4'-P-C4' energy: -22.440
flat angles P-C4'-P energy: -19.898
tors. eta vs tors. theta energy: -33.381
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -562.010201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.010201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.342199 (E_RNA)
where:
Base-Base interactions energy: -394.579
where: short stacking energy: -164.296
Base-Backbone interact. energy: 2.189
local terms energy: -169.952679
where:
bonds (distance) C4'-P energy: -32.936
bonds (distance) P-C4' energy: -37.386
flat angles C4'-P-C4' energy: -34.535
flat angles P-C4'-P energy: -21.546
tors. eta vs tors. theta energy: -43.549
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: 8
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -521.689954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.689954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.874658 (E_RNA)
where:
Base-Base interactions energy: -350.879
where: short stacking energy: -157.950
Base-Backbone interact. energy: -0.120
local terms energy: -170.875610
where:
bonds (distance) C4'-P energy: -29.160
bonds (distance) P-C4' energy: -37.047
flat angles C4'-P-C4' energy: -36.150
flat angles P-C4'-P energy: -24.884
tors. eta vs tors. theta energy: -43.635
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -540.023113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.023113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.309011 (E_RNA)
where:
Base-Base interactions energy: -375.943
where: short stacking energy: -150.498
Base-Backbone interact. energy: -0.550
local terms energy: -163.816170
where:
bonds (distance) C4'-P energy: -35.801
bonds (distance) P-C4' energy: -29.425
flat angles C4'-P-C4' energy: -37.379
flat angles P-C4'-P energy: -19.540
tors. eta vs tors. theta energy: -41.670
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: 4, replica: 3
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -505.709569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.709569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.834984 (E_RNA)
where:
Base-Base interactions energy: -358.030
where: short stacking energy: -144.410
Base-Backbone interact. energy: 0.878
local terms energy: -148.683627
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -29.737
flat angles C4'-P-C4' energy: -38.688
flat angles P-C4'-P energy: -17.635
tors. eta vs tors. theta energy: -35.649
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: 9
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -500.688408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.688408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.904250 (E_RNA)
where:
Base-Base interactions energy: -344.159
where: short stacking energy: -139.059
Base-Backbone interact. energy: 0.264
local terms energy: -157.009019
where:
bonds (distance) C4'-P energy: -23.915
bonds (distance) P-C4' energy: -35.400
flat angles C4'-P-C4' energy: -30.491
flat angles P-C4'-P energy: -29.021
tors. eta vs tors. theta energy: -38.183
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: 4
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -485.126931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.126931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.975868 (E_RNA)
where:
Base-Base interactions energy: -341.058
where: short stacking energy: -144.552
Base-Backbone interact. energy: 1.689
local terms energy: -147.607026
where:
bonds (distance) C4'-P energy: -30.621
bonds (distance) P-C4' energy: -33.551
flat angles C4'-P-C4' energy: -29.831
flat angles P-C4'-P energy: -15.730
tors. eta vs tors. theta energy: -37.874
Dist. restrs. and SS energy: 1.849 (S_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: 196
Temperature: 1.200000
Total energy: -460.527622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.527622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.184569 (E_RNA)
where:
Base-Base interactions energy: -322.239
where: short stacking energy: -129.668
Base-Backbone interact. energy: -1.135
local terms energy: -137.810541
where:
bonds (distance) C4'-P energy: -22.956
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -30.885
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -31.142
Dist. restrs. and SS energy: 0.657 (S_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: 196
Temperature: 1.250000
Total energy: -453.644207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.644207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.460161 (E_RNA)
where:
Base-Base interactions energy: -320.009
where: short stacking energy: -129.146
Base-Backbone interact. energy: 2.584
local terms energy: -137.035320
where:
bonds (distance) C4'-P energy: -18.167
bonds (distance) P-C4' energy: -27.315
flat angles C4'-P-C4' energy: -34.470
flat angles P-C4'-P energy: -21.717
tors. eta vs tors. theta energy: -35.366
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: 5
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -421.530404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.530404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.753017 (E_RNA)
where:
Base-Base interactions energy: -287.094
where: short stacking energy: -109.567
Base-Backbone interact. energy: -0.493
local terms energy: -134.166045
where:
bonds (distance) C4'-P energy: -31.957
bonds (distance) P-C4' energy: -28.242
flat angles C4'-P-C4' energy: -26.665
flat angles P-C4'-P energy: -22.850
tors. eta vs tors. theta energy: -24.452
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -412.615646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.615646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.779844 (E_RNA)
where:
Base-Base interactions energy: -295.412
where: short stacking energy: -111.374
Base-Backbone interact. energy: -0.007
local terms energy: -117.360530
where:
bonds (distance) C4'-P energy: -20.491
bonds (distance) P-C4' energy: -20.667
flat angles C4'-P-C4' energy: -28.426
flat angles P-C4'-P energy: -19.950
tors. eta vs tors. theta energy: -27.827
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -548.242800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.242800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.011699 (E_RNA)
where:
Base-Base interactions energy: -378.710
where: short stacking energy: -136.860
Base-Backbone interact. energy: -0.527
local terms energy: -169.774542
where:
bonds (distance) C4'-P energy: -33.645
bonds (distance) P-C4' energy: -39.797
flat angles C4'-P-C4' energy: -36.914
flat angles P-C4'-P energy: -17.865
tors. eta vs tors. theta energy: -41.554
Dist. restrs. and SS energy: 0.769 (S_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: -531.313860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.313860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.801259 (E_RNA)
where:
Base-Base interactions energy: -365.797
where: short stacking energy: -152.832
Base-Backbone interact. energy: 2.700
local terms energy: -168.704630
where:
bonds (distance) C4'-P energy: -33.244
bonds (distance) P-C4' energy: -34.205
flat angles C4'-P-C4' energy: -39.720
flat angles P-C4'-P energy: -16.923
tors. eta vs tors. theta energy: -44.612
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: 3, replica: 8
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -524.211086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.211086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.246678 (E_RNA)
where:
Base-Base interactions energy: -369.427
where: short stacking energy: -145.666
Base-Backbone interact. energy: -1.402
local terms energy: -153.417763
where:
bonds (distance) C4'-P energy: -30.080
bonds (distance) P-C4' energy: -27.815
flat angles C4'-P-C4' energy: -33.458
flat angles P-C4'-P energy: -20.109
tors. eta vs tors. theta energy: -41.955
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -523.316583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.316583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.083397 (E_RNA)
where:
Base-Base interactions energy: -360.633
where: short stacking energy: -148.103
Base-Backbone interact. energy: -0.984
local terms energy: -162.466628
where:
bonds (distance) C4'-P energy: -29.271
bonds (distance) P-C4' energy: -30.897
flat angles C4'-P-C4' energy: -35.448
flat angles P-C4'-P energy: -22.380
tors. eta vs tors. theta energy: -44.471
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: 5, replica: 3
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -506.543393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.543393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.728224 (E_RNA)
where:
Base-Base interactions energy: -348.698
where: short stacking energy: -144.043
Base-Backbone interact. energy: -0.545
local terms energy: -157.485512
where:
bonds (distance) C4'-P energy: -33.090
bonds (distance) P-C4' energy: -23.170
flat angles C4'-P-C4' energy: -35.480
flat angles P-C4'-P energy: -20.841
tors. eta vs tors. theta energy: -44.904
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -481.667840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.667840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.955842 (E_RNA)
where:
Base-Base interactions energy: -338.589
where: short stacking energy: -130.516
Base-Backbone interact. energy: -0.300
local terms energy: -143.067149
where:
bonds (distance) C4'-P energy: -23.410
bonds (distance) P-C4' energy: -28.225
flat angles C4'-P-C4' energy: -36.304
flat angles P-C4'-P energy: -19.461
tors. eta vs tors. theta energy: -35.668
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: 7, replica: 6
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -447.240738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.240738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.282883 (E_RNA)
where:
Base-Base interactions energy: -323.579
where: short stacking energy: -134.229
Base-Backbone interact. energy: -0.721
local terms energy: -123.982529
where:
bonds (distance) C4'-P energy: -31.601
bonds (distance) P-C4' energy: -30.079
flat angles C4'-P-C4' energy: -29.441
flat angles P-C4'-P energy: -6.797
tors. eta vs tors. theta energy: -26.064
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: 8, replica: 5
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -428.921334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.921334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.169309 (E_RNA)
where:
Base-Base interactions energy: -298.652
where: short stacking energy: -113.733
Base-Backbone interact. energy: 3.602
local terms energy: -135.118824
where:
bonds (distance) C4'-P energy: -28.870
bonds (distance) P-C4' energy: -32.260
flat angles C4'-P-C4' energy: -29.211
flat angles P-C4'-P energy: -17.943
tors. eta vs tors. theta energy: -26.835
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -450.274165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.274165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.510007 (E_RNA)
where:
Base-Base interactions energy: -327.353
where: short stacking energy: -123.526
Base-Backbone interact. energy: 0.840
local terms energy: -123.996942
where:
bonds (distance) C4'-P energy: -26.415
bonds (distance) P-C4' energy: -21.975
flat angles C4'-P-C4' energy: -25.018
flat angles P-C4'-P energy: -17.788
tors. eta vs tors. theta energy: -32.801
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: 2
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -416.440001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.440001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.075034 (E_RNA)
where:
Base-Base interactions energy: -293.009
where: short stacking energy: -109.336
Base-Backbone interact. energy: -0.221
local terms energy: -125.844355
where:
bonds (distance) C4'-P energy: -27.670
bonds (distance) P-C4' energy: -25.236
flat angles C4'-P-C4' energy: -36.412
flat angles P-C4'-P energy: -6.383
tors. eta vs tors. theta energy: -30.144
Dist. restrs. and SS energy: 2.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -541.591519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.591519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.988363 (E_RNA)
where:
Base-Base interactions energy: -383.062
where: short stacking energy: -148.105
Base-Backbone interact. energy: 0.649
local terms energy: -159.575310
where:
bonds (distance) C4'-P energy: -28.034
bonds (distance) P-C4' energy: -24.788
flat angles C4'-P-C4' energy: -38.379
flat angles P-C4'-P energy: -25.851
tors. eta vs tors. theta energy: -42.523
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: 2, replica: 1
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -548.728812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.728812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.120437 (E_RNA)
where:
Base-Base interactions energy: -377.768
where: short stacking energy: -153.073
Base-Backbone interact. energy: -0.491
local terms energy: -170.862006
where:
bonds (distance) C4'-P energy: -32.244
bonds (distance) P-C4' energy: -37.692
flat angles C4'-P-C4' energy: -33.428
flat angles P-C4'-P energy: -25.118
tors. eta vs tors. theta energy: -42.380
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: 3, replica: 8
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -512.242908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.242908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.296651 (E_RNA)
where:
Base-Base interactions energy: -356.740
where: short stacking energy: -148.670
Base-Backbone interact. energy: -0.426
local terms energy: -155.130648
where:
bonds (distance) C4'-P energy: -27.679
bonds (distance) P-C4' energy: -28.258
flat angles C4'-P-C4' energy: -32.098
flat angles P-C4'-P energy: -22.445
tors. eta vs tors. theta energy: -44.650
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -514.699341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.699341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.189677 (E_RNA)
where:
Base-Base interactions energy: -351.513
where: short stacking energy: -143.655
Base-Backbone interact. energy: 1.065
local terms energy: -164.741404
where:
bonds (distance) C4'-P energy: -31.430
bonds (distance) P-C4' energy: -35.888
flat angles C4'-P-C4' energy: -35.210
flat angles P-C4'-P energy: -21.636
tors. eta vs tors. theta energy: -40.578
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: 3
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -487.756853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.756853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.881718 (E_RNA)
where:
Base-Base interactions energy: -341.987
where: short stacking energy: -137.873
Base-Backbone interact. energy: 1.148
local terms energy: -147.042729
where:
bonds (distance) C4'-P energy: -28.832
bonds (distance) P-C4' energy: -30.663
flat angles C4'-P-C4' energy: -22.415
flat angles P-C4'-P energy: -24.185
tors. eta vs tors. theta energy: -40.948
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: 4
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -468.148177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.148177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.185501 (E_RNA)
where:
Base-Base interactions energy: -333.686
where: short stacking energy: -130.669
Base-Backbone interact. energy: 1.949
local terms energy: -138.448801
where:
bonds (distance) C4'-P energy: -26.901
bonds (distance) P-C4' energy: -28.524
flat angles C4'-P-C4' energy: -29.317
flat angles P-C4'-P energy: -18.273
tors. eta vs tors. theta energy: -35.434
Dist. restrs. and SS energy: 2.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -474.606823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.606823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.820307 (E_RNA)
where:
Base-Base interactions energy: -340.160
where: short stacking energy: -136.557
Base-Backbone interact. energy: -1.192
local terms energy: -133.467920
where:
bonds (distance) C4'-P energy: -26.290
bonds (distance) P-C4' energy: -29.283
flat angles C4'-P-C4' energy: -24.853
flat angles P-C4'-P energy: -17.308
tors. eta vs tors. theta energy: -35.734
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: 6
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -453.583808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.583808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.942275 (E_RNA)
where:
Base-Base interactions energy: -323.257
where: short stacking energy: -120.192
Base-Backbone interact. energy: -0.752
local terms energy: -129.933156
where:
bonds (distance) C4'-P energy: -24.442
bonds (distance) P-C4' energy: -27.523
flat angles C4'-P-C4' energy: -26.462
flat angles P-C4'-P energy: -22.467
tors. eta vs tors. theta energy: -29.039
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -453.188092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.188092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.456335 (E_RNA)
where:
Base-Base interactions energy: -310.381
where: short stacking energy: -120.944
Base-Backbone interact. energy: -0.253
local terms energy: -143.822225
where:
bonds (distance) C4'-P energy: -24.836
bonds (distance) P-C4' energy: -32.736
flat angles C4'-P-C4' energy: -33.443
flat angles P-C4'-P energy: -21.326
tors. eta vs tors. theta energy: -31.481
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: 10, replica: 2
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -426.108867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.108867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.265604 (E_RNA)
where:
Base-Base interactions energy: -301.603
where: short stacking energy: -119.396
Base-Backbone interact. energy: 2.193
local terms energy: -128.855336
where:
bonds (distance) C4'-P energy: -13.292
bonds (distance) P-C4' energy: -23.785
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -38.358
Dist. restrs. and SS energy: 2.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -541.448314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.448314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.942285 (E_RNA)
where:
Base-Base interactions energy: -377.693
where: short stacking energy: -150.202
Base-Backbone interact. energy: -1.009
local terms energy: -163.239846
where:
bonds (distance) C4'-P energy: -32.129
bonds (distance) P-C4' energy: -29.414
flat angles C4'-P-C4' energy: -34.082
flat angles P-C4'-P energy: -24.537
tors. eta vs tors. theta energy: -43.077
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: 2, replica: 1
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -539.083689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.083689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.606946 (E_RNA)
where:
Base-Base interactions energy: -378.603
where: short stacking energy: -157.229
Base-Backbone interact. energy: -0.419
local terms energy: -160.585491
where:
bonds (distance) C4'-P energy: -30.060
bonds (distance) P-C4' energy: -33.923
flat angles C4'-P-C4' energy: -30.759
flat angles P-C4'-P energy: -23.574
tors. eta vs tors. theta energy: -42.270
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: 3, replica: 8
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -525.846312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.846312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.146291 (E_RNA)
where:
Base-Base interactions energy: -368.574
where: short stacking energy: -155.509
Base-Backbone interact. energy: -1.154
local terms energy: -156.417740
where:
bonds (distance) C4'-P energy: -35.726
bonds (distance) P-C4' energy: -25.018
flat angles C4'-P-C4' energy: -36.316
flat angles P-C4'-P energy: -18.816
tors. eta vs tors. theta energy: -40.542
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: 3
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -508.306735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.306735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.526137 (E_RNA)
where:
Base-Base interactions energy: -352.474
where: short stacking energy: -136.000
Base-Backbone interact. energy: -0.452
local terms energy: -155.599773
where:
bonds (distance) C4'-P energy: -29.356
bonds (distance) P-C4' energy: -31.723
flat angles C4'-P-C4' energy: -32.855
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -37.791
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: 5, replica: 9
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -507.149699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.149699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.616980 (E_RNA)
where:
Base-Base interactions energy: -353.803
where: short stacking energy: -139.420
Base-Backbone interact. energy: -0.511
local terms energy: -153.302294
where:
bonds (distance) C4'-P energy: -24.585
bonds (distance) P-C4' energy: -35.871
flat angles C4'-P-C4' energy: -30.955
flat angles P-C4'-P energy: -18.141
tors. eta vs tors. theta energy: -43.750
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: 6, replica: 4
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -476.958518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.958518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.107382 (E_RNA)
where:
Base-Base interactions energy: -324.315
where: short stacking energy: -133.707
Base-Backbone interact. energy: -0.575
local terms energy: -152.217755
where:
bonds (distance) C4'-P energy: -34.009
bonds (distance) P-C4' energy: -31.261
flat angles C4'-P-C4' energy: -31.916
flat angles P-C4'-P energy: -22.744
tors. eta vs tors. theta energy: -32.287
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: 5
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -456.955463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.955463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.269398 (E_RNA)
where:
Base-Base interactions energy: -319.956
where: short stacking energy: -117.332
Base-Backbone interact. energy: 0.127
local terms energy: -137.439682
where:
bonds (distance) C4'-P energy: -25.000
bonds (distance) P-C4' energy: -27.203
flat angles C4'-P-C4' energy: -31.367
flat angles P-C4'-P energy: -18.342
tors. eta vs tors. theta energy: -35.528
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: 10
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -459.377131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.377131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.336783 (E_RNA)
where:
Base-Base interactions energy: -321.008
where: short stacking energy: -116.264
Base-Backbone interact. energy: -0.743
local terms energy: -141.584937
where:
bonds (distance) C4'-P energy: -21.643
bonds (distance) P-C4' energy: -32.112
flat angles C4'-P-C4' energy: -34.035
flat angles P-C4'-P energy: -15.771
tors. eta vs tors. theta energy: -38.024
Dist. restrs. and SS energy: 3.960 (S_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: 199
Temperature: 1.300000
Total energy: -439.458407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.458407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.712767 (E_RNA)
where:
Base-Base interactions energy: -326.781
where: short stacking energy: -116.858
Base-Backbone interact. energy: -2.070
local terms energy: -110.861575
where:
bonds (distance) C4'-P energy: -21.526
bonds (distance) P-C4' energy: -20.570
flat angles C4'-P-C4' energy: -22.088
flat angles P-C4'-P energy: -14.627
tors. eta vs tors. theta energy: -32.050
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -430.883553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.883553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.576707 (E_RNA)
where:
Base-Base interactions energy: -317.322
where: short stacking energy: -116.350
Base-Backbone interact. energy: -0.026
local terms energy: -114.228878
where:
bonds (distance) C4'-P energy: -20.131
bonds (distance) P-C4' energy: -28.407
flat angles C4'-P-C4' energy: -22.904
flat angles P-C4'-P energy: -14.147
tors. eta vs tors. theta energy: -28.639
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -543.208960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.208960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.813360 (E_RNA)
where:
Base-Base interactions energy: -380.447
where: short stacking energy: -156.710
Base-Backbone interact. energy: -0.223
local terms energy: -163.143086
where:
bonds (distance) C4'-P energy: -30.071
bonds (distance) P-C4' energy: -33.774
flat angles C4'-P-C4' energy: -35.815
flat angles P-C4'-P energy: -19.320
tors. eta vs tors. theta energy: -44.163
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: 2, replica: 7
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -535.909825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.909825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.504499 (E_RNA)
where:
Base-Base interactions energy: -363.055
where: short stacking energy: -141.828
Base-Backbone interact. energy: -1.369
local terms energy: -172.080846
where:
bonds (distance) C4'-P energy: -34.381
bonds (distance) P-C4' energy: -36.590
flat angles C4'-P-C4' energy: -37.484
flat angles P-C4'-P energy: -23.122
tors. eta vs tors. theta energy: -40.504
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: 3, replica: 3
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -528.731114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.731114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.201207 (E_RNA)
where:
Base-Base interactions energy: -356.457
where: short stacking energy: -148.019
Base-Backbone interact. energy: -0.409
local terms energy: -172.334767
where:
bonds (distance) C4'-P energy: -32.320
bonds (distance) P-C4' energy: -38.229
flat angles C4'-P-C4' energy: -36.353
flat angles P-C4'-P energy: -24.884
tors. eta vs tors. theta energy: -40.548
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -519.218835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.218835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.779958 (E_RNA)
where:
Base-Base interactions energy: -349.759
where: short stacking energy: -145.320
Base-Backbone interact. energy: -0.479
local terms energy: -169.541725
where:
bonds (distance) C4'-P energy: -34.124
bonds (distance) P-C4' energy: -33.936
flat angles C4'-P-C4' energy: -38.188
flat angles P-C4'-P energy: -21.721
tors. eta vs tors. theta energy: -41.573
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: 9
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -479.406896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.406896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.803276 (E_RNA)
where:
Base-Base interactions energy: -321.707
where: short stacking energy: -127.792
Base-Backbone interact. energy: -1.058
local terms energy: -157.038436
where:
bonds (distance) C4'-P energy: -25.829
bonds (distance) P-C4' energy: -32.767
flat angles C4'-P-C4' energy: -38.899
flat angles P-C4'-P energy: -25.206
tors. eta vs tors. theta energy: -34.338
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: 4
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -471.216693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.216693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.852091 (E_RNA)
where:
Base-Base interactions energy: -331.434
where: short stacking energy: -134.952
Base-Backbone interact. energy: -0.419
local terms energy: -139.998858
where:
bonds (distance) C4'-P energy: -29.696
bonds (distance) P-C4' energy: -31.320
flat angles C4'-P-C4' energy: -29.287
flat angles P-C4'-P energy: -12.287
tors. eta vs tors. theta energy: -37.408
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: 5
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -469.301754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.301754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.652565 (E_RNA)
where:
Base-Base interactions energy: -332.298
where: short stacking energy: -134.730
Base-Backbone interact. energy: -0.161
local terms energy: -137.192854
where:
bonds (distance) C4'-P energy: -26.552
bonds (distance) P-C4' energy: -25.348
flat angles C4'-P-C4' energy: -28.678
flat angles P-C4'-P energy: -18.222
tors. eta vs tors. theta energy: -38.393
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: 10
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -440.088472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.088472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.622611 (E_RNA)
where:
Base-Base interactions energy: -328.333
where: short stacking energy: -121.931
Base-Backbone interact. energy: -0.771
local terms energy: -115.518612
where:
bonds (distance) C4'-P energy: -32.858
bonds (distance) P-C4' energy: -21.738
flat angles C4'-P-C4' energy: -22.114
flat angles P-C4'-P energy: -11.612
tors. eta vs tors. theta energy: -27.197
Dist. restrs. and SS energy: 4.534 (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: 2
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -433.795289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.795289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.509122 (E_RNA)
where:
Base-Base interactions energy: -297.519
where: short stacking energy: -114.530
Base-Backbone interact. energy: -0.864
local terms energy: -136.126697
where:
bonds (distance) C4'-P energy: -24.896
bonds (distance) P-C4' energy: -25.674
flat angles C4'-P-C4' energy: -32.375
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -31.973
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: 10, replica: 6
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -416.790228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.790228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.980009 (E_RNA)
where:
Base-Base interactions energy: -292.231
where: short stacking energy: -99.696
Base-Backbone interact. energy: 1.431
local terms energy: -126.180299
where:
bonds (distance) C4'-P energy: -20.926
bonds (distance) P-C4' energy: -30.286
flat angles C4'-P-C4' energy: -26.806
flat angles P-C4'-P energy: -18.056
tors. eta vs tors. theta energy: -30.107
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: 1
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -536.836427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.836427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.101793 (E_RNA)
where:
Base-Base interactions energy: -371.839
where: short stacking energy: -156.523
Base-Backbone interact. energy: 0.451
local terms energy: -165.713842
where:
bonds (distance) C4'-P energy: -27.208
bonds (distance) P-C4' energy: -32.440
flat angles C4'-P-C4' energy: -37.893
flat angles P-C4'-P energy: -23.608
tors. eta vs tors. theta energy: -44.565
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: 3
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -531.710754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.710754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.995533 (E_RNA)
where:
Base-Base interactions energy: -357.189
where: short stacking energy: -147.119
Base-Backbone interact. energy: -0.771
local terms energy: -174.035730
where:
bonds (distance) C4'-P energy: -33.550
bonds (distance) P-C4' energy: -35.791
flat angles C4'-P-C4' energy: -37.539
flat angles P-C4'-P energy: -23.255
tors. eta vs tors. theta energy: -43.901
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -520.049379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.049379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.265526 (E_RNA)
where:
Base-Base interactions energy: -358.254
where: short stacking energy: -138.752
Base-Backbone interact. energy: -0.663
local terms energy: -161.347964
where:
bonds (distance) C4'-P energy: -30.066
bonds (distance) P-C4' energy: -35.097
flat angles C4'-P-C4' energy: -32.838
flat angles P-C4'-P energy: -21.041
tors. eta vs tors. theta energy: -42.307
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: 9
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -500.788954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.788954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.105243 (E_RNA)
where:
Base-Base interactions energy: -348.455
where: short stacking energy: -130.935
Base-Backbone interact. energy: -1.221
local terms energy: -151.429906
where:
bonds (distance) C4'-P energy: -29.397
bonds (distance) P-C4' energy: -31.377
flat angles C4'-P-C4' energy: -34.052
flat angles P-C4'-P energy: -20.918
tors. eta vs tors. theta energy: -35.686
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: 5, replica: 8
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -500.918135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.918135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.003471 (E_RNA)
where:
Base-Base interactions energy: -351.918
where: short stacking energy: -142.217
Base-Backbone interact. energy: -1.184
local terms energy: -147.902210
where:
bonds (distance) C4'-P energy: -28.202
bonds (distance) P-C4' energy: -34.898
flat angles C4'-P-C4' energy: -32.585
flat angles P-C4'-P energy: -13.319
tors. eta vs tors. theta energy: -38.899
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: 5
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -479.496195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.496195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.100677 (E_RNA)
where:
Base-Base interactions energy: -339.338
where: short stacking energy: -136.699
Base-Backbone interact. energy: -1.495
local terms energy: -139.267290
where:
bonds (distance) C4'-P energy: -25.330
bonds (distance) P-C4' energy: -34.658
flat angles C4'-P-C4' energy: -26.090
flat angles P-C4'-P energy: -14.071
tors. eta vs tors. theta energy: -39.118
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: 7, replica: 4
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -452.273016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.273016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.560050 (E_RNA)
where:
Base-Base interactions energy: -324.651
where: short stacking energy: -124.313
Base-Backbone interact. energy: 0.359
local terms energy: -128.268041
where:
bonds (distance) C4'-P energy: -17.944
bonds (distance) P-C4' energy: -30.493
flat angles C4'-P-C4' energy: -29.595
flat angles P-C4'-P energy: -20.664
tors. eta vs tors. theta energy: -29.572
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -443.561919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.561919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.340229 (E_RNA)
where:
Base-Base interactions energy: -306.700
where: short stacking energy: -105.629
Base-Backbone interact. energy: -0.921
local terms energy: -136.719479
where:
bonds (distance) C4'-P energy: -28.295
bonds (distance) P-C4' energy: -26.362
flat angles C4'-P-C4' energy: -33.077
flat angles P-C4'-P energy: -20.970
tors. eta vs tors. theta energy: -28.016
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: 9, replica: 10
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -428.478875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.478875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.125615 (E_RNA)
where:
Base-Base interactions energy: -304.406
where: short stacking energy: -113.652
Base-Backbone interact. energy: -0.946
local terms energy: -123.773873
where:
bonds (distance) C4'-P energy: -28.731
bonds (distance) P-C4' energy: -21.631
flat angles C4'-P-C4' energy: -29.970
flat angles P-C4'-P energy: -20.808
tors. eta vs tors. theta energy: -22.634
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: 10, replica: 6
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -408.782014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.782014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.726668 (E_RNA)
where:
Base-Base interactions energy: -283.581
where: short stacking energy: -115.355
Base-Backbone interact. energy: -0.764
local terms energy: -126.381097
where:
bonds (distance) C4'-P energy: -30.887
bonds (distance) P-C4' energy: -27.149
flat angles C4'-P-C4' energy: -28.481
flat angles P-C4'-P energy: -15.587
tors. eta vs tors. theta energy: -24.277
Dist. restrs. and SS energy: 1.945 (S_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: 202
Temperature: 0.900000
Total energy: -526.902162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.902162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.159195 (E_RNA)
where:
Base-Base interactions energy: -362.948
where: short stacking energy: -151.633
Base-Backbone interact. energy: -0.500
local terms energy: -163.711288
where:
bonds (distance) C4'-P energy: -32.785
bonds (distance) P-C4' energy: -38.102
flat angles C4'-P-C4' energy: -29.760
flat angles P-C4'-P energy: -21.815
tors. eta vs tors. theta energy: -41.249
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -519.057611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.057611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.439851 (E_RNA)
where:
Base-Base interactions energy: -365.642
where: short stacking energy: -151.352
Base-Backbone interact. energy: -1.732
local terms energy: -152.065492
where:
bonds (distance) C4'-P energy: -32.651
bonds (distance) P-C4' energy: -25.104
flat angles C4'-P-C4' energy: -33.058
flat angles P-C4'-P energy: -19.256
tors. eta vs tors. theta energy: -41.997
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: 3, replica: 7
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -527.440824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.440824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.003801 (E_RNA)
where:
Base-Base interactions energy: -373.251
where: short stacking energy: -142.898
Base-Backbone interact. energy: -0.556
local terms energy: -154.196812
where:
bonds (distance) C4'-P energy: -31.331
bonds (distance) P-C4' energy: -31.164
flat angles C4'-P-C4' energy: -28.949
flat angles P-C4'-P energy: -22.230
tors. eta vs tors. theta energy: -40.522
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -505.145706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.145706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.732928 (E_RNA)
where:
Base-Base interactions energy: -345.352
where: short stacking energy: -140.207
Base-Backbone interact. energy: -0.560
local terms energy: -159.820683
where:
bonds (distance) C4'-P energy: -34.754
bonds (distance) P-C4' energy: -32.463
flat angles C4'-P-C4' energy: -35.943
flat angles P-C4'-P energy: -19.060
tors. eta vs tors. theta energy: -37.601
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -488.471832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.471832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.963423 (E_RNA)
where:
Base-Base interactions energy: -339.455
where: short stacking energy: -122.907
Base-Backbone interact. energy: -0.828
local terms energy: -148.680321
where:
bonds (distance) C4'-P energy: -33.876
bonds (distance) P-C4' energy: -27.793
flat angles C4'-P-C4' energy: -30.030
flat angles P-C4'-P energy: -19.648
tors. eta vs tors. theta energy: -37.333
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -474.758907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.758907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.311765 (E_RNA)
where:
Base-Base interactions energy: -337.966
where: short stacking energy: -128.985
Base-Backbone interact. energy: -0.681
local terms energy: -136.664665
where:
bonds (distance) C4'-P energy: -26.474
bonds (distance) P-C4' energy: -26.945
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -20.149
tors. eta vs tors. theta energy: -30.297
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: 202
Temperature: 1.200000
Total energy: -464.305947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.305947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.738286 (E_RNA)
where:
Base-Base interactions energy: -320.670
where: short stacking energy: -125.922
Base-Backbone interact. energy: -0.373
local terms energy: -143.695828
where:
bonds (distance) C4'-P energy: -23.552
bonds (distance) P-C4' energy: -29.975
flat angles C4'-P-C4' energy: -32.498
flat angles P-C4'-P energy: -24.553
tors. eta vs tors. theta energy: -33.118
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: 8, replica: 2
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -463.070330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.070330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.464304 (E_RNA)
where:
Base-Base interactions energy: -317.643
where: short stacking energy: -123.224
Base-Backbone interact. energy: -2.031
local terms energy: -143.790246
where:
bonds (distance) C4'-P energy: -29.907
bonds (distance) P-C4' energy: -33.226
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -16.886
tors. eta vs tors. theta energy: -32.678
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: 10
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -425.979433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.979433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.718675 (E_RNA)
where:
Base-Base interactions energy: -296.111
where: short stacking energy: -109.667
Base-Backbone interact. energy: -1.243
local terms energy: -129.364763
where:
bonds (distance) C4'-P energy: -24.472
bonds (distance) P-C4' energy: -30.313
flat angles C4'-P-C4' energy: -27.823
flat angles P-C4'-P energy: -16.406
tors. eta vs tors. theta energy: -30.352
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: 10, replica: 6
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -405.635645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.635645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.257332 (E_RNA)
where:
Base-Base interactions energy: -282.318
where: short stacking energy: -106.835
Base-Backbone interact. energy: -0.669
local terms energy: -123.271085
where:
bonds (distance) C4'-P energy: -25.837
bonds (distance) P-C4' energy: -32.365
flat angles C4'-P-C4' energy: -26.451
flat angles P-C4'-P energy: -17.148
tors. eta vs tors. theta energy: -21.470
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: 1, replica: 1
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -539.557671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.557671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.171895 (E_RNA)
where:
Base-Base interactions energy: -365.280
where: short stacking energy: -155.163
Base-Backbone interact. energy: -0.333
local terms energy: -174.558754
where:
bonds (distance) C4'-P energy: -33.458
bonds (distance) P-C4' energy: -36.799
flat angles C4'-P-C4' energy: -37.558
flat angles P-C4'-P energy: -22.385
tors. eta vs tors. theta energy: -44.359
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: 2, replica: 3
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -538.153619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.153619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.233752 (E_RNA)
where:
Base-Base interactions energy: -370.236
where: short stacking energy: -164.744
Base-Backbone interact. energy: -0.873
local terms energy: -167.124780
where:
bonds (distance) C4'-P energy: -34.258
bonds (distance) P-C4' energy: -34.409
flat angles C4'-P-C4' energy: -32.865
flat angles P-C4'-P energy: -21.442
tors. eta vs tors. theta energy: -44.151
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -512.721367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.721367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.975565 (E_RNA)
where:
Base-Base interactions energy: -366.271
where: short stacking energy: -139.395
Base-Backbone interact. energy: 0.549
local terms energy: -147.253930
where:
bonds (distance) C4'-P energy: -29.967
bonds (distance) P-C4' energy: -30.232
flat angles C4'-P-C4' energy: -27.252
flat angles P-C4'-P energy: -16.272
tors. eta vs tors. theta energy: -43.530
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: 203
Temperature: 1.050000
Total energy: -487.003543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.003543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.977867 (E_RNA)
where:
Base-Base interactions energy: -340.062
where: short stacking energy: -128.761
Base-Backbone interact. energy: 1.510
local terms energy: -149.426388
where:
bonds (distance) C4'-P energy: -34.522
bonds (distance) P-C4' energy: -29.463
flat angles C4'-P-C4' energy: -35.166
flat angles P-C4'-P energy: -14.260
tors. eta vs tors. theta energy: -36.017
Dist. restrs. and SS energy: 0.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -502.166372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.166372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.060831 (E_RNA)
where:
Base-Base interactions energy: -348.682
where: short stacking energy: -147.538
Base-Backbone interact. energy: -1.026
local terms energy: -153.352165
where:
bonds (distance) C4'-P energy: -27.540
bonds (distance) P-C4' energy: -31.651
flat angles C4'-P-C4' energy: -32.614
flat angles P-C4'-P energy: -18.998
tors. eta vs tors. theta energy: -42.549
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: 6, replica: 5
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -487.500337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.500337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.757113 (E_RNA)
where:
Base-Base interactions energy: -336.694
where: short stacking energy: -130.519
Base-Backbone interact. energy: -0.102
local terms energy: -150.961171
where:
bonds (distance) C4'-P energy: -30.075
bonds (distance) P-C4' energy: -27.326
flat angles C4'-P-C4' energy: -30.186
flat angles P-C4'-P energy: -21.715
tors. eta vs tors. theta energy: -41.658
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: 7, replica: 4
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -447.965998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.965998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.724798 (E_RNA)
where:
Base-Base interactions energy: -312.335
where: short stacking energy: -125.427
Base-Backbone interact. energy: -0.439
local terms energy: -135.951189
where:
bonds (distance) C4'-P energy: -24.524
bonds (distance) P-C4' energy: -34.136
flat angles C4'-P-C4' energy: -31.136
flat angles P-C4'-P energy: -18.223
tors. eta vs tors. theta energy: -27.931
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: 8, replica: 2
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -451.584942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.584942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.163303 (E_RNA)
where:
Base-Base interactions energy: -320.676
where: short stacking energy: -117.837
Base-Backbone interact. energy: -1.148
local terms energy: -130.338492
where:
bonds (distance) C4'-P energy: -23.145
bonds (distance) P-C4' energy: -27.582
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -16.907
tors. eta vs tors. theta energy: -29.634
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -441.005503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.005503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.414584 (E_RNA)
where:
Base-Base interactions energy: -305.855
where: short stacking energy: -110.387
Base-Backbone interact. energy: -0.965
local terms energy: -134.594863
where:
bonds (distance) C4'-P energy: -24.298
bonds (distance) P-C4' energy: -26.287
flat angles C4'-P-C4' energy: -31.192
flat angles P-C4'-P energy: -25.390
tors. eta vs tors. theta energy: -27.428
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: 6
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -407.867888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.867888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.337510 (E_RNA)
where:
Base-Base interactions energy: -282.744
where: short stacking energy: -111.742
Base-Backbone interact. energy: -0.355
local terms energy: -126.238759
where:
bonds (distance) C4'-P energy: -29.382
bonds (distance) P-C4' energy: -23.419
flat angles C4'-P-C4' energy: -30.942
flat angles P-C4'-P energy: -17.372
tors. eta vs tors. theta energy: -25.123
Dist. restrs. and SS energy: 1.470 (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: 3
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -541.843193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.843193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.113400 (E_RNA)
where:
Base-Base interactions energy: -372.677
where: short stacking energy: -151.915
Base-Backbone interact. energy: -1.607
local terms energy: -167.829270
where:
bonds (distance) C4'-P energy: -32.527
bonds (distance) P-C4' energy: -36.767
flat angles C4'-P-C4' energy: -34.176
flat angles P-C4'-P energy: -26.830
tors. eta vs tors. theta energy: -37.530
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: 2, replica: 1
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -540.473551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.473551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.879328 (E_RNA)
where:
Base-Base interactions energy: -359.473
where: short stacking energy: -150.316
Base-Backbone interact. energy: -0.934
local terms energy: -180.472926
where:
bonds (distance) C4'-P energy: -37.908
bonds (distance) P-C4' energy: -37.951
flat angles C4'-P-C4' energy: -35.291
flat angles P-C4'-P energy: -29.701
tors. eta vs tors. theta energy: -39.623
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -518.410277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.410277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.930396 (E_RNA)
where:
Base-Base interactions energy: -364.567
where: short stacking energy: -143.030
Base-Backbone interact. energy: -0.679
local terms energy: -153.684637
where:
bonds (distance) C4'-P energy: -30.722
bonds (distance) P-C4' energy: -31.715
flat angles C4'-P-C4' energy: -34.649
flat angles P-C4'-P energy: -18.628
tors. eta vs tors. theta energy: -37.971
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: 4, replica: 8
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -482.790496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.790496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.920797 (E_RNA)
where:
Base-Base interactions energy: -329.672
where: short stacking energy: -121.085
Base-Backbone interact. energy: -1.063
local terms energy: -152.185857
where:
bonds (distance) C4'-P energy: -30.337
bonds (distance) P-C4' energy: -33.606
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -19.849
tors. eta vs tors. theta energy: -36.256
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -502.241165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.241165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.090051 (E_RNA)
where:
Base-Base interactions energy: -353.100
where: short stacking energy: -142.057
Base-Backbone interact. energy: -0.208
local terms energy: -149.781335
where:
bonds (distance) C4'-P energy: -26.998
bonds (distance) P-C4' energy: -27.438
flat angles C4'-P-C4' energy: -34.609
flat angles P-C4'-P energy: -21.882
tors. eta vs tors. theta energy: -38.855
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -484.163748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.163748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.028362 (E_RNA)
where:
Base-Base interactions energy: -329.519
where: short stacking energy: -134.035
Base-Backbone interact. energy: -0.730
local terms energy: -154.778561
where:
bonds (distance) C4'-P energy: -25.214
bonds (distance) P-C4' energy: -31.377
flat angles C4'-P-C4' energy: -34.770
flat angles P-C4'-P energy: -25.093
tors. eta vs tors. theta energy: -38.324
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: 7, replica: 2
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -485.212543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.212543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.561500 (E_RNA)
where:
Base-Base interactions energy: -330.954
where: short stacking energy: -138.429
Base-Backbone interact. energy: -0.255
local terms energy: -154.351913
where:
bonds (distance) C4'-P energy: -35.489
bonds (distance) P-C4' energy: -21.847
flat angles C4'-P-C4' energy: -32.325
flat angles P-C4'-P energy: -19.221
tors. eta vs tors. theta energy: -45.471
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: 4
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -449.208593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.208593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.937176 (E_RNA)
where:
Base-Base interactions energy: -323.512
where: short stacking energy: -127.021
Base-Backbone interact. energy: -0.376
local terms energy: -126.048865
where:
bonds (distance) C4'-P energy: -24.945
bonds (distance) P-C4' energy: -20.213
flat angles C4'-P-C4' energy: -34.310
flat angles P-C4'-P energy: -14.034
tors. eta vs tors. theta energy: -32.547
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -457.402802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.402802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.191014 (E_RNA)
where:
Base-Base interactions energy: -331.363
where: short stacking energy: -123.903
Base-Backbone interact. energy: -0.532
local terms energy: -126.295944
where:
bonds (distance) C4'-P energy: -23.709
bonds (distance) P-C4' energy: -25.671
flat angles C4'-P-C4' energy: -27.243
flat angles P-C4'-P energy: -15.221
tors. eta vs tors. theta energy: -34.451
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: 6
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -395.747367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.747367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.588788 (E_RNA)
where:
Base-Base interactions energy: -292.036
where: short stacking energy: -111.797
Base-Backbone interact. energy: -0.237
local terms energy: -104.315819
where:
bonds (distance) C4'-P energy: -26.099
bonds (distance) P-C4' energy: -29.135
flat angles C4'-P-C4' energy: -22.991
flat angles P-C4'-P energy: -8.565
tors. eta vs tors. theta energy: -17.525
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: 1, replica: 3
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -536.571602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.571602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.771035 (E_RNA)
where:
Base-Base interactions energy: -367.916
where: short stacking energy: -161.389
Base-Backbone interact. energy: -0.327
local terms energy: -168.528690
where:
bonds (distance) C4'-P energy: -33.422
bonds (distance) P-C4' energy: -36.377
flat angles C4'-P-C4' energy: -37.184
flat angles P-C4'-P energy: -18.096
tors. eta vs tors. theta energy: -43.450
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: 2, replica: 1
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -528.220417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.220417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.897879 (E_RNA)
where:
Base-Base interactions energy: -370.550
where: short stacking energy: -141.565
Base-Backbone interact. energy: -0.293
local terms energy: -158.054952
where:
bonds (distance) C4'-P energy: -27.149
bonds (distance) P-C4' energy: -34.027
flat angles C4'-P-C4' energy: -35.844
flat angles P-C4'-P energy: -20.169
tors. eta vs tors. theta energy: -40.865
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: 3, replica: 7
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -524.193678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.193678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.610540 (E_RNA)
where:
Base-Base interactions energy: -366.960
where: short stacking energy: -137.367
Base-Backbone interact. energy: -0.816
local terms energy: -156.834605
where:
bonds (distance) C4'-P energy: -29.323
bonds (distance) P-C4' energy: -33.906
flat angles C4'-P-C4' energy: -33.668
flat angles P-C4'-P energy: -20.816
tors. eta vs tors. theta energy: -39.122
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: 4, replica: 9
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -511.857882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.857882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.158794 (E_RNA)
where:
Base-Base interactions energy: -354.854
where: short stacking energy: -144.316
Base-Backbone interact. energy: -0.263
local terms energy: -157.041765
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -34.234
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -21.561
tors. eta vs tors. theta energy: -45.753
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: 5, replica: 8
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -478.955221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.955221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.153699 (E_RNA)
where:
Base-Base interactions energy: -330.156
where: short stacking energy: -139.931
Base-Backbone interact. energy: 1.931
local terms energy: -150.928854
where:
bonds (distance) C4'-P energy: -34.235
bonds (distance) P-C4' energy: -28.526
flat angles C4'-P-C4' energy: -29.579
flat angles P-C4'-P energy: -24.293
tors. eta vs tors. theta energy: -34.296
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: 2
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -501.619073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.619073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.892863 (E_RNA)
where:
Base-Base interactions energy: -337.984
where: short stacking energy: -138.381
Base-Backbone interact. energy: -0.919
local terms energy: -163.990048
where:
bonds (distance) C4'-P energy: -28.631
bonds (distance) P-C4' energy: -36.331
flat angles C4'-P-C4' energy: -36.960
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -41.936
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: 7, replica: 5
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -466.083749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.083749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.104969 (E_RNA)
where:
Base-Base interactions energy: -326.235
where: short stacking energy: -127.021
Base-Backbone interact. energy: -0.680
local terms energy: -140.189749
where:
bonds (distance) C4'-P energy: -22.529
bonds (distance) P-C4' energy: -30.955
flat angles C4'-P-C4' energy: -34.429
flat angles P-C4'-P energy: -17.575
tors. eta vs tors. theta energy: -34.701
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: 8, replica: 10
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -472.088165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.088165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.407136 (E_RNA)
where:
Base-Base interactions energy: -318.549
where: short stacking energy: -118.431
Base-Backbone interact. energy: -0.018
local terms energy: -153.839356
where:
bonds (distance) C4'-P energy: -36.305
bonds (distance) P-C4' energy: -29.602
flat angles C4'-P-C4' energy: -36.501
flat angles P-C4'-P energy: -15.449
tors. eta vs tors. theta energy: -35.981
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: 9, replica: 4
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -432.488883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.488883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.724695 (E_RNA)
where:
Base-Base interactions energy: -299.172
where: short stacking energy: -118.493
Base-Backbone interact. energy: -0.100
local terms energy: -133.452636
where:
bonds (distance) C4'-P energy: -29.926
bonds (distance) P-C4' energy: -33.406
flat angles C4'-P-C4' energy: -17.502
flat angles P-C4'-P energy: -14.531
tors. eta vs tors. theta energy: -38.087
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -422.360477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.360477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.894582 (E_RNA)
where:
Base-Base interactions energy: -290.594
where: short stacking energy: -113.855
Base-Backbone interact. energy: -1.058
local terms energy: -131.242585
where:
bonds (distance) C4'-P energy: -27.794
bonds (distance) P-C4' energy: -25.059
flat angles C4'-P-C4' energy: -30.148
flat angles P-C4'-P energy: -18.538
tors. eta vs tors. theta energy: -29.703
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -547.032582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.032582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.575684 (E_RNA)
where:
Base-Base interactions energy: -378.917
where: short stacking energy: -145.805
Base-Backbone interact. energy: 0.132
local terms energy: -168.790713
where:
bonds (distance) C4'-P energy: -34.923
bonds (distance) P-C4' energy: -31.720
flat angles C4'-P-C4' energy: -35.555
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -44.681
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -516.782948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.782948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.285999 (E_RNA)
where:
Base-Base interactions energy: -361.079
where: short stacking energy: -140.385
Base-Backbone interact. energy: -0.275
local terms energy: -155.931244
where:
bonds (distance) C4'-P energy: -30.911
bonds (distance) P-C4' energy: -33.026
flat angles C4'-P-C4' energy: -30.974
flat angles P-C4'-P energy: -22.969
tors. eta vs tors. theta energy: -38.050
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: 3, replica: 7
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -518.623823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.623823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.963448 (E_RNA)
where:
Base-Base interactions energy: -360.595
where: short stacking energy: -128.196
Base-Backbone interact. energy: -0.320
local terms energy: -158.048583
where:
bonds (distance) C4'-P energy: -33.491
bonds (distance) P-C4' energy: -33.009
flat angles C4'-P-C4' energy: -36.838
flat angles P-C4'-P energy: -18.780
tors. eta vs tors. theta energy: -35.930
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -516.813431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.813431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.303956 (E_RNA)
where:
Base-Base interactions energy: -373.430
where: short stacking energy: -164.678
Base-Backbone interact. energy: 6.835
local terms energy: -150.709463
where:
bonds (distance) C4'-P energy: -27.834
bonds (distance) P-C4' energy: -29.825
flat angles C4'-P-C4' energy: -30.300
flat angles P-C4'-P energy: -16.844
tors. eta vs tors. theta energy: -45.907
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: 5, replica: 2
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -496.618089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.618089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.803392 (E_RNA)
where:
Base-Base interactions energy: -333.941
where: short stacking energy: -135.662
Base-Backbone interact. energy: -0.650
local terms energy: -162.212077
where:
bonds (distance) C4'-P energy: -25.737
bonds (distance) P-C4' energy: -34.112
flat angles C4'-P-C4' energy: -37.043
flat angles P-C4'-P energy: -26.474
tors. eta vs tors. theta energy: -38.846
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -459.275993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.275993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.494312 (E_RNA)
where:
Base-Base interactions energy: -319.225
where: short stacking energy: -136.855
Base-Backbone interact. energy: -1.172
local terms energy: -139.097761
where:
bonds (distance) C4'-P energy: -23.147
bonds (distance) P-C4' energy: -34.579
flat angles C4'-P-C4' energy: -32.843
flat angles P-C4'-P energy: -11.065
tors. eta vs tors. theta energy: -37.463
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: 10
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -496.682666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.682666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.453065 (E_RNA)
where:
Base-Base interactions energy: -344.341
where: short stacking energy: -138.191
Base-Backbone interact. energy: -0.486
local terms energy: -152.625971
where:
bonds (distance) C4'-P energy: -32.624
bonds (distance) P-C4' energy: -27.570
flat angles C4'-P-C4' energy: -30.184
flat angles P-C4'-P energy: -17.608
tors. eta vs tors. theta energy: -44.640
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: 8, replica: 5
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -440.598399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.598399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.578060 (E_RNA)
where:
Base-Base interactions energy: -302.797
where: short stacking energy: -122.769
Base-Backbone interact. energy: -1.274
local terms energy: -137.506715
where:
bonds (distance) C4'-P energy: -29.058
bonds (distance) P-C4' energy: -22.538
flat angles C4'-P-C4' energy: -31.112
flat angles P-C4'-P energy: -17.214
tors. eta vs tors. theta energy: -37.584
Dist. restrs. and SS energy: 0.980 (S_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: 206
Temperature: 1.300000
Total energy: -435.851808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.851808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.349717 (E_RNA)
where:
Base-Base interactions energy: -307.505
where: short stacking energy: -115.817
Base-Backbone interact. energy: -0.733
local terms energy: -128.111696
where:
bonds (distance) C4'-P energy: -17.711
bonds (distance) P-C4' energy: -26.140
flat angles C4'-P-C4' energy: -29.076
flat angles P-C4'-P energy: -24.226
tors. eta vs tors. theta energy: -30.959
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -407.902313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.902313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.565256 (E_RNA)
where:
Base-Base interactions energy: -292.681
where: short stacking energy: -106.458
Base-Backbone interact. energy: -0.540
local terms energy: -115.344807
where:
bonds (distance) C4'-P energy: -27.819
bonds (distance) P-C4' energy: -29.005
flat angles C4'-P-C4' energy: -19.839
flat angles P-C4'-P energy: -13.096
tors. eta vs tors. theta energy: -25.585
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -528.979906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.979906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.281875 (E_RNA)
where:
Base-Base interactions energy: -365.672
where: short stacking energy: -148.147
Base-Backbone interact. energy: 0.550
local terms energy: -164.159812
where:
bonds (distance) C4'-P energy: -35.985
bonds (distance) P-C4' energy: -35.213
flat angles C4'-P-C4' energy: -35.936
flat angles P-C4'-P energy: -18.938
tors. eta vs tors. theta energy: -38.088
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: 7
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -527.697033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.697033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.708737 (E_RNA)
where:
Base-Base interactions energy: -360.730
where: short stacking energy: -138.393
Base-Backbone interact. energy: -1.537
local terms energy: -166.442651
where:
bonds (distance) C4'-P energy: -32.686
bonds (distance) P-C4' energy: -32.604
flat angles C4'-P-C4' energy: -38.678
flat angles P-C4'-P energy: -25.692
tors. eta vs tors. theta energy: -36.782
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -511.058427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.058427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.746948 (E_RNA)
where:
Base-Base interactions energy: -356.519
where: short stacking energy: -139.278
Base-Backbone interact. energy: -1.299
local terms energy: -153.928627
where:
bonds (distance) C4'-P energy: -28.678
bonds (distance) P-C4' energy: -31.933
flat angles C4'-P-C4' energy: -33.458
flat angles P-C4'-P energy: -17.759
tors. eta vs tors. theta energy: -42.100
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: 4, replica: 2
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -496.720470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.720470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.260842 (E_RNA)
where:
Base-Base interactions energy: -345.181
where: short stacking energy: -136.201
Base-Backbone interact. energy: -0.620
local terms energy: -151.459870
where:
bonds (distance) C4'-P energy: -32.083
bonds (distance) P-C4' energy: -22.983
flat angles C4'-P-C4' energy: -38.872
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -38.190
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: 5, replica: 9
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -492.250200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.250200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.707159 (E_RNA)
where:
Base-Base interactions energy: -343.914
where: short stacking energy: -135.036
Base-Backbone interact. energy: -0.671
local terms energy: -148.122069
where:
bonds (distance) C4'-P energy: -33.851
bonds (distance) P-C4' energy: -26.521
flat angles C4'-P-C4' energy: -26.377
flat angles P-C4'-P energy: -21.635
tors. eta vs tors. theta energy: -39.738
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -480.912912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.912912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.317197 (E_RNA)
where:
Base-Base interactions energy: -322.964
where: short stacking energy: -130.408
Base-Backbone interact. energy: -1.483
local terms energy: -157.870694
where:
bonds (distance) C4'-P energy: -28.205
bonds (distance) P-C4' energy: -29.802
flat angles C4'-P-C4' energy: -35.456
flat angles P-C4'-P energy: -26.141
tors. eta vs tors. theta energy: -38.267
Dist. restrs. and SS energy: 1.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -460.021466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.021466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.226451 (E_RNA)
where:
Base-Base interactions energy: -325.576
where: short stacking energy: -115.822
Base-Backbone interact. energy: -0.147
local terms energy: -134.503167
where:
bonds (distance) C4'-P energy: -22.180
bonds (distance) P-C4' energy: -32.066
flat angles C4'-P-C4' energy: -30.330
flat angles P-C4'-P energy: -18.722
tors. eta vs tors. theta energy: -31.206
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -418.061971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.061971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.410041 (E_RNA)
where:
Base-Base interactions energy: -288.055
where: short stacking energy: -111.070
Base-Backbone interact. energy: 0.729
local terms energy: -132.083534
where:
bonds (distance) C4'-P energy: -27.344
bonds (distance) P-C4' energy: -23.448
flat angles C4'-P-C4' energy: -34.054
flat angles P-C4'-P energy: -20.196
tors. eta vs tors. theta energy: -27.040
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: 9, replica: 4
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -438.882637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.882637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.303161 (E_RNA)
where:
Base-Base interactions energy: -311.797
where: short stacking energy: -120.984
Base-Backbone interact. energy: 4.139
local terms energy: -131.645517
where:
bonds (distance) C4'-P energy: -25.449
bonds (distance) P-C4' energy: -26.541
flat angles C4'-P-C4' energy: -28.861
flat angles P-C4'-P energy: -20.685
tors. eta vs tors. theta energy: -30.109
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: 6
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -408.757523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.757523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.006054 (E_RNA)
where:
Base-Base interactions energy: -290.060
where: short stacking energy: -98.335
Base-Backbone interact. energy: -0.514
local terms energy: -123.431927
where:
bonds (distance) C4'-P energy: -26.711
bonds (distance) P-C4' energy: -27.499
flat angles C4'-P-C4' energy: -26.578
flat angles P-C4'-P energy: -19.430
tors. eta vs tors. theta energy: -23.214
Dist. restrs. and SS energy: 5.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -534.910921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.910921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.670775 (E_RNA)
where:
Base-Base interactions energy: -368.006
where: short stacking energy: -146.999
Base-Backbone interact. energy: -2.283
local terms energy: -170.381768
where:
bonds (distance) C4'-P energy: -33.998
bonds (distance) P-C4' energy: -35.600
flat angles C4'-P-C4' energy: -33.770
flat angles P-C4'-P energy: -25.423
tors. eta vs tors. theta energy: -41.590
Dist. restrs. and SS energy: 5.760 (S_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: 208
Temperature: 0.950000
Total energy: -529.778627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.778627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.949877 (E_RNA)
where:
Base-Base interactions energy: -363.830
where: short stacking energy: -142.188
Base-Backbone interact. energy: -0.820
local terms energy: -165.299557
where:
bonds (distance) C4'-P energy: -32.006
bonds (distance) P-C4' energy: -36.358
flat angles C4'-P-C4' energy: -34.159
flat angles P-C4'-P energy: -26.856
tors. eta vs tors. theta energy: -35.920
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: 1
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -507.097989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.097989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.222995 (E_RNA)
where:
Base-Base interactions energy: -343.266
where: short stacking energy: -142.418
Base-Backbone interact. energy: 2.649
local terms energy: -166.605577
where:
bonds (distance) C4'-P energy: -36.869
bonds (distance) P-C4' energy: -27.044
flat angles C4'-P-C4' energy: -36.496
flat angles P-C4'-P energy: -25.987
tors. eta vs tors. theta energy: -40.210
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -494.980031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.980031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.255538 (E_RNA)
where:
Base-Base interactions energy: -345.965
where: short stacking energy: -135.376
Base-Backbone interact. energy: -1.051
local terms energy: -148.238715
where:
bonds (distance) C4'-P energy: -32.228
bonds (distance) P-C4' energy: -29.531
flat angles C4'-P-C4' energy: -28.496
flat angles P-C4'-P energy: -14.527
tors. eta vs tors. theta energy: -43.457
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -481.036705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.036705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.749384 (E_RNA)
where:
Base-Base interactions energy: -344.528
where: short stacking energy: -141.754
Base-Backbone interact. energy: 0.227
local terms energy: -137.448126
where:
bonds (distance) C4'-P energy: -23.121
bonds (distance) P-C4' energy: -27.777
flat angles C4'-P-C4' energy: -25.084
flat angles P-C4'-P energy: -25.950
tors. eta vs tors. theta energy: -35.515
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: 6, replica: 9
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -489.873530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.873530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.158660 (E_RNA)
where:
Base-Base interactions energy: -341.997
where: short stacking energy: -137.769
Base-Backbone interact. energy: 0.321
local terms energy: -148.482575
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -36.199
flat angles C4'-P-C4' energy: -27.553
flat angles P-C4'-P energy: -26.593
tors. eta vs tors. theta energy: -32.027
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: 7, replica: 8
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -462.491440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.491440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.539736 (E_RNA)
where:
Base-Base interactions energy: -314.496
where: short stacking energy: -132.234
Base-Backbone interact. energy: 2.014
local terms energy: -150.057243
where:
bonds (distance) C4'-P energy: -19.827
bonds (distance) P-C4' energy: -32.514
flat angles C4'-P-C4' energy: -33.776
flat angles P-C4'-P energy: -19.899
tors. eta vs tors. theta energy: -44.042
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -453.605363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.605363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.669573 (E_RNA)
where:
Base-Base interactions energy: -315.270
where: short stacking energy: -113.239
Base-Backbone interact. energy: 1.329
local terms energy: -139.728184
where:
bonds (distance) C4'-P energy: -26.344
bonds (distance) P-C4' energy: -27.014
flat angles C4'-P-C4' energy: -27.098
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -35.554
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: 9, replica: 4
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -432.246776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.246776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.111626 (E_RNA)
where:
Base-Base interactions energy: -302.878
where: short stacking energy: -117.419
Base-Backbone interact. energy: -0.724
local terms energy: -129.509916
where:
bonds (distance) C4'-P energy: -26.386
bonds (distance) P-C4' energy: -33.276
flat angles C4'-P-C4' energy: -22.482
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -25.290
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: 10, replica: 6
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -399.346241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.346241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.102166 (E_RNA)
where:
Base-Base interactions energy: -272.805
where: short stacking energy: -99.391
Base-Backbone interact. energy: -2.271
local terms energy: -127.025973
where:
bonds (distance) C4'-P energy: -23.892
bonds (distance) P-C4' energy: -25.065
flat angles C4'-P-C4' energy: -23.383
flat angles P-C4'-P energy: -24.824
tors. eta vs tors. theta energy: -29.862
Dist. restrs. and SS energy: 2.756 (S_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: 209
Temperature: 0.900000
Total energy: -538.711399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.711399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.022114 (E_RNA)
where:
Base-Base interactions energy: -373.324
where: short stacking energy: -159.125
Base-Backbone interact. energy: -0.038
local terms energy: -172.659939
where:
bonds (distance) C4'-P energy: -33.193
bonds (distance) P-C4' energy: -31.949
flat angles C4'-P-C4' energy: -37.303
flat angles P-C4'-P energy: -26.176
tors. eta vs tors. theta energy: -44.038
Dist. restrs. and SS energy: 7.311 (S_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: 209
Temperature: 0.950000
Total energy: -512.045393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.045393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.664489 (E_RNA)
where:
Base-Base interactions energy: -347.465
where: short stacking energy: -147.210
Base-Backbone interact. energy: -0.417
local terms energy: -164.781994
where:
bonds (distance) C4'-P energy: -33.399
bonds (distance) P-C4' energy: -37.034
flat angles C4'-P-C4' energy: -36.654
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -37.220
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: 3, replica: 3
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -528.211702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.211702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.840548 (E_RNA)
where:
Base-Base interactions energy: -372.582
where: short stacking energy: -149.843
Base-Backbone interact. energy: 0.433
local terms energy: -156.690724
where:
bonds (distance) C4'-P energy: -28.886
bonds (distance) P-C4' energy: -31.627
flat angles C4'-P-C4' energy: -34.739
flat angles P-C4'-P energy: -22.515
tors. eta vs tors. theta energy: -38.924
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: 4, replica: 10
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -511.703423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.703423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.356492 (E_RNA)
where:
Base-Base interactions energy: -357.163
where: short stacking energy: -128.508
Base-Backbone interact. energy: -0.121
local terms energy: -155.072448
where:
bonds (distance) C4'-P energy: -30.830
bonds (distance) P-C4' energy: -30.275
flat angles C4'-P-C4' energy: -38.538
flat angles P-C4'-P energy: -15.671
tors. eta vs tors. theta energy: -39.759
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -488.182979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.182979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.920683 (E_RNA)
where:
Base-Base interactions energy: -346.043
where: short stacking energy: -133.606
Base-Backbone interact. energy: -0.079
local terms energy: -142.798758
where:
bonds (distance) C4'-P energy: -20.509
bonds (distance) P-C4' energy: -33.168
flat angles C4'-P-C4' energy: -30.617
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -36.782
Dist. restrs. and SS energy: 0.738 (S_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: 209
Temperature: 1.150000
Total energy: -474.997222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.997222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.131815 (E_RNA)
where:
Base-Base interactions energy: -331.106
where: short stacking energy: -132.561
Base-Backbone interact. energy: -0.859
local terms energy: -143.166876
where:
bonds (distance) C4'-P energy: -23.411
bonds (distance) P-C4' energy: -32.386
flat angles C4'-P-C4' energy: -33.138
flat angles P-C4'-P energy: -15.940
tors. eta vs tors. theta energy: -38.292
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -460.824708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.824708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.676274 (E_RNA)
where:
Base-Base interactions energy: -321.247
where: short stacking energy: -123.590
Base-Backbone interact. energy: -0.349
local terms energy: -141.080025
where:
bonds (distance) C4'-P energy: -24.388
bonds (distance) P-C4' energy: -33.453
flat angles C4'-P-C4' energy: -29.297
flat angles P-C4'-P energy: -21.592
tors. eta vs tors. theta energy: -32.349
Dist. restrs. and SS energy: 1.852 (S_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: 209
Temperature: 1.250000
Total energy: -453.925767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.925767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.984273 (E_RNA)
where:
Base-Base interactions energy: -307.701
where: short stacking energy: -120.113
Base-Backbone interact. energy: 0.160
local terms energy: -146.443598
where:
bonds (distance) C4'-P energy: -26.690
bonds (distance) P-C4' energy: -35.660
flat angles C4'-P-C4' energy: -28.686
flat angles P-C4'-P energy: -19.287
tors. eta vs tors. theta energy: -36.121
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -440.634716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.634716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.199321 (E_RNA)
where:
Base-Base interactions energy: -311.085
where: short stacking energy: -124.267
Base-Backbone interact. energy: 0.567
local terms energy: -131.681953
where:
bonds (distance) C4'-P energy: -22.466
bonds (distance) P-C4' energy: -24.585
flat angles C4'-P-C4' energy: -34.576
flat angles P-C4'-P energy: -18.097
tors. eta vs tors. theta energy: -31.957
Dist. restrs. and SS energy: 1.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -420.728388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.728388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.030710 (E_RNA)
where:
Base-Base interactions energy: -303.186
where: short stacking energy: -109.882
Base-Backbone interact. energy: -0.887
local terms energy: -116.957732
where:
bonds (distance) C4'-P energy: -18.616
bonds (distance) P-C4' energy: -31.914
flat angles C4'-P-C4' energy: -29.521
flat angles P-C4'-P energy: -12.558
tors. eta vs tors. theta energy: -24.348
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: 1, replica: 1
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -536.300614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.300614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.431713 (E_RNA)
where:
Base-Base interactions energy: -364.969
where: short stacking energy: -148.020
Base-Backbone interact. energy: -0.555
local terms energy: -171.907715
where:
bonds (distance) C4'-P energy: -23.280
bonds (distance) P-C4' energy: -35.746
flat angles C4'-P-C4' energy: -40.538
flat angles P-C4'-P energy: -27.165
tors. eta vs tors. theta energy: -45.179
Dist. restrs. and SS energy: 1.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -519.815721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.815721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.066332 (E_RNA)
where:
Base-Base interactions energy: -369.450
where: short stacking energy: -138.759
Base-Backbone interact. energy: -0.448
local terms energy: -157.168136
where:
bonds (distance) C4'-P energy: -26.466
bonds (distance) P-C4' energy: -34.166
flat angles C4'-P-C4' energy: -37.386
flat angles P-C4'-P energy: -19.941
tors. eta vs tors. theta energy: -39.208
Dist. restrs. and SS energy: 7.251 (S_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: 210
Temperature: 1.000000
Total energy: -512.782544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.782544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.916078 (E_RNA)
where:
Base-Base interactions energy: -353.316
where: short stacking energy: -145.771
Base-Backbone interact. energy: -0.315
local terms energy: -159.285459
where:
bonds (distance) C4'-P energy: -30.827
bonds (distance) P-C4' energy: -36.630
flat angles C4'-P-C4' energy: -32.806
flat angles P-C4'-P energy: -20.563
tors. eta vs tors. theta energy: -38.459
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: 10
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -514.132659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.132659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.710049 (E_RNA)
where:
Base-Base interactions energy: -356.658
where: short stacking energy: -141.131
Base-Backbone interact. energy: -0.139
local terms energy: -157.912713
where:
bonds (distance) C4'-P energy: -27.158
bonds (distance) P-C4' energy: -31.020
flat angles C4'-P-C4' energy: -35.781
flat angles P-C4'-P energy: -17.850
tors. eta vs tors. theta energy: -46.105
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: 5, replica: 2
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -516.454585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.454585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.826196 (E_RNA)
where:
Base-Base interactions energy: -356.937
where: short stacking energy: -143.633
Base-Backbone interact. energy: -0.745
local terms energy: -159.144855
where:
bonds (distance) C4'-P energy: -25.452
bonds (distance) P-C4' energy: -36.500
flat angles C4'-P-C4' energy: -35.191
flat angles P-C4'-P energy: -19.012
tors. eta vs tors. theta energy: -42.991
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -475.811195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.811195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.869597 (E_RNA)
where:
Base-Base interactions energy: -334.514
where: short stacking energy: -133.902
Base-Backbone interact. energy: -1.573
local terms energy: -140.782252
where:
bonds (distance) C4'-P energy: -27.201
bonds (distance) P-C4' energy: -27.820
flat angles C4'-P-C4' energy: -25.823
flat angles P-C4'-P energy: -23.790
tors. eta vs tors. theta energy: -36.147
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -453.399951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.399951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.114250 (E_RNA)
where:
Base-Base interactions energy: -311.119
where: short stacking energy: -118.692
Base-Backbone interact. energy: -0.702
local terms energy: -142.292851
where:
bonds (distance) C4'-P energy: -32.303
bonds (distance) P-C4' energy: -28.981
flat angles C4'-P-C4' energy: -28.239
flat angles P-C4'-P energy: -18.901
tors. eta vs tors. theta energy: -33.869
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: 9
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -454.873789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.873789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.018217 (E_RNA)
where:
Base-Base interactions energy: -308.274
where: short stacking energy: -129.255
Base-Backbone interact. energy: -0.229
local terms energy: -149.514997
where:
bonds (distance) C4'-P energy: -32.453
bonds (distance) P-C4' energy: -26.345
flat angles C4'-P-C4' energy: -35.668
flat angles P-C4'-P energy: -17.038
tors. eta vs tors. theta energy: -38.011
Dist. restrs. and SS energy: 3.144 (S_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: 210
Temperature: 1.300000
Total energy: -402.613014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.613014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.348402 (E_RNA)
where:
Base-Base interactions energy: -286.367
where: short stacking energy: -109.020
Base-Backbone interact. energy: -0.532
local terms energy: -116.448851
where:
bonds (distance) C4'-P energy: -23.183
bonds (distance) P-C4' energy: -13.182
flat angles C4'-P-C4' energy: -34.567
flat angles P-C4'-P energy: -14.570
tors. eta vs tors. theta energy: -30.947
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: 5
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -427.690211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.690211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.260301 (E_RNA)
where:
Base-Base interactions energy: -302.640
where: short stacking energy: -123.751
Base-Backbone interact. energy: -0.481
local terms energy: -125.138953
where:
bonds (distance) C4'-P energy: -17.889
bonds (distance) P-C4' energy: -26.705
flat angles C4'-P-C4' energy: -36.986
flat angles P-C4'-P energy: -13.843
tors. eta vs tors. theta energy: -29.716
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: 1
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -530.763584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.763584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.274949 (E_RNA)
where:
Base-Base interactions energy: -360.666
where: short stacking energy: -162.150
Base-Backbone interact. energy: 0.200
local terms energy: -170.809008
where:
bonds (distance) C4'-P energy: -34.639
bonds (distance) P-C4' energy: -34.800
flat angles C4'-P-C4' energy: -38.477
flat angles P-C4'-P energy: -21.048
tors. eta vs tors. theta energy: -41.845
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: 2, replica: 7
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -524.334549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.334549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.675665 (E_RNA)
where:
Base-Base interactions energy: -372.785
where: short stacking energy: -151.516
Base-Backbone interact. energy: -0.483
local terms energy: -152.407283
where:
bonds (distance) C4'-P energy: -28.752
bonds (distance) P-C4' energy: -34.866
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -18.735
tors. eta vs tors. theta energy: -39.384
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: 3, replica: 3
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -519.400327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.400327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.690167 (E_RNA)
where:
Base-Base interactions energy: -362.277
where: short stacking energy: -138.239
Base-Backbone interact. energy: -1.145
local terms energy: -156.267281
where:
bonds (distance) C4'-P energy: -34.108
bonds (distance) P-C4' energy: -29.431
flat angles C4'-P-C4' energy: -34.209
flat angles P-C4'-P energy: -21.601
tors. eta vs tors. theta energy: -36.917
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: 2
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -505.081610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.081610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.243185 (E_RNA)
where:
Base-Base interactions energy: -361.812
where: short stacking energy: -150.089
Base-Backbone interact. energy: 0.158
local terms energy: -143.588528
where:
bonds (distance) C4'-P energy: -28.062
bonds (distance) P-C4' energy: -22.867
flat angles C4'-P-C4' energy: -30.176
flat angles P-C4'-P energy: -18.520
tors. eta vs tors. theta energy: -43.964
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: 5, replica: 10
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -513.103796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.103796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.728964 (E_RNA)
where:
Base-Base interactions energy: -361.219
where: short stacking energy: -147.780
Base-Backbone interact. energy: -0.763
local terms energy: -151.746576
where:
bonds (distance) C4'-P energy: -30.814
bonds (distance) P-C4' energy: -26.640
flat angles C4'-P-C4' energy: -29.653
flat angles P-C4'-P energy: -23.307
tors. eta vs tors. theta energy: -41.334
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: 6, replica: 8
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -473.781145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.781145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.053604 (E_RNA)
where:
Base-Base interactions energy: -327.056
where: short stacking energy: -124.688
Base-Backbone interact. energy: -0.879
local terms energy: -146.119008
where:
bonds (distance) C4'-P energy: -31.977
bonds (distance) P-C4' energy: -18.761
flat angles C4'-P-C4' energy: -36.484
flat angles P-C4'-P energy: -22.904
tors. eta vs tors. theta energy: -35.993
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: 4
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -472.534651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.534651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.947040 (E_RNA)
where:
Base-Base interactions energy: -335.467
where: short stacking energy: -138.122
Base-Backbone interact. energy: 2.544
local terms energy: -140.023644
where:
bonds (distance) C4'-P energy: -29.848
bonds (distance) P-C4' energy: -30.042
flat angles C4'-P-C4' energy: -29.923
flat angles P-C4'-P energy: -17.364
tors. eta vs tors. theta energy: -32.846
Dist. restrs. and SS energy: 0.412 (S_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: 211
Temperature: 1.250000
Total energy: -451.523104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.523104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.848422 (E_RNA)
where:
Base-Base interactions energy: -310.254
where: short stacking energy: -121.947
Base-Backbone interact. energy: -0.252
local terms energy: -141.342121
where:
bonds (distance) C4'-P energy: -23.111
bonds (distance) P-C4' energy: -25.778
flat angles C4'-P-C4' energy: -34.483
flat angles P-C4'-P energy: -17.767
tors. eta vs tors. theta energy: -40.202
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: 6
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -420.942597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.942597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.008690 (E_RNA)
where:
Base-Base interactions energy: -305.545
where: short stacking energy: -108.948
Base-Backbone interact. energy: -0.820
local terms energy: -115.643362
where:
bonds (distance) C4'-P energy: -26.864
bonds (distance) P-C4' energy: -27.015
flat angles C4'-P-C4' energy: -26.805
flat angles P-C4'-P energy: -7.226
tors. eta vs tors. theta energy: -27.734
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: 5
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -434.845166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.845166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.053818 (E_RNA)
where:
Base-Base interactions energy: -313.948
where: short stacking energy: -118.447
Base-Backbone interact. energy: -0.782
local terms energy: -120.324294
where:
bonds (distance) C4'-P energy: -19.420
bonds (distance) P-C4' energy: -33.078
flat angles C4'-P-C4' energy: -28.385
flat angles P-C4'-P energy: -12.788
tors. eta vs tors. theta energy: -26.654
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -536.528749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.528749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.029573 (E_RNA)
where:
Base-Base interactions energy: -370.698
where: short stacking energy: -138.669
Base-Backbone interact. energy: -2.357
local terms energy: -164.974141
where:
bonds (distance) C4'-P energy: -33.704
bonds (distance) P-C4' energy: -33.965
flat angles C4'-P-C4' energy: -33.053
flat angles P-C4'-P energy: -22.767
tors. eta vs tors. theta energy: -41.485
Dist. restrs. and SS energy: 1.501 (S_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: 212
Temperature: 0.950000
Total energy: -517.944540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.944540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.030045 (E_RNA)
where:
Base-Base interactions energy: -349.762
where: short stacking energy: -144.472
Base-Backbone interact. energy: 0.985
local terms energy: -169.253407
where:
bonds (distance) C4'-P energy: -29.136
bonds (distance) P-C4' energy: -32.940
flat angles C4'-P-C4' energy: -35.453
flat angles P-C4'-P energy: -27.511
tors. eta vs tors. theta energy: -44.213
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -521.774102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.774102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.168115 (E_RNA)
where:
Base-Base interactions energy: -361.286
where: short stacking energy: -149.190
Base-Backbone interact. energy: -0.133
local terms energy: -160.749742
where:
bonds (distance) C4'-P energy: -29.346
bonds (distance) P-C4' energy: -33.672
flat angles C4'-P-C4' energy: -35.401
flat angles P-C4'-P energy: -24.225
tors. eta vs tors. theta energy: -38.104
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: 4, replica: 2
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -521.197762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.197762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.409809 (E_RNA)
where:
Base-Base interactions energy: -363.338
where: short stacking energy: -142.183
Base-Backbone interact. energy: -1.924
local terms energy: -156.147328
where:
bonds (distance) C4'-P energy: -32.382
bonds (distance) P-C4' energy: -31.549
flat angles C4'-P-C4' energy: -32.245
flat angles P-C4'-P energy: -15.943
tors. eta vs tors. theta energy: -44.028
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: 8
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -479.344514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.344514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.215433 (E_RNA)
where:
Base-Base interactions energy: -335.106
where: short stacking energy: -135.625
Base-Backbone interact. energy: -0.541
local terms energy: -144.568741
where:
bonds (distance) C4'-P energy: -23.683
bonds (distance) P-C4' energy: -36.776
flat angles C4'-P-C4' energy: -32.003
flat angles P-C4'-P energy: -19.049
tors. eta vs tors. theta energy: -33.058
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: 6, replica: 10
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -495.445410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.445410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.850298 (E_RNA)
where:
Base-Base interactions energy: -337.407
where: short stacking energy: -132.312
Base-Backbone interact. energy: 0.436
local terms energy: -158.879378
where:
bonds (distance) C4'-P energy: -30.705
bonds (distance) P-C4' energy: -30.668
flat angles C4'-P-C4' energy: -32.698
flat angles P-C4'-P energy: -27.441
tors. eta vs tors. theta energy: -37.367
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: 4
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -474.895658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.895658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.048397 (E_RNA)
where:
Base-Base interactions energy: -342.024
where: short stacking energy: -127.935
Base-Backbone interact. energy: -0.762
local terms energy: -132.262955
where:
bonds (distance) C4'-P energy: -29.207
bonds (distance) P-C4' energy: -26.826
flat angles C4'-P-C4' energy: -28.943
flat angles P-C4'-P energy: -17.101
tors. eta vs tors. theta energy: -30.186
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -447.682209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.682209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.139104 (E_RNA)
where:
Base-Base interactions energy: -316.109
where: short stacking energy: -119.407
Base-Backbone interact. energy: -0.229
local terms energy: -131.800946
where:
bonds (distance) C4'-P energy: -25.933
bonds (distance) P-C4' energy: -27.635
flat angles C4'-P-C4' energy: -28.751
flat angles P-C4'-P energy: -19.652
tors. eta vs tors. theta energy: -29.829
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: 5
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -449.762201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.762201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.181565 (E_RNA)
where:
Base-Base interactions energy: -320.876
where: short stacking energy: -121.394
Base-Backbone interact. energy: 1.273
local terms energy: -130.577759
where:
bonds (distance) C4'-P energy: -19.704
bonds (distance) P-C4' energy: -28.423
flat angles C4'-P-C4' energy: -29.808
flat angles P-C4'-P energy: -17.579
tors. eta vs tors. theta energy: -35.064
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -436.326069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.326069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.723913 (E_RNA)
where:
Base-Base interactions energy: -309.231
where: short stacking energy: -118.642
Base-Backbone interact. energy: 0.658
local terms energy: -129.150592
where:
bonds (distance) C4'-P energy: -21.714
bonds (distance) P-C4' energy: -28.782
flat angles C4'-P-C4' energy: -28.525
flat angles P-C4'-P energy: -16.868
tors. eta vs tors. theta energy: -33.262
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -545.465500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.465500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.724984 (E_RNA)
where:
Base-Base interactions energy: -375.730
where: short stacking energy: -149.534
Base-Backbone interact. energy: -0.321
local terms energy: -169.674160
where:
bonds (distance) C4'-P energy: -32.654
bonds (distance) P-C4' energy: -34.186
flat angles C4'-P-C4' energy: -38.301
flat angles P-C4'-P energy: -22.086
tors. eta vs tors. theta energy: -42.448
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -531.222516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.222516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.580588 (E_RNA)
where:
Base-Base interactions energy: -359.485
where: short stacking energy: -145.755
Base-Backbone interact. energy: -0.641
local terms energy: -171.454509
where:
bonds (distance) C4'-P energy: -32.973
bonds (distance) P-C4' energy: -35.593
flat angles C4'-P-C4' energy: -35.984
flat angles P-C4'-P energy: -21.479
tors. eta vs tors. theta energy: -45.425
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: 3
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -523.273500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.273500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.480034 (E_RNA)
where:
Base-Base interactions energy: -361.264
where: short stacking energy: -147.798
Base-Backbone interact. energy: -1.681
local terms energy: -160.534240
where:
bonds (distance) C4'-P energy: -29.794
bonds (distance) P-C4' energy: -33.857
flat angles C4'-P-C4' energy: -35.039
flat angles P-C4'-P energy: -20.921
tors. eta vs tors. theta energy: -40.923
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -486.115644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.115644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.382834 (E_RNA)
where:
Base-Base interactions energy: -346.540
where: short stacking energy: -129.782
Base-Backbone interact. energy: -0.992
local terms energy: -138.851029
where:
bonds (distance) C4'-P energy: -29.902
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -28.453
flat angles P-C4'-P energy: -18.534
tors. eta vs tors. theta energy: -34.066
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: 2
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -504.793079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.793079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.306683 (E_RNA)
where:
Base-Base interactions energy: -353.865
where: short stacking energy: -137.337
Base-Backbone interact. energy: -0.332
local terms energy: -151.110461
where:
bonds (distance) C4'-P energy: -27.435
bonds (distance) P-C4' energy: -34.644
flat angles C4'-P-C4' energy: -33.881
flat angles P-C4'-P energy: -16.755
tors. eta vs tors. theta energy: -38.395
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -483.524426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.524426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.782570 (E_RNA)
where:
Base-Base interactions energy: -330.726
where: short stacking energy: -132.324
Base-Backbone interact. energy: 0.976
local terms energy: -154.032502
where:
bonds (distance) C4'-P energy: -29.062
bonds (distance) P-C4' energy: -36.589
flat angles C4'-P-C4' energy: -32.494
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -32.678
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -475.347717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.347717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.825070 (E_RNA)
where:
Base-Base interactions energy: -326.452
where: short stacking energy: -125.994
Base-Backbone interact. energy: -1.575
local terms energy: -147.798109
where:
bonds (distance) C4'-P energy: -26.391
bonds (distance) P-C4' energy: -31.932
flat angles C4'-P-C4' energy: -31.733
flat angles P-C4'-P energy: -18.823
tors. eta vs tors. theta energy: -38.920
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -450.006019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.006019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.464926 (E_RNA)
where:
Base-Base interactions energy: -325.613
where: short stacking energy: -121.323
Base-Backbone interact. energy: 2.814
local terms energy: -127.665412
where:
bonds (distance) C4'-P energy: -26.190
bonds (distance) P-C4' energy: -27.494
flat angles C4'-P-C4' energy: -30.860
flat angles P-C4'-P energy: -5.126
tors. eta vs tors. theta energy: -37.996
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: 213
Temperature: 1.300000
Total energy: -442.040794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.040794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.805189 (E_RNA)
where:
Base-Base interactions energy: -314.200
where: short stacking energy: -120.430
Base-Backbone interact. energy: -0.163
local terms energy: -129.442807
where:
bonds (distance) C4'-P energy: -22.606
bonds (distance) P-C4' energy: -32.045
flat angles C4'-P-C4' energy: -27.215
flat angles P-C4'-P energy: -18.455
tors. eta vs tors. theta energy: -29.122
Dist. restrs. and SS energy: 1.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -405.226763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.226763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.330738 (E_RNA)
where:
Base-Base interactions energy: -276.101
where: short stacking energy: -114.084
Base-Backbone interact. energy: -0.564
local terms energy: -129.665603
where:
bonds (distance) C4'-P energy: -31.379
bonds (distance) P-C4' energy: -32.449
flat angles C4'-P-C4' energy: -29.000
flat angles P-C4'-P energy: -9.832
tors. eta vs tors. theta energy: -27.005
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: 1
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -543.511363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.511363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.834484 (E_RNA)
where:
Base-Base interactions energy: -368.283
where: short stacking energy: -148.704
Base-Backbone interact. energy: -0.547
local terms energy: -175.004457
where:
bonds (distance) C4'-P energy: -37.429
bonds (distance) P-C4' energy: -31.659
flat angles C4'-P-C4' energy: -35.615
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -47.624
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: 7
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -533.000806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.000806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.391003 (E_RNA)
where:
Base-Base interactions energy: -372.773
where: short stacking energy: -138.772
Base-Backbone interact. energy: 1.834
local terms energy: -162.451681
where:
bonds (distance) C4'-P energy: -30.435
bonds (distance) P-C4' energy: -28.368
flat angles C4'-P-C4' energy: -36.898
flat angles P-C4'-P energy: -26.881
tors. eta vs tors. theta energy: -39.869
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: 3, replica: 8
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -494.022493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.022493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.924057 (E_RNA)
where:
Base-Base interactions energy: -341.748
where: short stacking energy: -129.666
Base-Backbone interact. energy: 0.442
local terms energy: -153.617335
where:
bonds (distance) C4'-P energy: -33.659
bonds (distance) P-C4' energy: -34.625
flat angles C4'-P-C4' energy: -36.050
flat angles P-C4'-P energy: -15.766
tors. eta vs tors. theta energy: -33.518
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -500.013960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.013960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.258384 (E_RNA)
where:
Base-Base interactions energy: -351.000
where: short stacking energy: -152.725
Base-Backbone interact. energy: -0.767
local terms energy: -148.491340
where:
bonds (distance) C4'-P energy: -30.800
bonds (distance) P-C4' energy: -35.472
flat angles C4'-P-C4' energy: -28.326
flat angles P-C4'-P energy: -19.890
tors. eta vs tors. theta energy: -34.003
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -493.025802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.025802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.546793 (E_RNA)
where:
Base-Base interactions energy: -344.826
where: short stacking energy: -146.893
Base-Backbone interact. energy: -0.532
local terms energy: -148.188503
where:
bonds (distance) C4'-P energy: -26.658
bonds (distance) P-C4' energy: -29.683
flat angles C4'-P-C4' energy: -36.267
flat angles P-C4'-P energy: -19.274
tors. eta vs tors. theta energy: -36.307
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: 6, replica: 2
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -488.815033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.815033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.173523 (E_RNA)
where:
Base-Base interactions energy: -332.047
where: short stacking energy: -126.153
Base-Backbone interact. energy: -2.004
local terms energy: -155.122611
where:
bonds (distance) C4'-P energy: -22.624
bonds (distance) P-C4' energy: -34.509
flat angles C4'-P-C4' energy: -35.407
flat angles P-C4'-P energy: -25.765
tors. eta vs tors. theta energy: -36.818
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -474.376016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.376016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.974924 (E_RNA)
where:
Base-Base interactions energy: -326.963
where: short stacking energy: -134.739
Base-Backbone interact. energy: -0.826
local terms energy: -147.185815
where:
bonds (distance) C4'-P energy: -32.225
bonds (distance) P-C4' energy: -25.949
flat angles C4'-P-C4' energy: -33.325
flat angles P-C4'-P energy: -17.239
tors. eta vs tors. theta energy: -38.448
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: 5
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -464.571349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.571349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.062558 (E_RNA)
where:
Base-Base interactions energy: -333.667
where: short stacking energy: -124.288
Base-Backbone interact. energy: -0.285
local terms energy: -131.110828
where:
bonds (distance) C4'-P energy: -23.011
bonds (distance) P-C4' energy: -29.216
flat angles C4'-P-C4' energy: -24.993
flat angles P-C4'-P energy: -22.970
tors. eta vs tors. theta energy: -30.922
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: 9, replica: 6
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -447.588296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.588296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.974553 (E_RNA)
where:
Base-Base interactions energy: -310.388
where: short stacking energy: -119.720
Base-Backbone interact. energy: -1.891
local terms energy: -135.695595
where:
bonds (distance) C4'-P energy: -32.394
bonds (distance) P-C4' energy: -26.154
flat angles C4'-P-C4' energy: -24.555
flat angles P-C4'-P energy: -21.321
tors. eta vs tors. theta energy: -31.272
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: 10, replica: 9
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -423.527771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.527771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.060238 (E_RNA)
where:
Base-Base interactions energy: -295.377
where: short stacking energy: -111.886
Base-Backbone interact. energy: 0.820
local terms energy: -129.503647
where:
bonds (distance) C4'-P energy: -26.277
bonds (distance) P-C4' energy: -24.454
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -19.583
tors. eta vs tors. theta energy: -29.255
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: 1, replica: 1
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -537.539112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.539112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.277217 (E_RNA)
where:
Base-Base interactions energy: -379.591
where: short stacking energy: -147.011
Base-Backbone interact. energy: 1.584
local terms energy: -160.270636
where:
bonds (distance) C4'-P energy: -34.050
bonds (distance) P-C4' energy: -34.646
flat angles C4'-P-C4' energy: -35.430
flat angles P-C4'-P energy: -15.001
tors. eta vs tors. theta energy: -41.144
Dist. restrs. and SS energy: 0.738 (S_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: 215
Temperature: 0.950000
Total energy: -539.659078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.659078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.938650 (E_RNA)
where:
Base-Base interactions energy: -370.804
where: short stacking energy: -134.772
Base-Backbone interact. energy: -1.235
local terms energy: -167.899917
where:
bonds (distance) C4'-P energy: -30.546
bonds (distance) P-C4' energy: -39.386
flat angles C4'-P-C4' energy: -35.189
flat angles P-C4'-P energy: -24.603
tors. eta vs tors. theta energy: -38.176
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: 3, replica: 8
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -511.147496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.147496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.264463 (E_RNA)
where:
Base-Base interactions energy: -359.764
where: short stacking energy: -143.888
Base-Backbone interact. energy: -2.581
local terms energy: -148.918904
where:
bonds (distance) C4'-P energy: -23.947
bonds (distance) P-C4' energy: -30.233
flat angles C4'-P-C4' energy: -30.096
flat angles P-C4'-P energy: -21.922
tors. eta vs tors. theta energy: -42.721
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: 3
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -489.925219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.925219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.158430 (E_RNA)
where:
Base-Base interactions energy: -343.071
where: short stacking energy: -129.476
Base-Backbone interact. energy: -1.153
local terms energy: -145.934733
where:
bonds (distance) C4'-P energy: -29.239
bonds (distance) P-C4' energy: -27.214
flat angles C4'-P-C4' energy: -32.548
flat angles P-C4'-P energy: -22.084
tors. eta vs tors. theta energy: -34.849
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -486.178339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.178339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.609900 (E_RNA)
where:
Base-Base interactions energy: -334.996
where: short stacking energy: -126.713
Base-Backbone interact. energy: -1.077
local terms energy: -150.537059
where:
bonds (distance) C4'-P energy: -26.824
bonds (distance) P-C4' energy: -32.918
flat angles C4'-P-C4' energy: -36.364
flat angles P-C4'-P energy: -26.761
tors. eta vs tors. theta energy: -27.670
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: 10
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -497.088630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.088630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.600952 (E_RNA)
where:
Base-Base interactions energy: -342.615
where: short stacking energy: -149.760
Base-Backbone interact. energy: -0.372
local terms energy: -154.613065
where:
bonds (distance) C4'-P energy: -29.165
bonds (distance) P-C4' energy: -29.576
flat angles C4'-P-C4' energy: -35.965
flat angles P-C4'-P energy: -21.624
tors. eta vs tors. theta energy: -38.284
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: 7, replica: 2
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -481.234755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.234755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.895937 (E_RNA)
where:
Base-Base interactions energy: -333.169
where: short stacking energy: -128.670
Base-Backbone interact. energy: -1.082
local terms energy: -147.644765
where:
bonds (distance) C4'-P energy: -30.071
bonds (distance) P-C4' energy: -31.831
flat angles C4'-P-C4' energy: -27.386
flat angles P-C4'-P energy: -18.486
tors. eta vs tors. theta energy: -39.872
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -452.403691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.403691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.142113 (E_RNA)
where:
Base-Base interactions energy: -310.442
where: short stacking energy: -116.518
Base-Backbone interact. energy: -0.055
local terms energy: -142.645522
where:
bonds (distance) C4'-P energy: -30.764
bonds (distance) P-C4' energy: -30.520
flat angles C4'-P-C4' energy: -30.610
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -27.290
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -428.194076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.194076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.664153 (E_RNA)
where:
Base-Base interactions energy: -303.459
where: short stacking energy: -116.745
Base-Backbone interact. energy: -0.379
local terms energy: -132.826999
where:
bonds (distance) C4'-P energy: -25.417
bonds (distance) P-C4' energy: -25.374
flat angles C4'-P-C4' energy: -31.054
flat angles P-C4'-P energy: -22.158
tors. eta vs tors. theta energy: -28.825
Dist. restrs. and SS energy: 8.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -427.609635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.609635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.199921 (E_RNA)
where:
Base-Base interactions energy: -300.069
where: short stacking energy: -108.391
Base-Backbone interact. energy: -0.629
local terms energy: -129.501308
where:
bonds (distance) C4'-P energy: -30.582
bonds (distance) P-C4' energy: -27.735
flat angles C4'-P-C4' energy: -23.826
flat angles P-C4'-P energy: -17.442
tors. eta vs tors. theta energy: -29.917
Dist. restrs. and SS energy: 2.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -544.192680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.192680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.523971 (E_RNA)
where:
Base-Base interactions energy: -373.403
where: short stacking energy: -142.625
Base-Backbone interact. energy: -2.670
local terms energy: -168.451700
where:
bonds (distance) C4'-P energy: -31.456
bonds (distance) P-C4' energy: -32.213
flat angles C4'-P-C4' energy: -40.947
flat angles P-C4'-P energy: -25.399
tors. eta vs tors. theta energy: -38.437
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: 2, replica: 1
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -527.738379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.738379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.130868 (E_RNA)
where:
Base-Base interactions energy: -362.357
where: short stacking energy: -150.696
Base-Backbone interact. energy: -1.045
local terms energy: -164.728791
where:
bonds (distance) C4'-P energy: -35.032
bonds (distance) P-C4' energy: -28.357
flat angles C4'-P-C4' energy: -37.660
flat angles P-C4'-P energy: -21.492
tors. eta vs tors. theta energy: -42.187
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: 3, replica: 3
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -514.904054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.904054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.085053 (E_RNA)
where:
Base-Base interactions energy: -349.357
where: short stacking energy: -150.578
Base-Backbone interact. energy: -1.826
local terms energy: -163.901882
where:
bonds (distance) C4'-P energy: -33.512
bonds (distance) P-C4' energy: -32.039
flat angles C4'-P-C4' energy: -33.543
flat angles P-C4'-P energy: -24.418
tors. eta vs tors. theta energy: -40.389
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: 4, replica: 8
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -512.476009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.476009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.931440 (E_RNA)
where:
Base-Base interactions energy: -356.686
where: short stacking energy: -140.415
Base-Backbone interact. energy: -2.615
local terms energy: -153.630274
where:
bonds (distance) C4'-P energy: -28.175
bonds (distance) P-C4' energy: -34.517
flat angles C4'-P-C4' energy: -32.356
flat angles P-C4'-P energy: -22.277
tors. eta vs tors. theta energy: -36.305
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: 4
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -488.219018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.219018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.565179 (E_RNA)
where:
Base-Base interactions energy: -337.430
where: short stacking energy: -139.887
Base-Backbone interact. energy: -1.078
local terms energy: -150.056451
where:
bonds (distance) C4'-P energy: -25.006
bonds (distance) P-C4' energy: -30.672
flat angles C4'-P-C4' energy: -33.980
flat angles P-C4'-P energy: -22.747
tors. eta vs tors. theta energy: -37.652
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: 6, replica: 10
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -503.454563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.454563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.776655 (E_RNA)
where:
Base-Base interactions energy: -347.291
where: short stacking energy: -136.841
Base-Backbone interact. energy: -0.651
local terms energy: -155.834506
where:
bonds (distance) C4'-P energy: -27.853
bonds (distance) P-C4' energy: -34.085
flat angles C4'-P-C4' energy: -32.588
flat angles P-C4'-P energy: -22.262
tors. eta vs tors. theta energy: -39.046
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: 5
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -471.933925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.933925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.504055 (E_RNA)
where:
Base-Base interactions energy: -326.802
where: short stacking energy: -124.109
Base-Backbone interact. energy: -0.948
local terms energy: -144.754775
where:
bonds (distance) C4'-P energy: -29.218
bonds (distance) P-C4' energy: -31.243
flat angles C4'-P-C4' energy: -28.848
flat angles P-C4'-P energy: -22.001
tors. eta vs tors. theta energy: -33.445
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: 2
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -456.474072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.474072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.959490 (E_RNA)
where:
Base-Base interactions energy: -322.633
where: short stacking energy: -129.975
Base-Backbone interact. energy: -0.845
local terms energy: -134.481006
where:
bonds (distance) C4'-P energy: -24.219
bonds (distance) P-C4' energy: -31.059
flat angles C4'-P-C4' energy: -23.529
flat angles P-C4'-P energy: -18.687
tors. eta vs tors. theta energy: -36.986
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: 9, replica: 9
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -437.478314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.478314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.352991 (E_RNA)
where:
Base-Base interactions energy: -302.174
where: short stacking energy: -117.100
Base-Backbone interact. energy: -1.510
local terms energy: -135.669194
where:
bonds (distance) C4'-P energy: -27.275
bonds (distance) P-C4' energy: -24.060
flat angles C4'-P-C4' energy: -29.439
flat angles P-C4'-P energy: -21.299
tors. eta vs tors. theta energy: -33.596
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -402.989855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.989855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.631328 (E_RNA)
where:
Base-Base interactions energy: -295.250
where: short stacking energy: -117.144
Base-Backbone interact. energy: 1.367
local terms energy: -109.747523
where:
bonds (distance) C4'-P energy: -17.718
bonds (distance) P-C4' energy: -27.230
flat angles C4'-P-C4' energy: -29.383
flat angles P-C4'-P energy: -12.189
tors. eta vs tors. theta energy: -23.228
Dist. restrs. and SS energy: 0.641 (S_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: 217
Temperature: 0.900000
Total energy: -551.931964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.931964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.116234 (E_RNA)
where:
Base-Base interactions energy: -386.605
where: short stacking energy: -138.009
Base-Backbone interact. energy: -0.789
local terms energy: -164.722120
where:
bonds (distance) C4'-P energy: -35.196
bonds (distance) P-C4' energy: -33.835
flat angles C4'-P-C4' energy: -34.242
flat angles P-C4'-P energy: -22.885
tors. eta vs tors. theta energy: -38.564
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: 217
Temperature: 0.950000
Total energy: -526.551902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.551902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.640870 (E_RNA)
where:
Base-Base interactions energy: -361.217
where: short stacking energy: -143.549
Base-Backbone interact. energy: -0.074
local terms energy: -165.350227
where:
bonds (distance) C4'-P energy: -28.559
bonds (distance) P-C4' energy: -28.800
flat angles C4'-P-C4' energy: -36.491
flat angles P-C4'-P energy: -28.848
tors. eta vs tors. theta energy: -42.652
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: 3
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -501.254859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.254859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.587718 (E_RNA)
where:
Base-Base interactions energy: -344.862
where: short stacking energy: -126.684
Base-Backbone interact. energy: -1.905
local terms energy: -154.820740
where:
bonds (distance) C4'-P energy: -29.726
bonds (distance) P-C4' energy: -30.975
flat angles C4'-P-C4' energy: -33.626
flat angles P-C4'-P energy: -23.789
tors. eta vs tors. theta energy: -36.704
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: 4
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -501.551939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.551939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.827215 (E_RNA)
where:
Base-Base interactions energy: -350.552
where: short stacking energy: -140.249
Base-Backbone interact. energy: -2.104
local terms energy: -149.171574
where:
bonds (distance) C4'-P energy: -35.273
bonds (distance) P-C4' energy: -25.943
flat angles C4'-P-C4' energy: -31.710
flat angles P-C4'-P energy: -15.322
tors. eta vs tors. theta energy: -40.923
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: 5, replica: 8
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -488.850141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.850141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.346730 (E_RNA)
where:
Base-Base interactions energy: -347.724
where: short stacking energy: -138.084
Base-Backbone interact. energy: -1.760
local terms energy: -139.862522
where:
bonds (distance) C4'-P energy: -24.684
bonds (distance) P-C4' energy: -24.385
flat angles C4'-P-C4' energy: -37.780
flat angles P-C4'-P energy: -17.276
tors. eta vs tors. theta energy: -35.738
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: 6, replica: 5
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -490.150535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.150535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.581240 (E_RNA)
where:
Base-Base interactions energy: -335.785
where: short stacking energy: -127.010
Base-Backbone interact. energy: -0.978
local terms energy: -153.819076
where:
bonds (distance) C4'-P energy: -31.082
bonds (distance) P-C4' energy: -27.984
flat angles C4'-P-C4' energy: -29.989
flat angles P-C4'-P energy: -25.291
tors. eta vs tors. theta energy: -39.473
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: 7, replica: 10
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -473.561320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.561320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.024377 (E_RNA)
where:
Base-Base interactions energy: -319.658
where: short stacking energy: -131.891
Base-Backbone interact. energy: -0.695
local terms energy: -153.671697
where:
bonds (distance) C4'-P energy: -33.723
bonds (distance) P-C4' energy: -24.971
flat angles C4'-P-C4' energy: -37.352
flat angles P-C4'-P energy: -22.912
tors. eta vs tors. theta energy: -34.713
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -437.727927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.727927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.604277 (E_RNA)
where:
Base-Base interactions energy: -310.253
where: short stacking energy: -113.797
Base-Backbone interact. energy: -0.927
local terms energy: -127.424409
where:
bonds (distance) C4'-P energy: -29.393
bonds (distance) P-C4' energy: -28.604
flat angles C4'-P-C4' energy: -23.562
flat angles P-C4'-P energy: -13.207
tors. eta vs tors. theta energy: -32.658
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: 9, replica: 2
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -457.147385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.147385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.707799 (E_RNA)
where:
Base-Base interactions energy: -322.137
where: short stacking energy: -131.166
Base-Backbone interact. energy: 0.182
local terms energy: -135.752735
where:
bonds (distance) C4'-P energy: -26.878
bonds (distance) P-C4' energy: -23.947
flat angles C4'-P-C4' energy: -31.767
flat angles P-C4'-P energy: -19.097
tors. eta vs tors. theta energy: -34.064
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: 6
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -421.560811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.560811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.904053 (E_RNA)
where:
Base-Base interactions energy: -302.970
where: short stacking energy: -101.054
Base-Backbone interact. energy: -1.613
local terms energy: -117.320654
where:
bonds (distance) C4'-P energy: -19.755
bonds (distance) P-C4' energy: -31.547
flat angles C4'-P-C4' energy: -26.756
flat angles P-C4'-P energy: -20.027
tors. eta vs tors. theta energy: -19.235
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -550.441665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.441665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.620901 (E_RNA)
where:
Base-Base interactions energy: -388.978
where: short stacking energy: -149.784
Base-Backbone interact. energy: -0.750
local terms energy: -160.893260
where:
bonds (distance) C4'-P energy: -37.088
bonds (distance) P-C4' energy: -32.769
flat angles C4'-P-C4' energy: -32.956
flat angles P-C4'-P energy: -18.358
tors. eta vs tors. theta energy: -39.723
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: 1
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -524.142714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.142714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.638221 (E_RNA)
where:
Base-Base interactions energy: -352.861
where: short stacking energy: -135.009
Base-Backbone interact. energy: -0.557
local terms energy: -171.219834
where:
bonds (distance) C4'-P energy: -35.690
bonds (distance) P-C4' energy: -34.084
flat angles C4'-P-C4' energy: -35.275
flat angles P-C4'-P energy: -25.757
tors. eta vs tors. theta energy: -40.413
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -518.353377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.353377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.498004 (E_RNA)
where:
Base-Base interactions energy: -372.432
where: short stacking energy: -155.046
Base-Backbone interact. energy: -0.919
local terms energy: -145.147153
where:
bonds (distance) C4'-P energy: -23.272
bonds (distance) P-C4' energy: -29.302
flat angles C4'-P-C4' energy: -31.363
flat angles P-C4'-P energy: -24.440
tors. eta vs tors. theta energy: -36.770
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -500.122110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.122110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.695581 (E_RNA)
where:
Base-Base interactions energy: -349.849
where: short stacking energy: -127.106
Base-Backbone interact. energy: 0.810
local terms energy: -151.656959
where:
bonds (distance) C4'-P energy: -32.266
bonds (distance) P-C4' energy: -34.856
flat angles C4'-P-C4' energy: -35.053
flat angles P-C4'-P energy: -15.774
tors. eta vs tors. theta energy: -33.709
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: 5, replica: 5
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -497.314628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.314628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.497000 (E_RNA)
where:
Base-Base interactions energy: -344.883
where: short stacking energy: -131.338
Base-Backbone interact. energy: -1.375
local terms energy: -151.239156
where:
bonds (distance) C4'-P energy: -30.128
bonds (distance) P-C4' energy: -28.169
flat angles C4'-P-C4' energy: -33.962
flat angles P-C4'-P energy: -22.529
tors. eta vs tors. theta energy: -36.452
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: 8
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -488.152309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.152309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.366054 (E_RNA)
where:
Base-Base interactions energy: -350.825
where: short stacking energy: -136.416
Base-Backbone interact. energy: -1.170
local terms energy: -136.371074
where:
bonds (distance) C4'-P energy: -22.869
bonds (distance) P-C4' energy: -31.394
flat angles C4'-P-C4' energy: -26.191
flat angles P-C4'-P energy: -17.327
tors. eta vs tors. theta energy: -38.590
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: 9
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -472.388414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.388414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.805700 (E_RNA)
where:
Base-Base interactions energy: -342.355
where: short stacking energy: -126.704
Base-Backbone interact. energy: -0.445
local terms energy: -130.005839
where:
bonds (distance) C4'-P energy: -21.462
bonds (distance) P-C4' energy: -26.478
flat angles C4'-P-C4' energy: -26.170
flat angles P-C4'-P energy: -19.047
tors. eta vs tors. theta energy: -36.849
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: 218
Temperature: 1.250000
Total energy: -451.349436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.349436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.135210 (E_RNA)
where:
Base-Base interactions energy: -321.561
where: short stacking energy: -132.832
Base-Backbone interact. energy: -0.179
local terms energy: -130.395695
where:
bonds (distance) C4'-P energy: -25.081
bonds (distance) P-C4' energy: -25.124
flat angles C4'-P-C4' energy: -25.200
flat angles P-C4'-P energy: -21.807
tors. eta vs tors. theta energy: -33.184
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -430.105307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.105307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.019505 (E_RNA)
where:
Base-Base interactions energy: -302.224
where: short stacking energy: -105.119
Base-Backbone interact. energy: -0.364
local terms energy: -128.431818
where:
bonds (distance) C4'-P energy: -27.749
bonds (distance) P-C4' energy: -26.041
flat angles C4'-P-C4' energy: -28.511
flat angles P-C4'-P energy: -19.271
tors. eta vs tors. theta energy: -26.860
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: 10, replica: 2
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -414.748919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.748919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.320535 (E_RNA)
where:
Base-Base interactions energy: -293.879
where: short stacking energy: -113.414
Base-Backbone interact. energy: -1.382
local terms energy: -121.059590
where:
bonds (distance) C4'-P energy: -20.748
bonds (distance) P-C4' energy: -24.338
flat angles C4'-P-C4' energy: -31.572
flat angles P-C4'-P energy: -15.917
tors. eta vs tors. theta energy: -28.485
Dist. restrs. and SS energy: 1.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -552.287936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.287936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.379285 (E_RNA)
where:
Base-Base interactions energy: -379.582
where: short stacking energy: -150.407
Base-Backbone interact. energy: 1.368
local terms energy: -174.165913
where:
bonds (distance) C4'-P energy: -33.137
bonds (distance) P-C4' energy: -32.176
flat angles C4'-P-C4' energy: -37.972
flat angles P-C4'-P energy: -27.831
tors. eta vs tors. theta energy: -43.050
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: 219
Temperature: 0.950000
Total energy: -530.353500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.353500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.281360 (E_RNA)
where:
Base-Base interactions energy: -365.705
where: short stacking energy: -157.405
Base-Backbone interact. energy: -0.476
local terms energy: -165.100445
where:
bonds (distance) C4'-P energy: -36.034
bonds (distance) P-C4' energy: -29.665
flat angles C4'-P-C4' energy: -33.446
flat angles P-C4'-P energy: -24.287
tors. eta vs tors. theta energy: -41.669
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -520.841437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.841437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.733646 (E_RNA)
where:
Base-Base interactions energy: -359.622
where: short stacking energy: -149.258
Base-Backbone interact. energy: -1.456
local terms energy: -160.655947
where:
bonds (distance) C4'-P energy: -33.329
bonds (distance) P-C4' energy: -30.751
flat angles C4'-P-C4' energy: -32.929
flat angles P-C4'-P energy: -20.181
tors. eta vs tors. theta energy: -43.466
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: 4, replica: 3
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -494.360945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.360945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.437648 (E_RNA)
where:
Base-Base interactions energy: -340.103
where: short stacking energy: -128.334
Base-Backbone interact. energy: -0.663
local terms energy: -153.670963
where:
bonds (distance) C4'-P energy: -29.620
bonds (distance) P-C4' energy: -35.534
flat angles C4'-P-C4' energy: -32.216
flat angles P-C4'-P energy: -21.415
tors. eta vs tors. theta energy: -34.887
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: 5, replica: 5
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -494.200169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.200169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.911019 (E_RNA)
where:
Base-Base interactions energy: -339.209
where: short stacking energy: -139.579
Base-Backbone interact. energy: -0.579
local terms energy: -155.122821
where:
bonds (distance) C4'-P energy: -34.675
bonds (distance) P-C4' energy: -30.453
flat angles C4'-P-C4' energy: -34.578
flat angles P-C4'-P energy: -15.912
tors. eta vs tors. theta energy: -39.505
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: 6, replica: 8
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -478.029826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.029826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.275370 (E_RNA)
where:
Base-Base interactions energy: -345.136
where: short stacking energy: -134.776
Base-Backbone interact. energy: -1.906
local terms energy: -131.232585
where:
bonds (distance) C4'-P energy: -18.369
bonds (distance) P-C4' energy: -29.019
flat angles C4'-P-C4' energy: -33.713
flat angles P-C4'-P energy: -17.074
tors. eta vs tors. theta energy: -33.057
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: 7, replica: 9
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -472.885868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.885868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.344079 (E_RNA)
where:
Base-Base interactions energy: -331.154
where: short stacking energy: -122.820
Base-Backbone interact. energy: -0.662
local terms energy: -141.528233
where:
bonds (distance) C4'-P energy: -27.228
bonds (distance) P-C4' energy: -27.497
flat angles C4'-P-C4' energy: -32.064
flat angles P-C4'-P energy: -13.777
tors. eta vs tors. theta energy: -40.961
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: 10
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -453.302992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.302992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.791306 (E_RNA)
where:
Base-Base interactions energy: -311.426
where: short stacking energy: -121.214
Base-Backbone interact. energy: 1.102
local terms energy: -143.467060
where:
bonds (distance) C4'-P energy: -28.471
bonds (distance) P-C4' energy: -32.573
flat angles C4'-P-C4' energy: -33.534
flat angles P-C4'-P energy: -18.026
tors. eta vs tors. theta energy: -30.864
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: 9, replica: 6
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -432.279004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.279004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.728299 (E_RNA)
where:
Base-Base interactions energy: -289.298
where: short stacking energy: -118.922
Base-Backbone interact. energy: 0.243
local terms energy: -143.673142
where:
bonds (distance) C4'-P energy: -28.294
bonds (distance) P-C4' energy: -27.718
flat angles C4'-P-C4' energy: -33.128
flat angles P-C4'-P energy: -22.065
tors. eta vs tors. theta energy: -32.469
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: 10, replica: 2
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -423.485414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.485414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.407270 (E_RNA)
where:
Base-Base interactions energy: -291.719
where: short stacking energy: -104.144
Base-Backbone interact. energy: -0.742
local terms energy: -131.946492
where:
bonds (distance) C4'-P energy: -31.097
bonds (distance) P-C4' energy: -25.727
flat angles C4'-P-C4' energy: -33.912
flat angles P-C4'-P energy: -9.853
tors. eta vs tors. theta energy: -31.357
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -550.674769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.674769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.826153 (E_RNA)
where:
Base-Base interactions energy: -376.437
where: short stacking energy: -158.669
Base-Backbone interact. energy: -1.604
local terms energy: -172.785094
where:
bonds (distance) C4'-P energy: -31.853
bonds (distance) P-C4' energy: -32.798
flat angles C4'-P-C4' energy: -35.673
flat angles P-C4'-P energy: -26.117
tors. eta vs tors. theta energy: -46.344
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: 2, replica: 7
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -539.168511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.168511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.414118 (E_RNA)
where:
Base-Base interactions energy: -379.859
where: short stacking energy: -152.296
Base-Backbone interact. energy: -0.931
local terms energy: -158.623225
where:
bonds (distance) C4'-P energy: -34.641
bonds (distance) P-C4' energy: -33.618
flat angles C4'-P-C4' energy: -35.115
flat angles P-C4'-P energy: -14.036
tors. eta vs tors. theta energy: -41.214
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: 3, replica: 4
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -505.356606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.356606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.702664 (E_RNA)
where:
Base-Base interactions energy: -349.314
where: short stacking energy: -140.393
Base-Backbone interact. energy: -2.188
local terms energy: -154.200789
where:
bonds (distance) C4'-P energy: -33.480
bonds (distance) P-C4' energy: -28.725
flat angles C4'-P-C4' energy: -35.806
flat angles P-C4'-P energy: -18.077
tors. eta vs tors. theta energy: -38.112
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: 3
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -505.930736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.930736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.261926 (E_RNA)
where:
Base-Base interactions energy: -338.029
where: short stacking energy: -135.600
Base-Backbone interact. energy: -0.738
local terms energy: -167.495776
where:
bonds (distance) C4'-P energy: -36.629
bonds (distance) P-C4' energy: -35.319
flat angles C4'-P-C4' energy: -33.468
flat angles P-C4'-P energy: -30.191
tors. eta vs tors. theta energy: -31.889
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: 5, replica: 8
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -475.785062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.785062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.161660 (E_RNA)
where:
Base-Base interactions energy: -335.014
where: short stacking energy: -132.155
Base-Backbone interact. energy: -1.389
local terms energy: -139.758863
where:
bonds (distance) C4'-P energy: -33.811
bonds (distance) P-C4' energy: -31.387
flat angles C4'-P-C4' energy: -28.935
flat angles P-C4'-P energy: -14.488
tors. eta vs tors. theta energy: -31.137
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: 6, replica: 5
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -494.719544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.719544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.360925 (E_RNA)
where:
Base-Base interactions energy: -336.010
where: short stacking energy: -137.142
Base-Backbone interact. energy: -0.528
local terms energy: -158.823173
where:
bonds (distance) C4'-P energy: -30.426
bonds (distance) P-C4' energy: -28.966
flat angles C4'-P-C4' energy: -33.930
flat angles P-C4'-P energy: -22.817
tors. eta vs tors. theta energy: -42.685
Dist. restrs. and SS energy: 0.641 (S_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: 220
Temperature: 1.200000
Total energy: -465.200037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.200037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.947387 (E_RNA)
where:
Base-Base interactions energy: -321.282
where: short stacking energy: -125.913
Base-Backbone interact. energy: 6.140
local terms energy: -150.805921
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -31.699
flat angles C4'-P-C4' energy: -33.024
flat angles P-C4'-P energy: -19.789
tors. eta vs tors. theta energy: -41.116
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: 220
Temperature: 1.250000
Total energy: -481.894252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.894252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.667680 (E_RNA)
where:
Base-Base interactions energy: -342.000
where: short stacking energy: -137.880
Base-Backbone interact. energy: -0.377
local terms energy: -140.290873
where:
bonds (distance) C4'-P energy: -28.430
bonds (distance) P-C4' energy: -24.841
flat angles C4'-P-C4' energy: -29.847
flat angles P-C4'-P energy: -17.424
tors. eta vs tors. theta energy: -39.749
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: 2
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -460.648308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.648308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.254452 (E_RNA)
where:
Base-Base interactions energy: -319.924
where: short stacking energy: -111.443
Base-Backbone interact. energy: -0.195
local terms energy: -141.135369
where:
bonds (distance) C4'-P energy: -28.297
bonds (distance) P-C4' energy: -33.032
flat angles C4'-P-C4' energy: -32.578
flat angles P-C4'-P energy: -15.319
tors. eta vs tors. theta energy: -31.908
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -417.070651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.070651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.614294 (E_RNA)
where:
Base-Base interactions energy: -286.468
where: short stacking energy: -107.560
Base-Backbone interact. energy: 0.788
local terms energy: -131.934722
where:
bonds (distance) C4'-P energy: -30.660
bonds (distance) P-C4' energy: -28.611
flat angles C4'-P-C4' energy: -20.270
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -29.453
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: 1
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -538.340773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.340773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.534246 (E_RNA)
where:
Base-Base interactions energy: -371.129
where: short stacking energy: -147.506
Base-Backbone interact. energy: -0.917
local terms energy: -166.487856
where:
bonds (distance) C4'-P energy: -31.761
bonds (distance) P-C4' energy: -36.493
flat angles C4'-P-C4' energy: -38.368
flat angles P-C4'-P energy: -21.454
tors. eta vs tors. theta energy: -38.411
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: 7
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -542.297413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.297413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.612721 (E_RNA)
where:
Base-Base interactions energy: -382.449
where: short stacking energy: -146.427
Base-Backbone interact. energy: -1.616
local terms energy: -158.547571
where:
bonds (distance) C4'-P energy: -30.756
bonds (distance) P-C4' energy: -34.311
flat angles C4'-P-C4' energy: -35.001
flat angles P-C4'-P energy: -19.460
tors. eta vs tors. theta energy: -39.019
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: 4
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -505.722374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.722374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.935505 (E_RNA)
where:
Base-Base interactions energy: -356.052
where: short stacking energy: -134.953
Base-Backbone interact. energy: -2.511
local terms energy: -147.372318
where:
bonds (distance) C4'-P energy: -24.712
bonds (distance) P-C4' energy: -32.636
flat angles C4'-P-C4' energy: -35.195
flat angles P-C4'-P energy: -22.250
tors. eta vs tors. theta energy: -32.580
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: 4, replica: 8
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -498.562848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.562848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.023574 (E_RNA)
where:
Base-Base interactions energy: -338.693
where: short stacking energy: -134.499
Base-Backbone interact. energy: -3.194
local terms energy: -157.137304
where:
bonds (distance) C4'-P energy: -33.328
bonds (distance) P-C4' energy: -30.717
flat angles C4'-P-C4' energy: -34.319
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -35.436
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: 221
Temperature: 1.100000
Total energy: -500.174542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.174542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.659969 (E_RNA)
where:
Base-Base interactions energy: -348.608
where: short stacking energy: -139.991
Base-Backbone interact. energy: -0.281
local terms energy: -151.770911
where:
bonds (distance) C4'-P energy: -25.231
bonds (distance) P-C4' energy: -31.930
flat angles C4'-P-C4' energy: -28.180
flat angles P-C4'-P energy: -25.915
tors. eta vs tors. theta energy: -40.515
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: 5
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -477.065651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.065651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.666547 (E_RNA)
where:
Base-Base interactions energy: -345.670
where: short stacking energy: -136.320
Base-Backbone interact. energy: 1.588
local terms energy: -133.583927
where:
bonds (distance) C4'-P energy: -26.476
bonds (distance) P-C4' energy: -25.543
flat angles C4'-P-C4' energy: -24.773
flat angles P-C4'-P energy: -21.246
tors. eta vs tors. theta energy: -35.546
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: 7, replica: 9
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -440.229933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.229933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.461889 (E_RNA)
where:
Base-Base interactions energy: -301.404
where: short stacking energy: -121.606
Base-Backbone interact. energy: -0.621
local terms energy: -139.437618
where:
bonds (distance) C4'-P energy: -24.274
bonds (distance) P-C4' energy: -33.750
flat angles C4'-P-C4' energy: -26.351
flat angles P-C4'-P energy: -22.391
tors. eta vs tors. theta energy: -32.672
Dist. restrs. and SS energy: 1.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -450.427103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.427103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.232122 (E_RNA)
where:
Base-Base interactions energy: -307.421
where: short stacking energy: -119.554
Base-Backbone interact. energy: -0.509
local terms energy: -143.301935
where:
bonds (distance) C4'-P energy: -24.673
bonds (distance) P-C4' energy: -33.994
flat angles C4'-P-C4' energy: -35.527
flat angles P-C4'-P energy: -21.578
tors. eta vs tors. theta energy: -27.530
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: 9, replica: 10
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -424.985559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.985559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.865469 (E_RNA)
where:
Base-Base interactions energy: -295.463
where: short stacking energy: -116.691
Base-Backbone interact. energy: -1.277
local terms energy: -129.125682
where:
bonds (distance) C4'-P energy: -24.544
bonds (distance) P-C4' energy: -27.897
flat angles C4'-P-C4' energy: -30.073
flat angles P-C4'-P energy: -19.918
tors. eta vs tors. theta energy: -26.693
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: 6
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -419.540321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.540321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.362151 (E_RNA)
where:
Base-Base interactions energy: -290.810
where: short stacking energy: -106.205
Base-Backbone interact. energy: -0.576
local terms energy: -128.976439
where:
bonds (distance) C4'-P energy: -25.079
bonds (distance) P-C4' energy: -23.906
flat angles C4'-P-C4' energy: -34.168
flat angles P-C4'-P energy: -17.385
tors. eta vs tors. theta energy: -28.439
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -541.292601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.292601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.652605 (E_RNA)
where:
Base-Base interactions energy: -383.808
where: short stacking energy: -156.848
Base-Backbone interact. energy: -1.244
local terms energy: -156.599830
where:
bonds (distance) C4'-P energy: -31.489
bonds (distance) P-C4' energy: -28.564
flat angles C4'-P-C4' energy: -36.592
flat angles P-C4'-P energy: -14.527
tors. eta vs tors. theta energy: -45.428
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: 2, replica: 1
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -536.601160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.601160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.984375 (E_RNA)
where:
Base-Base interactions energy: -371.165
where: short stacking energy: -149.670
Base-Backbone interact. energy: 0.512
local terms energy: -166.331639
where:
bonds (distance) C4'-P energy: -34.274
bonds (distance) P-C4' energy: -30.844
flat angles C4'-P-C4' energy: -40.356
flat angles P-C4'-P energy: -20.117
tors. eta vs tors. theta energy: -40.741
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -505.931213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.931213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.172859 (E_RNA)
where:
Base-Base interactions energy: -352.588
where: short stacking energy: -141.924
Base-Backbone interact. energy: -0.704
local terms energy: -152.880837
where:
bonds (distance) C4'-P energy: -26.131
bonds (distance) P-C4' energy: -28.568
flat angles C4'-P-C4' energy: -39.304
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -36.892
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -489.771265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.771265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.207027 (E_RNA)
where:
Base-Base interactions energy: -339.179
where: short stacking energy: -138.800
Base-Backbone interact. energy: 0.990
local terms energy: -152.018011
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -32.901
flat angles C4'-P-C4' energy: -34.343
flat angles P-C4'-P energy: -18.820
tors. eta vs tors. theta energy: -39.228
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: 5, replica: 5
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -491.990581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.990581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.492875 (E_RNA)
where:
Base-Base interactions energy: -339.503
where: short stacking energy: -138.819
Base-Backbone interact. energy: -0.597
local terms energy: -152.392840
where:
bonds (distance) C4'-P energy: -27.284
bonds (distance) P-C4' energy: -31.813
flat angles C4'-P-C4' energy: -34.798
flat angles P-C4'-P energy: -20.423
tors. eta vs tors. theta energy: -38.076
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -475.725851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.725851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.003026 (E_RNA)
where:
Base-Base interactions energy: -332.535
where: short stacking energy: -140.911
Base-Backbone interact. energy: 1.103
local terms energy: -144.570745
where:
bonds (distance) C4'-P energy: -31.897
bonds (distance) P-C4' energy: -26.913
flat angles C4'-P-C4' energy: -28.934
flat angles P-C4'-P energy: -20.771
tors. eta vs tors. theta energy: -36.056
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -464.821824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.821824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.176237 (E_RNA)
where:
Base-Base interactions energy: -310.033
where: short stacking energy: -131.784
Base-Backbone interact. energy: 0.124
local terms energy: -155.267313
where:
bonds (distance) C4'-P energy: -30.557
bonds (distance) P-C4' energy: -37.083
flat angles C4'-P-C4' energy: -31.916
flat angles P-C4'-P energy: -24.121
tors. eta vs tors. theta energy: -31.591
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: 8, replica: 2
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -473.258756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.258756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.791314 (E_RNA)
where:
Base-Base interactions energy: -329.498
where: short stacking energy: -132.774
Base-Backbone interact. energy: 5.629
local terms energy: -149.922504
where:
bonds (distance) C4'-P energy: -34.133
bonds (distance) P-C4' energy: -32.905
flat angles C4'-P-C4' energy: -32.939
flat angles P-C4'-P energy: -15.316
tors. eta vs tors. theta energy: -34.630
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -445.275374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.275374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.013996 (E_RNA)
where:
Base-Base interactions energy: -304.562
where: short stacking energy: -113.832
Base-Backbone interact. energy: -0.488
local terms energy: -140.963486
where:
bonds (distance) C4'-P energy: -31.897
bonds (distance) P-C4' energy: -29.028
flat angles C4'-P-C4' energy: -27.311
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -32.303
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: 10, replica: 6
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -422.049938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.049938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.112757 (E_RNA)
where:
Base-Base interactions energy: -283.387
where: short stacking energy: -107.108
Base-Backbone interact. energy: -0.788
local terms energy: -138.938154
where:
bonds (distance) C4'-P energy: -26.557
bonds (distance) P-C4' energy: -23.694
flat angles C4'-P-C4' energy: -34.704
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -32.452
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: 1, replica: 7
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -544.036796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.036796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.586114 (E_RNA)
where:
Base-Base interactions energy: -372.279
where: short stacking energy: -150.367
Base-Backbone interact. energy: -2.301
local terms energy: -170.005471
where:
bonds (distance) C4'-P energy: -36.816
bonds (distance) P-C4' energy: -38.485
flat angles C4'-P-C4' energy: -33.732
flat angles P-C4'-P energy: -22.373
tors. eta vs tors. theta energy: -38.600
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -538.385346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.385346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.445637 (E_RNA)
where:
Base-Base interactions energy: -364.691
where: short stacking energy: -149.345
Base-Backbone interact. energy: -0.761
local terms energy: -172.993185
where:
bonds (distance) C4'-P energy: -33.880
bonds (distance) P-C4' energy: -37.788
flat angles C4'-P-C4' energy: -35.408
flat angles P-C4'-P energy: -24.790
tors. eta vs tors. theta energy: -41.127
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: 223
Temperature: 1.000000
Total energy: -507.531179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.531179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.159017 (E_RNA)
where:
Base-Base interactions energy: -356.842
where: short stacking energy: -138.734
Base-Backbone interact. energy: -1.050
local terms energy: -150.266468
where:
bonds (distance) C4'-P energy: -32.386
bonds (distance) P-C4' energy: -30.524
flat angles C4'-P-C4' energy: -32.395
flat angles P-C4'-P energy: -16.639
tors. eta vs tors. theta energy: -38.323
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: 4, replica: 4
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -496.503696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.503696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.657075 (E_RNA)
where:
Base-Base interactions energy: -334.986
where: short stacking energy: -136.892
Base-Backbone interact. energy: -0.741
local terms energy: -160.930218
where:
bonds (distance) C4'-P energy: -27.349
bonds (distance) P-C4' energy: -36.416
flat angles C4'-P-C4' energy: -35.445
flat angles P-C4'-P energy: -25.107
tors. eta vs tors. theta energy: -36.613
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: 5
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -489.142214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.142214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.538412 (E_RNA)
where:
Base-Base interactions energy: -351.502
where: short stacking energy: -134.693
Base-Backbone interact. energy: -2.053
local terms energy: -135.983281
where:
bonds (distance) C4'-P energy: -23.002
bonds (distance) P-C4' energy: -32.251
flat angles C4'-P-C4' energy: -26.786
flat angles P-C4'-P energy: -18.987
tors. eta vs tors. theta energy: -34.957
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: 3
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -486.332448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.332448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.796925 (E_RNA)
where:
Base-Base interactions energy: -341.976
where: short stacking energy: -137.795
Base-Backbone interact. energy: 5.407
local terms energy: -150.227693
where:
bonds (distance) C4'-P energy: -33.150
bonds (distance) P-C4' energy: -26.017
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -18.231
tors. eta vs tors. theta energy: -41.612
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: 9
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -480.104042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.104042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.270469 (E_RNA)
where:
Base-Base interactions energy: -336.003
where: short stacking energy: -135.000
Base-Backbone interact. energy: -0.348
local terms energy: -143.919285
where:
bonds (distance) C4'-P energy: -33.695
bonds (distance) P-C4' energy: -24.369
flat angles C4'-P-C4' energy: -28.705
flat angles P-C4'-P energy: -21.680
tors. eta vs tors. theta energy: -35.471
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -445.437207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.437207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.647507 (E_RNA)
where:
Base-Base interactions energy: -318.103
where: short stacking energy: -116.315
Base-Backbone interact. energy: 2.998
local terms energy: -130.542968
where:
bonds (distance) C4'-P energy: -30.730
bonds (distance) P-C4' energy: -19.813
flat angles C4'-P-C4' energy: -30.648
flat angles P-C4'-P energy: -19.847
tors. eta vs tors. theta energy: -29.505
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -424.672195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.672195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.098408 (E_RNA)
where:
Base-Base interactions energy: -296.870
where: short stacking energy: -118.206
Base-Backbone interact. energy: -0.045
local terms energy: -128.183785
where:
bonds (distance) C4'-P energy: -18.941
bonds (distance) P-C4' energy: -26.203
flat angles C4'-P-C4' energy: -31.328
flat angles P-C4'-P energy: -18.577
tors. eta vs tors. theta energy: -33.134
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: 6
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -408.312992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.312992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.279909 (E_RNA)
where:
Base-Base interactions energy: -286.690
where: short stacking energy: -117.957
Base-Backbone interact. energy: -0.467
local terms energy: -122.123442
where:
bonds (distance) C4'-P energy: -25.070
bonds (distance) P-C4' energy: -26.001
flat angles C4'-P-C4' energy: -31.742
flat angles P-C4'-P energy: -10.624
tors. eta vs tors. theta energy: -28.686
Dist. restrs. and SS energy: 0.967 (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: 7
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -532.057171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.057171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.452977 (E_RNA)
where:
Base-Base interactions energy: -376.348
where: short stacking energy: -150.378
Base-Backbone interact. energy: -0.560
local terms energy: -155.545024
where:
bonds (distance) C4'-P energy: -34.241
bonds (distance) P-C4' energy: -26.853
flat angles C4'-P-C4' energy: -36.874
flat angles P-C4'-P energy: -14.750
tors. eta vs tors. theta energy: -42.827
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: 2, replica: 1
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -532.389976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.389976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.694039 (E_RNA)
where:
Base-Base interactions energy: -364.414
where: short stacking energy: -155.703
Base-Backbone interact. energy: -0.972
local terms energy: -167.308292
where:
bonds (distance) C4'-P energy: -31.894
bonds (distance) P-C4' energy: -32.367
flat angles C4'-P-C4' energy: -35.203
flat angles P-C4'-P energy: -26.913
tors. eta vs tors. theta energy: -40.932
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: 4
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -510.310531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.310531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.646088 (E_RNA)
where:
Base-Base interactions energy: -369.885
where: short stacking energy: -148.971
Base-Backbone interact. energy: -0.973
local terms energy: -139.787301
where:
bonds (distance) C4'-P energy: -30.797
bonds (distance) P-C4' energy: -28.235
flat angles C4'-P-C4' energy: -25.858
flat angles P-C4'-P energy: -17.986
tors. eta vs tors. theta energy: -36.912
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -504.165087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.165087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.952802 (E_RNA)
where:
Base-Base interactions energy: -342.738
where: short stacking energy: -139.940
Base-Backbone interact. energy: -0.906
local terms energy: -161.309182
where:
bonds (distance) C4'-P energy: -33.786
bonds (distance) P-C4' energy: -29.660
flat angles C4'-P-C4' energy: -33.609
flat angles P-C4'-P energy: -25.705
tors. eta vs tors. theta energy: -38.549
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: 5, replica: 5
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -488.249160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.249160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.575247 (E_RNA)
where:
Base-Base interactions energy: -340.505
where: short stacking energy: -138.079
Base-Backbone interact. energy: -0.416
local terms energy: -147.654255
where:
bonds (distance) C4'-P energy: -31.299
bonds (distance) P-C4' energy: -31.993
flat angles C4'-P-C4' energy: -26.283
flat angles P-C4'-P energy: -21.149
tors. eta vs tors. theta energy: -36.930
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -499.227333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.227333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.614033 (E_RNA)
where:
Base-Base interactions energy: -344.249
where: short stacking energy: -143.420
Base-Backbone interact. energy: -0.634
local terms energy: -154.731563
where:
bonds (distance) C4'-P energy: -31.978
bonds (distance) P-C4' energy: -29.694
flat angles C4'-P-C4' energy: -34.514
flat angles P-C4'-P energy: -15.926
tors. eta vs tors. theta energy: -42.619
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: 7, replica: 9
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -474.931122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.931122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.104441 (E_RNA)
where:
Base-Base interactions energy: -332.183
where: short stacking energy: -131.719
Base-Backbone interact. energy: -1.253
local terms energy: -141.668901
where:
bonds (distance) C4'-P energy: -24.000
bonds (distance) P-C4' energy: -22.589
flat angles C4'-P-C4' energy: -33.546
flat angles P-C4'-P energy: -26.402
tors. eta vs tors. theta energy: -35.132
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -445.699995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.699995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.547418 (E_RNA)
where:
Base-Base interactions energy: -322.469
where: short stacking energy: -133.866
Base-Backbone interact. energy: 3.549
local terms energy: -127.627595
where:
bonds (distance) C4'-P energy: -22.854
bonds (distance) P-C4' energy: -25.768
flat angles C4'-P-C4' energy: -25.062
flat angles P-C4'-P energy: -18.700
tors. eta vs tors. theta energy: -35.244
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -441.975734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.975734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.334441 (E_RNA)
where:
Base-Base interactions energy: -301.653
where: short stacking energy: -117.437
Base-Backbone interact. energy: 4.389
local terms energy: -145.070642
where:
bonds (distance) C4'-P energy: -20.209
bonds (distance) P-C4' energy: -32.893
flat angles C4'-P-C4' energy: -32.531
flat angles P-C4'-P energy: -22.019
tors. eta vs tors. theta energy: -37.419
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -422.516350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.516350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.036401 (E_RNA)
where:
Base-Base interactions energy: -312.919
where: short stacking energy: -110.118
Base-Backbone interact. energy: -0.903
local terms energy: -110.214614
where:
bonds (distance) C4'-P energy: -19.247
bonds (distance) P-C4' energy: -22.486
flat angles C4'-P-C4' energy: -27.575
flat angles P-C4'-P energy: -10.785
tors. eta vs tors. theta energy: -30.122
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -546.174947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.174947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.367834 (E_RNA)
where:
Base-Base interactions energy: -379.169
where: short stacking energy: -143.334
Base-Backbone interact. energy: 1.252
local terms energy: -168.450729
where:
bonds (distance) C4'-P energy: -35.113
bonds (distance) P-C4' energy: -34.022
flat angles C4'-P-C4' energy: -33.034
flat angles P-C4'-P energy: -26.115
tors. eta vs tors. theta energy: -40.167
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -525.541532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.541532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.578267 (E_RNA)
where:
Base-Base interactions energy: -363.873
where: short stacking energy: -144.943
Base-Backbone interact. energy: -0.418
local terms energy: -161.286660
where:
bonds (distance) C4'-P energy: -33.205
bonds (distance) P-C4' energy: -29.864
flat angles C4'-P-C4' energy: -33.958
flat angles P-C4'-P energy: -25.797
tors. eta vs tors. theta energy: -38.462
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -520.563458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.563458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.866337 (E_RNA)
where:
Base-Base interactions energy: -363.138
where: short stacking energy: -145.286
Base-Backbone interact. energy: 2.107
local terms energy: -159.835401
where:
bonds (distance) C4'-P energy: -32.889
bonds (distance) P-C4' energy: -30.161
flat angles C4'-P-C4' energy: -29.976
flat angles P-C4'-P energy: -24.947
tors. eta vs tors. theta energy: -41.862
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: 5
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -504.552051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.552051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.832728 (E_RNA)
where:
Base-Base interactions energy: -338.390
where: short stacking energy: -132.430
Base-Backbone interact. energy: -0.809
local terms energy: -165.634431
where:
bonds (distance) C4'-P energy: -33.888
bonds (distance) P-C4' energy: -30.199
flat angles C4'-P-C4' energy: -35.677
flat angles P-C4'-P energy: -25.205
tors. eta vs tors. theta energy: -40.665
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -493.843390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.843390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.019814 (E_RNA)
where:
Base-Base interactions energy: -338.387
where: short stacking energy: -131.768
Base-Backbone interact. energy: -0.448
local terms energy: -155.184290
where:
bonds (distance) C4'-P energy: -28.503
bonds (distance) P-C4' energy: -29.139
flat angles C4'-P-C4' energy: -35.980
flat angles P-C4'-P energy: -20.386
tors. eta vs tors. theta energy: -41.176
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: 9
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -481.406684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.406684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.708459 (E_RNA)
where:
Base-Base interactions energy: -332.525
where: short stacking energy: -128.075
Base-Backbone interact. energy: -0.774
local terms energy: -148.409863
where:
bonds (distance) C4'-P energy: -33.214
bonds (distance) P-C4' energy: -27.036
flat angles C4'-P-C4' energy: -34.733
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -33.244
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -474.027870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.027870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.688975 (E_RNA)
where:
Base-Base interactions energy: -333.345
where: short stacking energy: -128.785
Base-Backbone interact. energy: -0.020
local terms energy: -141.323330
where:
bonds (distance) C4'-P energy: -27.630
bonds (distance) P-C4' energy: -36.247
flat angles C4'-P-C4' energy: -21.231
flat angles P-C4'-P energy: -19.708
tors. eta vs tors. theta energy: -36.508
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -461.336697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.336697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.230490 (E_RNA)
where:
Base-Base interactions energy: -308.583
where: short stacking energy: -120.708
Base-Backbone interact. energy: -0.144
local terms energy: -153.503200
where:
bonds (distance) C4'-P energy: -31.459
bonds (distance) P-C4' energy: -31.288
flat angles C4'-P-C4' energy: -33.941
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -34.838
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: 225
Temperature: 1.300000
Total energy: -429.915025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.915025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.159153 (E_RNA)
where:
Base-Base interactions energy: -294.261
where: short stacking energy: -104.062
Base-Backbone interact. energy: 0.762
local terms energy: -136.660588
where:
bonds (distance) C4'-P energy: -29.683
bonds (distance) P-C4' energy: -25.737
flat angles C4'-P-C4' energy: -37.411
flat angles P-C4'-P energy: -14.828
tors. eta vs tors. theta energy: -29.002
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -426.994718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.994718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.538510 (E_RNA)
where:
Base-Base interactions energy: -295.829
where: short stacking energy: -123.456
Base-Backbone interact. energy: -1.679
local terms energy: -130.030805
where:
bonds (distance) C4'-P energy: -23.289
bonds (distance) P-C4' energy: -29.337
flat angles C4'-P-C4' energy: -33.859
flat angles P-C4'-P energy: -15.491
tors. eta vs tors. theta energy: -28.055
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: 1
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -533.149603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.149603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.673642 (E_RNA)
where:
Base-Base interactions energy: -375.048
where: short stacking energy: -154.914
Base-Backbone interact. energy: -0.492
local terms energy: -158.133667
where:
bonds (distance) C4'-P energy: -25.780
bonds (distance) P-C4' energy: -37.326
flat angles C4'-P-C4' energy: -28.246
flat angles P-C4'-P energy: -23.508
tors. eta vs tors. theta energy: -43.272
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: 2, replica: 7
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -538.334327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.334327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.694252 (E_RNA)
where:
Base-Base interactions energy: -372.431
where: short stacking energy: -139.036
Base-Backbone interact. energy: -1.094
local terms energy: -165.169017
where:
bonds (distance) C4'-P energy: -30.257
bonds (distance) P-C4' energy: -34.672
flat angles C4'-P-C4' energy: -35.274
flat angles P-C4'-P energy: -22.335
tors. eta vs tors. theta energy: -42.630
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -505.809904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.809904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.690304 (E_RNA)
where:
Base-Base interactions energy: -348.685
where: short stacking energy: -147.167
Base-Backbone interact. energy: -1.539
local terms energy: -156.466043
where:
bonds (distance) C4'-P energy: -29.572
bonds (distance) P-C4' energy: -29.143
flat angles C4'-P-C4' energy: -30.897
flat angles P-C4'-P energy: -24.778
tors. eta vs tors. theta energy: -42.076
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: 4, replica: 4
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -524.560800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.560800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.907702 (E_RNA)
where:
Base-Base interactions energy: -361.513
where: short stacking energy: -156.371
Base-Backbone interact. energy: 0.496
local terms energy: -163.891273
where:
bonds (distance) C4'-P energy: -29.998
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -35.267
flat angles P-C4'-P energy: -26.846
tors. eta vs tors. theta energy: -44.428
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: 5, replica: 8
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -476.884629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.884629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.130859 (E_RNA)
where:
Base-Base interactions energy: -325.812
where: short stacking energy: -123.229
Base-Backbone interact. energy: -0.945
local terms energy: -150.373879
where:
bonds (distance) C4'-P energy: -28.171
bonds (distance) P-C4' energy: -35.450
flat angles C4'-P-C4' energy: -33.174
flat angles P-C4'-P energy: -18.189
tors. eta vs tors. theta energy: -35.390
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -490.238769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.238769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.614789 (E_RNA)
where:
Base-Base interactions energy: -341.117
where: short stacking energy: -138.025
Base-Backbone interact. energy: -0.348
local terms energy: -149.150400
where:
bonds (distance) C4'-P energy: -24.359
bonds (distance) P-C4' energy: -31.227
flat angles C4'-P-C4' energy: -35.628
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -37.305
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: 6
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -479.710536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.710536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.282408 (E_RNA)
where:
Base-Base interactions energy: -317.214
where: short stacking energy: -129.716
Base-Backbone interact. energy: -0.322
local terms energy: -162.745674
where:
bonds (distance) C4'-P energy: -31.033
bonds (distance) P-C4' energy: -31.914
flat angles C4'-P-C4' energy: -34.670
flat angles P-C4'-P energy: -18.140
tors. eta vs tors. theta energy: -46.988
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -464.237957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.237957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.498845 (E_RNA)
where:
Base-Base interactions energy: -327.988
where: short stacking energy: -128.054
Base-Backbone interact. energy: 0.080
local terms energy: -137.591222
where:
bonds (distance) C4'-P energy: -30.379
bonds (distance) P-C4' energy: -27.010
flat angles C4'-P-C4' energy: -32.405
flat angles P-C4'-P energy: -17.252
tors. eta vs tors. theta energy: -30.546
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: 9, replica: 2
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -432.523929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.523929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.513857 (E_RNA)
where:
Base-Base interactions energy: -303.671
where: short stacking energy: -118.553
Base-Backbone interact. energy: 0.057
local terms energy: -129.899913
where:
bonds (distance) C4'-P energy: -29.040
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -28.931
flat angles P-C4'-P energy: -17.339
tors. eta vs tors. theta energy: -29.617
Dist. restrs. and SS energy: 0.990 (S_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: 226
Temperature: 1.350000
Total energy: -421.208352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.208352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.877461 (E_RNA)
where:
Base-Base interactions energy: -299.755
where: short stacking energy: -111.508
Base-Backbone interact. energy: -1.120
local terms energy: -121.002729
where:
bonds (distance) C4'-P energy: -26.746
bonds (distance) P-C4' energy: -28.041
flat angles C4'-P-C4' energy: -22.925
flat angles P-C4'-P energy: -10.702
tors. eta vs tors. theta energy: -32.588
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: 1, replica: 1
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -541.956094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.956094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.221641 (E_RNA)
where:
Base-Base interactions energy: -372.472
where: short stacking energy: -152.072
Base-Backbone interact. energy: -0.949
local terms energy: -168.800593
where:
bonds (distance) C4'-P energy: -31.902
bonds (distance) P-C4' energy: -32.601
flat angles C4'-P-C4' energy: -37.854
flat angles P-C4'-P energy: -26.088
tors. eta vs tors. theta energy: -40.355
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: 5
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -526.104656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.104656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.539599 (E_RNA)
where:
Base-Base interactions energy: -360.395
where: short stacking energy: -149.825
Base-Backbone interact. energy: -1.526
local terms energy: -164.618525
where:
bonds (distance) C4'-P energy: -29.719
bonds (distance) P-C4' energy: -33.002
flat angles C4'-P-C4' energy: -40.830
flat angles P-C4'-P energy: -23.948
tors. eta vs tors. theta energy: -37.119
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -533.009510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.009510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.510624 (E_RNA)
where:
Base-Base interactions energy: -361.786
where: short stacking energy: -143.928
Base-Backbone interact. energy: -1.576
local terms energy: -170.148891
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -35.280
flat angles C4'-P-C4' energy: -34.182
flat angles P-C4'-P energy: -28.910
tors. eta vs tors. theta energy: -43.188
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: 4, replica: 4
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -509.415606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.415606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.637854 (E_RNA)
where:
Base-Base interactions energy: -348.525
where: short stacking energy: -128.273
Base-Backbone interact. energy: -1.800
local terms energy: -159.312353
where:
bonds (distance) C4'-P energy: -34.350
bonds (distance) P-C4' energy: -39.420
flat angles C4'-P-C4' energy: -35.248
flat angles P-C4'-P energy: -19.609
tors. eta vs tors. theta energy: -30.685
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: 227
Temperature: 1.100000
Total energy: -492.065363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.065363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.583215 (E_RNA)
where:
Base-Base interactions energy: -336.175
where: short stacking energy: -140.846
Base-Backbone interact. energy: 1.493
local terms energy: -157.901557
where:
bonds (distance) C4'-P energy: -26.202
bonds (distance) P-C4' energy: -33.681
flat angles C4'-P-C4' energy: -35.885
flat angles P-C4'-P energy: -27.117
tors. eta vs tors. theta energy: -35.017
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: 6, replica: 6
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -471.923231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.923231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.953439 (E_RNA)
where:
Base-Base interactions energy: -334.685
where: short stacking energy: -129.582
Base-Backbone interact. energy: 1.817
local terms energy: -140.085203
where:
bonds (distance) C4'-P energy: -29.492
bonds (distance) P-C4' energy: -33.420
flat angles C4'-P-C4' energy: -29.694
flat angles P-C4'-P energy: -16.428
tors. eta vs tors. theta energy: -31.051
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: 7, replica: 9
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -473.211886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.211886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.777267 (E_RNA)
where:
Base-Base interactions energy: -343.309
where: short stacking energy: -137.482
Base-Backbone interact. energy: -0.923
local terms energy: -129.545935
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -20.169
flat angles C4'-P-C4' energy: -33.275
flat angles P-C4'-P energy: -14.832
tors. eta vs tors. theta energy: -34.351
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: 3
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -466.558621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.558621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.164909 (E_RNA)
where:
Base-Base interactions energy: -325.244
where: short stacking energy: -129.241
Base-Backbone interact. energy: -0.721
local terms energy: -141.199701
where:
bonds (distance) C4'-P energy: -36.162
bonds (distance) P-C4' energy: -21.771
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -20.910
tors. eta vs tors. theta energy: -32.623
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: 2
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -446.937378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.937378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.478942 (E_RNA)
where:
Base-Base interactions energy: -327.473
where: short stacking energy: -124.335
Base-Backbone interact. energy: -0.564
local terms energy: -121.442325
where:
bonds (distance) C4'-P energy: -20.707
bonds (distance) P-C4' energy: -26.634
flat angles C4'-P-C4' energy: -25.027
flat angles P-C4'-P energy: -17.067
tors. eta vs tors. theta energy: -32.007
Dist. restrs. and SS energy: 2.542 (S_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: 227
Temperature: 1.350000
Total energy: -460.460378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.460378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.426063 (E_RNA)
where:
Base-Base interactions energy: -325.254
where: short stacking energy: -118.674
Base-Backbone interact. energy: -0.582
local terms energy: -135.589952
where:
bonds (distance) C4'-P energy: -22.193
bonds (distance) P-C4' energy: -26.242
flat angles C4'-P-C4' energy: -30.781
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -34.210
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: 1, replica: 5
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -530.538658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.538658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.700224 (E_RNA)
where:
Base-Base interactions energy: -371.028
where: short stacking energy: -150.633
Base-Backbone interact. energy: -1.685
local terms energy: -157.986442
where:
bonds (distance) C4'-P energy: -32.597
bonds (distance) P-C4' energy: -36.550
flat angles C4'-P-C4' energy: -35.970
flat angles P-C4'-P energy: -14.001
tors. eta vs tors. theta energy: -38.869
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: 1
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -528.827418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.827418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.942127 (E_RNA)
where:
Base-Base interactions energy: -376.017
where: short stacking energy: -146.807
Base-Backbone interact. energy: 4.769
local terms energy: -157.694245
where:
bonds (distance) C4'-P energy: -28.305
bonds (distance) P-C4' energy: -27.645
flat angles C4'-P-C4' energy: -35.965
flat angles P-C4'-P energy: -23.402
tors. eta vs tors. theta energy: -42.378
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: 3, replica: 4
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -523.764076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.764076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.999950 (E_RNA)
where:
Base-Base interactions energy: -354.598
where: short stacking energy: -144.099
Base-Backbone interact. energy: -1.293
local terms energy: -168.108706
where:
bonds (distance) C4'-P energy: -34.799
bonds (distance) P-C4' energy: -38.046
flat angles C4'-P-C4' energy: -37.980
flat angles P-C4'-P energy: -20.626
tors. eta vs tors. theta energy: -36.658
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -510.460282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.460282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.768097 (E_RNA)
where:
Base-Base interactions energy: -353.182
where: short stacking energy: -137.707
Base-Backbone interact. energy: -1.812
local terms energy: -155.774367
where:
bonds (distance) C4'-P energy: -26.671
bonds (distance) P-C4' energy: -30.334
flat angles C4'-P-C4' energy: -34.427
flat angles P-C4'-P energy: -24.287
tors. eta vs tors. theta energy: -40.056
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: 8
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -489.610565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.610565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.873110 (E_RNA)
where:
Base-Base interactions energy: -348.501
where: short stacking energy: -142.932
Base-Backbone interact. energy: -0.152
local terms energy: -141.219687
where:
bonds (distance) C4'-P energy: -21.451
bonds (distance) P-C4' energy: -29.107
flat angles C4'-P-C4' energy: -34.196
flat angles P-C4'-P energy: -13.812
tors. eta vs tors. theta energy: -42.652
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -484.664675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.664675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.538905 (E_RNA)
where:
Base-Base interactions energy: -328.780
where: short stacking energy: -121.686
Base-Backbone interact. energy: -0.530
local terms energy: -156.229350
where:
bonds (distance) C4'-P energy: -31.877
bonds (distance) P-C4' energy: -33.651
flat angles C4'-P-C4' energy: -36.532
flat angles P-C4'-P energy: -19.305
tors. eta vs tors. theta energy: -34.864
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -464.732346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.732346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.209578 (E_RNA)
where:
Base-Base interactions energy: -322.338
where: short stacking energy: -137.239
Base-Backbone interact. energy: 1.101
local terms energy: -143.973185
where:
bonds (distance) C4'-P energy: -26.512
bonds (distance) P-C4' energy: -33.325
flat angles C4'-P-C4' energy: -24.679
flat angles P-C4'-P energy: -25.038
tors. eta vs tors. theta energy: -34.420
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -458.530149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.530149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.674016 (E_RNA)
where:
Base-Base interactions energy: -333.651
where: short stacking energy: -128.890
Base-Backbone interact. energy: 1.869
local terms energy: -126.891813
where:
bonds (distance) C4'-P energy: -24.785
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -24.702
flat angles P-C4'-P energy: -15.156
tors. eta vs tors. theta energy: -32.935
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: 9, replica: 10
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -448.843351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.843351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.666260 (E_RNA)
where:
Base-Base interactions energy: -306.990
where: short stacking energy: -118.336
Base-Backbone interact. energy: -0.852
local terms energy: -141.823625
where:
bonds (distance) C4'-P energy: -23.758
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -27.876
flat angles P-C4'-P energy: -25.213
tors. eta vs tors. theta energy: -34.465
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: 2
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -432.431722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.431722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.602988 (E_RNA)
where:
Base-Base interactions energy: -315.173
where: short stacking energy: -122.935
Base-Backbone interact. energy: 5.078
local terms energy: -123.507835
where:
bonds (distance) C4'-P energy: -24.399
bonds (distance) P-C4' energy: -22.405
flat angles C4'-P-C4' energy: -27.484
flat angles P-C4'-P energy: -14.819
tors. eta vs tors. theta energy: -34.401
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: 1, replica: 5
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -545.089727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.089727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.331455 (E_RNA)
where:
Base-Base interactions energy: -374.896
where: short stacking energy: -145.128
Base-Backbone interact. energy: -2.189
local terms energy: -168.245481
where:
bonds (distance) C4'-P energy: -34.348
bonds (distance) P-C4' energy: -34.390
flat angles C4'-P-C4' energy: -35.647
flat angles P-C4'-P energy: -24.451
tors. eta vs tors. theta energy: -39.410
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -541.771312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.771312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.072804 (E_RNA)
where:
Base-Base interactions energy: -366.532
where: short stacking energy: -161.558
Base-Backbone interact. energy: -0.495
local terms energy: -175.045592
where:
bonds (distance) C4'-P energy: -33.313
bonds (distance) P-C4' energy: -33.386
flat angles C4'-P-C4' energy: -38.704
flat angles P-C4'-P energy: -24.398
tors. eta vs tors. theta energy: -45.244
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: 4
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -517.106060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.106060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.332280 (E_RNA)
where:
Base-Base interactions energy: -360.705
where: short stacking energy: -143.261
Base-Backbone interact. energy: -0.606
local terms energy: -156.020997
where:
bonds (distance) C4'-P energy: -28.138
bonds (distance) P-C4' energy: -31.592
flat angles C4'-P-C4' energy: -38.831
flat angles P-C4'-P energy: -22.181
tors. eta vs tors. theta energy: -35.279
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: 7
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -505.823877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.823877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.189946 (E_RNA)
where:
Base-Base interactions energy: -347.184
where: short stacking energy: -153.273
Base-Backbone interact. energy: 2.194
local terms energy: -161.199504
where:
bonds (distance) C4'-P energy: -27.671
bonds (distance) P-C4' energy: -32.029
flat angles C4'-P-C4' energy: -31.670
flat angles P-C4'-P energy: -25.084
tors. eta vs tors. theta energy: -44.746
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: 5, replica: 8
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -492.474510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.474510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.080709 (E_RNA)
where:
Base-Base interactions energy: -334.737
where: short stacking energy: -129.226
Base-Backbone interact. energy: -0.303
local terms energy: -158.040444
where:
bonds (distance) C4'-P energy: -28.973
bonds (distance) P-C4' energy: -31.780
flat angles C4'-P-C4' energy: -35.769
flat angles P-C4'-P energy: -26.917
tors. eta vs tors. theta energy: -34.602
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: 6, replica: 6
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -490.091522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.091522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.059202 (E_RNA)
where:
Base-Base interactions energy: -333.147
where: short stacking energy: -128.528
Base-Backbone interact. energy: -0.504
local terms energy: -157.407531
where:
bonds (distance) C4'-P energy: -27.070
bonds (distance) P-C4' energy: -27.931
flat angles C4'-P-C4' energy: -34.805
flat angles P-C4'-P energy: -26.557
tors. eta vs tors. theta energy: -41.044
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: 7, replica: 3
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -466.444674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.444674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.913287 (E_RNA)
where:
Base-Base interactions energy: -323.109
where: short stacking energy: -133.130
Base-Backbone interact. energy: -0.700
local terms energy: -143.104317
where:
bonds (distance) C4'-P energy: -33.179
bonds (distance) P-C4' energy: -22.036
flat angles C4'-P-C4' energy: -30.510
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -36.138
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -453.549284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.549284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.269401 (E_RNA)
where:
Base-Base interactions energy: -315.425
where: short stacking energy: -131.054
Base-Backbone interact. energy: 2.318
local terms energy: -141.162371
where:
bonds (distance) C4'-P energy: -34.063
bonds (distance) P-C4' energy: -30.124
flat angles C4'-P-C4' energy: -23.351
flat angles P-C4'-P energy: -18.999
tors. eta vs tors. theta energy: -34.625
Dist. restrs. and SS energy: 0.720 (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: 9
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -451.706682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.706682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.100601 (E_RNA)
where:
Base-Base interactions energy: -318.797
where: short stacking energy: -134.556
Base-Backbone interact. energy: -2.397
local terms energy: -130.906860
where:
bonds (distance) C4'-P energy: -26.677
bonds (distance) P-C4' energy: -32.337
flat angles C4'-P-C4' energy: -26.326
flat angles P-C4'-P energy: -12.717
tors. eta vs tors. theta energy: -32.850
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: 10, replica: 2
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -419.304041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.304041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.647902 (E_RNA)
where:
Base-Base interactions energy: -306.555
where: short stacking energy: -117.965
Base-Backbone interact. energy: 7.271
local terms energy: -120.363799
where:
bonds (distance) C4'-P energy: -20.924
bonds (distance) P-C4' energy: -22.278
flat angles C4'-P-C4' energy: -29.974
flat angles P-C4'-P energy: -17.344
tors. eta vs tors. theta energy: -29.845
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: 1, replica: 5
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -536.233102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.233102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.773968 (E_RNA)
where:
Base-Base interactions energy: -382.198
where: short stacking energy: -154.771
Base-Backbone interact. energy: 0.230
local terms energy: -154.806396
where:
bonds (distance) C4'-P energy: -28.501
bonds (distance) P-C4' energy: -33.418
flat angles C4'-P-C4' energy: -32.720
flat angles P-C4'-P energy: -19.252
tors. eta vs tors. theta energy: -40.916
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: 2, replica: 1
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -537.379962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.379962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.159379 (E_RNA)
where:
Base-Base interactions energy: -366.385
where: short stacking energy: -155.701
Base-Backbone interact. energy: -0.494
local terms energy: -171.279941
where:
bonds (distance) C4'-P energy: -31.206
bonds (distance) P-C4' energy: -32.782
flat angles C4'-P-C4' energy: -39.570
flat angles P-C4'-P energy: -24.306
tors. eta vs tors. theta energy: -43.416
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -520.501204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.501204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.141244 (E_RNA)
where:
Base-Base interactions energy: -354.405
where: short stacking energy: -143.555
Base-Backbone interact. energy: -0.539
local terms energy: -166.196968
where:
bonds (distance) C4'-P energy: -34.479
bonds (distance) P-C4' energy: -25.984
flat angles C4'-P-C4' energy: -37.220
flat angles P-C4'-P energy: -24.686
tors. eta vs tors. theta energy: -43.827
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -506.220110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.220110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.793411 (E_RNA)
where:
Base-Base interactions energy: -345.858
where: short stacking energy: -140.364
Base-Backbone interact. energy: 0.563
local terms energy: -161.497817
where:
bonds (distance) C4'-P energy: -29.412
bonds (distance) P-C4' energy: -32.449
flat angles C4'-P-C4' energy: -33.172
flat angles P-C4'-P energy: -23.345
tors. eta vs tors. theta energy: -43.119
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: 5, replica: 6
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -504.719375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.719375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.199442 (E_RNA)
where:
Base-Base interactions energy: -363.046
where: short stacking energy: -142.205
Base-Backbone interact. energy: -1.597
local terms energy: -140.555828
where:
bonds (distance) C4'-P energy: -26.266
bonds (distance) P-C4' energy: -20.354
flat angles C4'-P-C4' energy: -34.230
flat angles P-C4'-P energy: -19.221
tors. eta vs tors. theta energy: -40.485
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -455.318697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.318697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.019206 (E_RNA)
where:
Base-Base interactions energy: -311.302
where: short stacking energy: -126.810
Base-Backbone interact. energy: -0.893
local terms energy: -143.823728
where:
bonds (distance) C4'-P energy: -31.128
bonds (distance) P-C4' energy: -22.036
flat angles C4'-P-C4' energy: -35.361
flat angles P-C4'-P energy: -18.776
tors. eta vs tors. theta energy: -36.522
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: 10
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -479.968819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.968819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.287615 (E_RNA)
where:
Base-Base interactions energy: -335.061
where: short stacking energy: -126.552
Base-Backbone interact. energy: -0.989
local terms energy: -144.237585
where:
bonds (distance) C4'-P energy: -33.318
bonds (distance) P-C4' energy: -29.163
flat angles C4'-P-C4' energy: -30.156
flat angles P-C4'-P energy: -16.513
tors. eta vs tors. theta energy: -35.088
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -442.364998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.364998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.921696 (E_RNA)
where:
Base-Base interactions energy: -302.221
where: short stacking energy: -115.522
Base-Backbone interact. energy: -1.118
local terms energy: -139.582248
where:
bonds (distance) C4'-P energy: -30.487
bonds (distance) P-C4' energy: -25.299
flat angles C4'-P-C4' energy: -36.558
flat angles P-C4'-P energy: -17.430
tors. eta vs tors. theta energy: -29.807
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: 9, replica: 2
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -444.670198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.670198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.386168 (E_RNA)
where:
Base-Base interactions energy: -302.553
where: short stacking energy: -116.458
Base-Backbone interact. energy: -0.251
local terms energy: -142.582362
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -31.017
flat angles C4'-P-C4' energy: -33.750
flat angles P-C4'-P energy: -22.427
tors. eta vs tors. theta energy: -29.630
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: 10, replica: 9
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -438.487416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.487416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.029843 (E_RNA)
where:
Base-Base interactions energy: -307.370
where: short stacking energy: -119.060
Base-Backbone interact. energy: -1.686
local terms energy: -129.973317
where:
bonds (distance) C4'-P energy: -22.460
bonds (distance) P-C4' energy: -29.807
flat angles C4'-P-C4' energy: -27.428
flat angles P-C4'-P energy: -18.999
tors. eta vs tors. theta energy: -31.279
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -538.415297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.415297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.794415 (E_RNA)
where:
Base-Base interactions energy: -371.101
where: short stacking energy: -153.996
Base-Backbone interact. energy: -0.355
local terms energy: -167.338559
where:
bonds (distance) C4'-P energy: -31.372
bonds (distance) P-C4' energy: -38.816
flat angles C4'-P-C4' energy: -40.140
flat angles P-C4'-P energy: -14.556
tors. eta vs tors. theta energy: -42.455
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: 231
Temperature: 0.950000
Total energy: -546.693962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.693962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.052520 (E_RNA)
where:
Base-Base interactions energy: -380.449
where: short stacking energy: -153.819
Base-Backbone interact. energy: -0.248
local terms energy: -166.354845
where:
bonds (distance) C4'-P energy: -29.512
bonds (distance) P-C4' energy: -32.965
flat angles C4'-P-C4' energy: -36.373
flat angles P-C4'-P energy: -21.132
tors. eta vs tors. theta energy: -46.374
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -525.479806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.479806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.710292 (E_RNA)
where:
Base-Base interactions energy: -368.444
where: short stacking energy: -150.918
Base-Backbone interact. energy: 0.465
local terms energy: -157.730453
where:
bonds (distance) C4'-P energy: -26.839
bonds (distance) P-C4' energy: -32.997
flat angles C4'-P-C4' energy: -29.235
flat angles P-C4'-P energy: -22.819
tors. eta vs tors. theta energy: -45.840
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: 4, replica: 4
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -522.745593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.745593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.980128 (E_RNA)
where:
Base-Base interactions energy: -360.653
where: short stacking energy: -146.199
Base-Backbone interact. energy: -0.930
local terms energy: -161.397975
where:
bonds (distance) C4'-P energy: -28.034
bonds (distance) P-C4' energy: -32.347
flat angles C4'-P-C4' energy: -33.175
flat angles P-C4'-P energy: -27.887
tors. eta vs tors. theta energy: -39.956
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: 5, replica: 6
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -484.082696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.082696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.561863 (E_RNA)
where:
Base-Base interactions energy: -337.994
where: short stacking energy: -132.343
Base-Backbone interact. energy: -1.060
local terms energy: -145.507581
where:
bonds (distance) C4'-P energy: -25.236
bonds (distance) P-C4' energy: -30.313
flat angles C4'-P-C4' energy: -34.050
flat angles P-C4'-P energy: -22.828
tors. eta vs tors. theta energy: -33.081
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: 6, replica: 10
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -502.434825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.434825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.879631 (E_RNA)
where:
Base-Base interactions energy: -356.665
where: short stacking energy: -142.245
Base-Backbone interact. energy: 0.241
local terms energy: -146.455233
where:
bonds (distance) C4'-P energy: -21.302
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -33.148
flat angles P-C4'-P energy: -22.653
tors. eta vs tors. theta energy: -41.798
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: 7, replica: 8
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -455.330924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.330924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.570600 (E_RNA)
where:
Base-Base interactions energy: -315.490
where: short stacking energy: -125.796
Base-Backbone interact. energy: -0.392
local terms energy: -139.688479
where:
bonds (distance) C4'-P energy: -30.329
bonds (distance) P-C4' energy: -26.840
flat angles C4'-P-C4' energy: -30.993
flat angles P-C4'-P energy: -19.039
tors. eta vs tors. theta energy: -32.488
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -446.517972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.517972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.442429 (E_RNA)
where:
Base-Base interactions energy: -317.247
where: short stacking energy: -131.025
Base-Backbone interact. energy: 1.210
local terms energy: -133.405501
where:
bonds (distance) C4'-P energy: -24.193
bonds (distance) P-C4' energy: -27.410
flat angles C4'-P-C4' energy: -31.248
flat angles P-C4'-P energy: -17.390
tors. eta vs tors. theta energy: -33.164
Dist. restrs. and SS energy: 2.924 (S_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: 231
Temperature: 1.300000
Total energy: -449.654182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.654182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.932420 (E_RNA)
where:
Base-Base interactions energy: -317.735
where: short stacking energy: -129.975
Base-Backbone interact. energy: -0.588
local terms energy: -131.609446
where:
bonds (distance) C4'-P energy: -19.868
bonds (distance) P-C4' energy: -32.494
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -19.778
tors. eta vs tors. theta energy: -29.603
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -422.320584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.320584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.708247 (E_RNA)
where:
Base-Base interactions energy: -302.823
where: short stacking energy: -123.958
Base-Backbone interact. energy: 0.409
local terms energy: -120.294524
where:
bonds (distance) C4'-P energy: -17.488
bonds (distance) P-C4' energy: -23.430
flat angles C4'-P-C4' energy: -29.184
flat angles P-C4'-P energy: -18.200
tors. eta vs tors. theta energy: -31.993
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -541.705642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.705642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.866896 (E_RNA)
where:
Base-Base interactions energy: -364.967
where: short stacking energy: -161.765
Base-Backbone interact. energy: 0.601
local terms energy: -177.501742
where:
bonds (distance) C4'-P energy: -36.176
bonds (distance) P-C4' energy: -34.207
flat angles C4'-P-C4' energy: -34.584
flat angles P-C4'-P energy: -28.906
tors. eta vs tors. theta energy: -43.629
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: 7
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -540.113485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.113485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.255944 (E_RNA)
where:
Base-Base interactions energy: -376.908
where: short stacking energy: -152.293
Base-Backbone interact. energy: -0.220
local terms energy: -163.128131
where:
bonds (distance) C4'-P energy: -27.040
bonds (distance) P-C4' energy: -33.995
flat angles C4'-P-C4' energy: -38.058
flat angles P-C4'-P energy: -19.206
tors. eta vs tors. theta energy: -44.829
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -508.236804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.236804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.616238 (E_RNA)
where:
Base-Base interactions energy: -349.684
where: short stacking energy: -155.814
Base-Backbone interact. energy: -1.209
local terms energy: -157.723099
where:
bonds (distance) C4'-P energy: -27.220
bonds (distance) P-C4' energy: -29.358
flat angles C4'-P-C4' energy: -36.541
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -41.518
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: 1
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -526.674443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.674443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.429132 (E_RNA)
where:
Base-Base interactions energy: -355.889
where: short stacking energy: -144.121
Base-Backbone interact. energy: -0.996
local terms energy: -170.544195
where:
bonds (distance) C4'-P energy: -32.853
bonds (distance) P-C4' energy: -32.460
flat angles C4'-P-C4' energy: -39.828
flat angles P-C4'-P energy: -22.470
tors. eta vs tors. theta energy: -42.933
Dist. restrs. and SS energy: 0.755 (S_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: 232
Temperature: 1.100000
Total energy: -496.009945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.009945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.161843 (E_RNA)
where:
Base-Base interactions energy: -333.859
where: short stacking energy: -131.017
Base-Backbone interact. energy: 2.390
local terms energy: -166.693227
where:
bonds (distance) C4'-P energy: -29.377
bonds (distance) P-C4' energy: -38.561
flat angles C4'-P-C4' energy: -36.556
flat angles P-C4'-P energy: -25.097
tors. eta vs tors. theta energy: -37.101
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -486.258124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.258124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.785452 (E_RNA)
where:
Base-Base interactions energy: -348.075
where: short stacking energy: -139.549
Base-Backbone interact. energy: -1.977
local terms energy: -136.733535
where:
bonds (distance) C4'-P energy: -21.948
bonds (distance) P-C4' energy: -35.887
flat angles C4'-P-C4' energy: -23.644
flat angles P-C4'-P energy: -21.048
tors. eta vs tors. theta energy: -34.206
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: 7, replica: 2
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -453.144199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.144199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.515759 (E_RNA)
where:
Base-Base interactions energy: -317.876
where: short stacking energy: -132.396
Base-Backbone interact. energy: -0.170
local terms energy: -136.469445
where:
bonds (distance) C4'-P energy: -27.160
bonds (distance) P-C4' energy: -26.333
flat angles C4'-P-C4' energy: -29.277
flat angles P-C4'-P energy: -19.740
tors. eta vs tors. theta energy: -33.960
Dist. restrs. and SS energy: 1.372 (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: 8
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -449.470817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.470817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.714506 (E_RNA)
where:
Base-Base interactions energy: -297.699
where: short stacking energy: -115.594
Base-Backbone interact. energy: -1.048
local terms energy: -150.967316
where:
bonds (distance) C4'-P energy: -29.256
bonds (distance) P-C4' energy: -33.927
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -21.123
tors. eta vs tors. theta energy: -35.327
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -452.913118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.913118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.104255 (E_RNA)
where:
Base-Base interactions energy: -312.920
where: short stacking energy: -121.278
Base-Backbone interact. energy: 0.976
local terms energy: -141.159899
where:
bonds (distance) C4'-P energy: -26.324
bonds (distance) P-C4' energy: -27.551
flat angles C4'-P-C4' energy: -30.804
flat angles P-C4'-P energy: -19.966
tors. eta vs tors. theta energy: -36.514
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: 10, replica: 9
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -437.590913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.590913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.568925 (E_RNA)
where:
Base-Base interactions energy: -297.895
where: short stacking energy: -110.961
Base-Backbone interact. energy: -0.546
local terms energy: -142.127687
where:
bonds (distance) C4'-P energy: -30.968
bonds (distance) P-C4' energy: -25.741
flat angles C4'-P-C4' energy: -29.556
flat angles P-C4'-P energy: -18.960
tors. eta vs tors. theta energy: -36.902
Dist. restrs. and SS energy: 2.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -554.053676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.053676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.337507 (E_RNA)
where:
Base-Base interactions energy: -378.965
where: short stacking energy: -156.969
Base-Backbone interact. energy: -1.586
local terms energy: -173.785906
where:
bonds (distance) C4'-P energy: -30.381
bonds (distance) P-C4' energy: -37.588
flat angles C4'-P-C4' energy: -37.556
flat angles P-C4'-P energy: -22.052
tors. eta vs tors. theta energy: -46.209
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: 2, replica: 7
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -521.275273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.275273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.694335 (E_RNA)
where:
Base-Base interactions energy: -360.579
where: short stacking energy: -147.717
Base-Backbone interact. energy: -0.632
local terms energy: -160.483389
where:
bonds (distance) C4'-P energy: -32.041
bonds (distance) P-C4' energy: -31.914
flat angles C4'-P-C4' energy: -37.079
flat angles P-C4'-P energy: -14.214
tors. eta vs tors. theta energy: -45.234
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: 3, replica: 4
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -500.811508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.811508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.159804 (E_RNA)
where:
Base-Base interactions energy: -350.202
where: short stacking energy: -144.935
Base-Backbone interact. energy: -1.043
local terms energy: -149.914259
where:
bonds (distance) C4'-P energy: -26.589
bonds (distance) P-C4' energy: -30.349
flat angles C4'-P-C4' energy: -33.980
flat angles P-C4'-P energy: -17.465
tors. eta vs tors. theta energy: -41.531
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: 10
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -519.707632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.707632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.904167 (E_RNA)
where:
Base-Base interactions energy: -354.428
where: short stacking energy: -138.482
Base-Backbone interact. energy: -1.589
local terms energy: -163.887672
where:
bonds (distance) C4'-P energy: -26.926
bonds (distance) P-C4' energy: -33.701
flat angles C4'-P-C4' energy: -35.948
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -42.906
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -495.709226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.709226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.364396 (E_RNA)
where:
Base-Base interactions energy: -344.912
where: short stacking energy: -140.330
Base-Backbone interact. energy: -0.975
local terms energy: -150.477090
where:
bonds (distance) C4'-P energy: -35.458
bonds (distance) P-C4' energy: -25.268
flat angles C4'-P-C4' energy: -29.722
flat angles P-C4'-P energy: -16.671
tors. eta vs tors. theta energy: -43.358
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -477.052270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.052270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.851207 (E_RNA)
where:
Base-Base interactions energy: -330.369
where: short stacking energy: -127.342
Base-Backbone interact. energy: -1.080
local terms energy: -146.402186
where:
bonds (distance) C4'-P energy: -20.029
bonds (distance) P-C4' energy: -33.737
flat angles C4'-P-C4' energy: -31.761
flat angles P-C4'-P energy: -21.526
tors. eta vs tors. theta energy: -39.350
Dist. restrs. and SS energy: 0.799 (S_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: 233
Temperature: 1.200000
Total energy: -448.843124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.843124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.187249 (E_RNA)
where:
Base-Base interactions energy: -306.732
where: short stacking energy: -114.771
Base-Backbone interact. energy: -0.239
local terms energy: -142.216370
where:
bonds (distance) C4'-P energy: -18.385
bonds (distance) P-C4' energy: -35.075
flat angles C4'-P-C4' energy: -31.665
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -37.996
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: 3
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -463.043007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.043007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.541667 (E_RNA)
where:
Base-Base interactions energy: -322.573
where: short stacking energy: -123.394
Base-Backbone interact. energy: 3.393
local terms energy: -144.361757
where:
bonds (distance) C4'-P energy: -16.316
bonds (distance) P-C4' energy: -36.382
flat angles C4'-P-C4' energy: -34.060
flat angles P-C4'-P energy: -22.343
tors. eta vs tors. theta energy: -35.260
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: 9, replica: 8
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -442.923785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.923785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.010235 (E_RNA)
where:
Base-Base interactions energy: -312.797
where: short stacking energy: -131.131
Base-Backbone interact. energy: -2.177
local terms energy: -129.037067
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -31.037
flat angles C4'-P-C4' energy: -24.760
flat angles P-C4'-P energy: -12.559
tors. eta vs tors. theta energy: -35.233
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: 9
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -425.780681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.780681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.885873 (E_RNA)
where:
Base-Base interactions energy: -293.711
where: short stacking energy: -119.508
Base-Backbone interact. energy: 0.047
local terms energy: -132.221567
where:
bonds (distance) C4'-P energy: -22.847
bonds (distance) P-C4' energy: -34.487
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -15.630
tors. eta vs tors. theta energy: -30.379
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -540.294990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.294990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.573485 (E_RNA)
where:
Base-Base interactions energy: -369.469
where: short stacking energy: -152.313
Base-Backbone interact. energy: -0.964
local terms energy: -170.140848
where:
bonds (distance) C4'-P energy: -34.926
bonds (distance) P-C4' energy: -30.180
flat angles C4'-P-C4' energy: -39.157
flat angles P-C4'-P energy: -19.973
tors. eta vs tors. theta energy: -45.904
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: 5
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -524.158893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.158893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.529934 (E_RNA)
where:
Base-Base interactions energy: -363.071
where: short stacking energy: -144.695
Base-Backbone interact. energy: -0.314
local terms energy: -161.144432
where:
bonds (distance) C4'-P energy: -31.493
bonds (distance) P-C4' energy: -31.899
flat angles C4'-P-C4' energy: -39.358
flat angles P-C4'-P energy: -15.964
tors. eta vs tors. theta energy: -42.431
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: 10
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -518.976940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.976940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.390810 (E_RNA)
where:
Base-Base interactions energy: -348.752
where: short stacking energy: -147.318
Base-Backbone interact. energy: -1.136
local terms energy: -169.502808
where:
bonds (distance) C4'-P energy: -29.434
bonds (distance) P-C4' energy: -31.360
flat angles C4'-P-C4' energy: -38.796
flat angles P-C4'-P energy: -27.241
tors. eta vs tors. theta energy: -42.671
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: 4, replica: 4
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -508.202139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.202139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.719251 (E_RNA)
where:
Base-Base interactions energy: -354.380
where: short stacking energy: -143.238
Base-Backbone interact. energy: -1.400
local terms energy: -152.939751
where:
bonds (distance) C4'-P energy: -26.827
bonds (distance) P-C4' energy: -35.541
flat angles C4'-P-C4' energy: -36.815
flat angles P-C4'-P energy: -15.709
tors. eta vs tors. theta energy: -38.049
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: 5, replica: 1
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -512.106832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.106832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.418394 (E_RNA)
where:
Base-Base interactions energy: -350.377
where: short stacking energy: -135.072
Base-Backbone interact. energy: -1.102
local terms energy: -160.938653
where:
bonds (distance) C4'-P energy: -29.332
bonds (distance) P-C4' energy: -28.022
flat angles C4'-P-C4' energy: -35.676
flat angles P-C4'-P energy: -24.932
tors. eta vs tors. theta energy: -42.977
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: 6
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -484.888883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.888883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.434532 (E_RNA)
where:
Base-Base interactions energy: -325.204
where: short stacking energy: -130.713
Base-Backbone interact. energy: -1.249
local terms energy: -158.981515
where:
bonds (distance) C4'-P energy: -33.030
bonds (distance) P-C4' energy: -27.239
flat angles C4'-P-C4' energy: -37.465
flat angles P-C4'-P energy: -25.058
tors. eta vs tors. theta energy: -36.190
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: 7, replica: 2
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -465.921954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.921954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.534998 (E_RNA)
where:
Base-Base interactions energy: -319.780
where: short stacking energy: -112.887
Base-Backbone interact. energy: -1.460
local terms energy: -145.294817
where:
bonds (distance) C4'-P energy: -31.866
bonds (distance) P-C4' energy: -33.182
flat angles C4'-P-C4' energy: -34.866
flat angles P-C4'-P energy: -14.618
tors. eta vs tors. theta energy: -30.763
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: 8, replica: 3
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -460.496532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.496532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.898640 (E_RNA)
where:
Base-Base interactions energy: -330.931
where: short stacking energy: -128.871
Base-Backbone interact. energy: -0.382
local terms energy: -129.585915
where:
bonds (distance) C4'-P energy: -21.527
bonds (distance) P-C4' energy: -32.213
flat angles C4'-P-C4' energy: -34.182
flat angles P-C4'-P energy: -8.162
tors. eta vs tors. theta energy: -33.502
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: 9, replica: 8
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -419.988532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.988532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.329875 (E_RNA)
where:
Base-Base interactions energy: -289.769
where: short stacking energy: -105.063
Base-Backbone interact. energy: -0.710
local terms energy: -129.851558
where:
bonds (distance) C4'-P energy: -31.197
bonds (distance) P-C4' energy: -27.989
flat angles C4'-P-C4' energy: -23.769
flat angles P-C4'-P energy: -19.927
tors. eta vs tors. theta energy: -26.970
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -421.878562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.878562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.475553 (E_RNA)
where:
Base-Base interactions energy: -296.678
where: short stacking energy: -119.258
Base-Backbone interact. energy: -0.926
local terms energy: -124.871148
where:
bonds (distance) C4'-P energy: -15.118
bonds (distance) P-C4' energy: -27.043
flat angles C4'-P-C4' energy: -29.763
flat angles P-C4'-P energy: -19.486
tors. eta vs tors. theta energy: -33.461
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -547.087720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.087720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.290436 (E_RNA)
where:
Base-Base interactions energy: -379.543
where: short stacking energy: -160.214
Base-Backbone interact. energy: -0.275
local terms energy: -167.472066
where:
bonds (distance) C4'-P energy: -34.137
bonds (distance) P-C4' energy: -31.013
flat angles C4'-P-C4' energy: -36.740
flat angles P-C4'-P energy: -18.499
tors. eta vs tors. theta energy: -47.083
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: 10
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -530.950740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.950740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.343401 (E_RNA)
where:
Base-Base interactions energy: -357.888
where: short stacking energy: -145.500
Base-Backbone interact. energy: -0.614
local terms energy: -172.841504
where:
bonds (distance) C4'-P energy: -27.936
bonds (distance) P-C4' energy: -35.634
flat angles C4'-P-C4' energy: -35.191
flat angles P-C4'-P energy: -25.222
tors. eta vs tors. theta energy: -48.858
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: 3, replica: 5
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -521.347716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.347716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.407446 (E_RNA)
where:
Base-Base interactions energy: -351.177
where: short stacking energy: -150.079
Base-Backbone interact. energy: -1.317
local terms energy: -168.913190
where:
bonds (distance) C4'-P energy: -34.655
bonds (distance) P-C4' energy: -31.824
flat angles C4'-P-C4' energy: -33.978
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -43.924
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -494.158671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.158671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.609760 (E_RNA)
where:
Base-Base interactions energy: -334.128
where: short stacking energy: -124.049
Base-Backbone interact. energy: -2.066
local terms energy: -158.416027
where:
bonds (distance) C4'-P energy: -35.603
bonds (distance) P-C4' energy: -28.991
flat angles C4'-P-C4' energy: -34.539
flat angles P-C4'-P energy: -24.545
tors. eta vs tors. theta energy: -34.739
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -494.759554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.759554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.427807 (E_RNA)
where:
Base-Base interactions energy: -334.332
where: short stacking energy: -139.658
Base-Backbone interact. energy: -0.560
local terms energy: -160.535813
where:
bonds (distance) C4'-P energy: -31.040
bonds (distance) P-C4' energy: -31.900
flat angles C4'-P-C4' energy: -36.705
flat angles P-C4'-P energy: -17.196
tors. eta vs tors. theta energy: -43.695
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -466.044733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.044733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.473903 (E_RNA)
where:
Base-Base interactions energy: -331.482
where: short stacking energy: -130.003
Base-Backbone interact. energy: -0.418
local terms energy: -134.573622
where:
bonds (distance) C4'-P energy: -25.376
bonds (distance) P-C4' energy: -25.608
flat angles C4'-P-C4' energy: -30.628
flat angles P-C4'-P energy: -16.586
tors. eta vs tors. theta energy: -36.375
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -486.780969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.780969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.071198 (E_RNA)
where:
Base-Base interactions energy: -341.454
where: short stacking energy: -129.657
Base-Backbone interact. energy: -0.559
local terms energy: -145.058822
where:
bonds (distance) C4'-P energy: -29.608
bonds (distance) P-C4' energy: -19.382
flat angles C4'-P-C4' energy: -34.749
flat angles P-C4'-P energy: -25.425
tors. eta vs tors. theta energy: -35.894
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: 8, replica: 8
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -430.466306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.466306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.054561 (E_RNA)
where:
Base-Base interactions energy: -305.551
where: short stacking energy: -118.762
Base-Backbone interact. energy: -1.676
local terms energy: -123.827384
where:
bonds (distance) C4'-P energy: -17.814
bonds (distance) P-C4' energy: -29.752
flat angles C4'-P-C4' energy: -25.857
flat angles P-C4'-P energy: -17.694
tors. eta vs tors. theta energy: -32.710
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: 3
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -431.071420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.071420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.126763 (E_RNA)
where:
Base-Base interactions energy: -312.001
where: short stacking energy: -110.083
Base-Backbone interact. energy: -1.385
local terms energy: -117.741426
where:
bonds (distance) C4'-P energy: -21.031
bonds (distance) P-C4' energy: -31.190
flat angles C4'-P-C4' energy: -26.888
flat angles P-C4'-P energy: -10.852
tors. eta vs tors. theta energy: -27.780
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -426.126793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.126793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.235074 (E_RNA)
where:
Base-Base interactions energy: -307.748
where: short stacking energy: -126.165
Base-Backbone interact. energy: 3.287
local terms energy: -121.773820
where:
bonds (distance) C4'-P energy: -24.870
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -29.250
flat angles P-C4'-P energy: -16.573
tors. eta vs tors. theta energy: -29.601
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: 1, replica: 10
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -543.272529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.272529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.537886 (E_RNA)
where:
Base-Base interactions energy: -373.762
where: short stacking energy: -161.777
Base-Backbone interact. energy: -0.619
local terms energy: -169.156944
where:
bonds (distance) C4'-P energy: -25.632
bonds (distance) P-C4' energy: -33.393
flat angles C4'-P-C4' energy: -35.717
flat angles P-C4'-P energy: -28.500
tors. eta vs tors. theta energy: -45.914
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: 7
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -526.778690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.778690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.340529 (E_RNA)
where:
Base-Base interactions energy: -353.300
where: short stacking energy: -149.561
Base-Backbone interact. energy: -0.677
local terms energy: -174.363774
where:
bonds (distance) C4'-P energy: -32.369
bonds (distance) P-C4' energy: -33.368
flat angles C4'-P-C4' energy: -38.240
flat angles P-C4'-P energy: -27.443
tors. eta vs tors. theta energy: -42.943
Dist. restrs. and SS energy: 1.562 (S_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: 236
Temperature: 1.000000
Total energy: -532.300737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.300737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.712455 (E_RNA)
where:
Base-Base interactions energy: -369.432
where: short stacking energy: -137.994
Base-Backbone interact. energy: 0.081
local terms energy: -163.361823
where:
bonds (distance) C4'-P energy: -31.273
bonds (distance) P-C4' energy: -37.095
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -19.926
tors. eta vs tors. theta energy: -44.250
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -503.722923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.722923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.991238 (E_RNA)
where:
Base-Base interactions energy: -358.522
where: short stacking energy: -139.098
Base-Backbone interact. energy: -0.335
local terms energy: -145.134691
where:
bonds (distance) C4'-P energy: -28.588
bonds (distance) P-C4' energy: -27.289
flat angles C4'-P-C4' energy: -31.192
flat angles P-C4'-P energy: -20.656
tors. eta vs tors. theta energy: -37.410
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: 1
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -498.710193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.710193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.044215 (E_RNA)
where:
Base-Base interactions energy: -344.251
where: short stacking energy: -131.093
Base-Backbone interact. energy: -1.466
local terms energy: -153.327628
where:
bonds (distance) C4'-P energy: -28.717
bonds (distance) P-C4' energy: -29.722
flat angles C4'-P-C4' energy: -30.313
flat angles P-C4'-P energy: -24.288
tors. eta vs tors. theta energy: -40.288
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: 6, replica: 2
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -485.103171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.103171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.937447 (E_RNA)
where:
Base-Base interactions energy: -349.234
where: short stacking energy: -132.738
Base-Backbone interact. energy: 0.793
local terms energy: -137.496605
where:
bonds (distance) C4'-P energy: -24.689
bonds (distance) P-C4' energy: -25.381
flat angles C4'-P-C4' energy: -31.968
flat angles P-C4'-P energy: -18.853
tors. eta vs tors. theta energy: -36.605
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: 7, replica: 8
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -465.034250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.034250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.130330 (E_RNA)
where:
Base-Base interactions energy: -318.920
where: short stacking energy: -121.302
Base-Backbone interact. energy: -0.713
local terms energy: -145.497994
where:
bonds (distance) C4'-P energy: -28.077
bonds (distance) P-C4' energy: -28.649
flat angles C4'-P-C4' energy: -33.654
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -32.518
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: 8, replica: 6
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -471.402044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.402044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.094867 (E_RNA)
where:
Base-Base interactions energy: -321.970
where: short stacking energy: -136.477
Base-Backbone interact. energy: -1.072
local terms energy: -149.051995
where:
bonds (distance) C4'-P energy: -26.416
bonds (distance) P-C4' energy: -27.854
flat angles C4'-P-C4' energy: -33.268
flat angles P-C4'-P energy: -22.512
tors. eta vs tors. theta energy: -39.001
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -456.091123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.091123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.214363 (E_RNA)
where:
Base-Base interactions energy: -317.695
where: short stacking energy: -125.552
Base-Backbone interact. energy: -0.819
local terms energy: -138.700186
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -29.972
flat angles C4'-P-C4' energy: -34.179
flat angles P-C4'-P energy: -17.115
tors. eta vs tors. theta energy: -30.910
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -427.069670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.069670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.762196 (E_RNA)
where:
Base-Base interactions energy: -303.922
where: short stacking energy: -113.627
Base-Backbone interact. energy: -0.589
local terms energy: -123.250667
where:
bonds (distance) C4'-P energy: -26.779
bonds (distance) P-C4' energy: -33.177
flat angles C4'-P-C4' energy: -25.193
flat angles P-C4'-P energy: -11.869
tors. eta vs tors. theta energy: -26.233
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -544.395497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.395497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.754775 (E_RNA)
where:
Base-Base interactions energy: -374.138
where: short stacking energy: -156.360
Base-Backbone interact. energy: 1.085
local terms energy: -172.701948
where:
bonds (distance) C4'-P energy: -34.412
bonds (distance) P-C4' energy: -32.086
flat angles C4'-P-C4' energy: -37.301
flat angles P-C4'-P energy: -23.097
tors. eta vs tors. theta energy: -45.807
Dist. restrs. and SS energy: 1.359 (S_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: 237
Temperature: 0.950000
Total energy: -531.824765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.824765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.262483 (E_RNA)
where:
Base-Base interactions energy: -369.978
where: short stacking energy: -152.688
Base-Backbone interact. energy: -0.418
local terms energy: -161.866698
where:
bonds (distance) C4'-P energy: -32.899
bonds (distance) P-C4' energy: -34.214
flat angles C4'-P-C4' energy: -32.398
flat angles P-C4'-P energy: -19.733
tors. eta vs tors. theta energy: -42.623
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: 3, replica: 4
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -516.338436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.338436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.451548 (E_RNA)
where:
Base-Base interactions energy: -348.980
where: short stacking energy: -151.646
Base-Backbone interact. energy: -1.955
local terms energy: -165.515954
where:
bonds (distance) C4'-P energy: -29.273
bonds (distance) P-C4' energy: -35.023
flat angles C4'-P-C4' energy: -36.101
flat angles P-C4'-P energy: -22.731
tors. eta vs tors. theta energy: -42.388
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -510.378232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.378232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.618114 (E_RNA)
where:
Base-Base interactions energy: -360.408
where: short stacking energy: -146.943
Base-Backbone interact. energy: 1.227
local terms energy: -151.436543
where:
bonds (distance) C4'-P energy: -30.806
bonds (distance) P-C4' energy: -24.882
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -21.205
tors. eta vs tors. theta energy: -43.714
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: 5
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -486.506567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.506567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.450493 (E_RNA)
where:
Base-Base interactions energy: -340.782
where: short stacking energy: -128.996
Base-Backbone interact. energy: -0.265
local terms energy: -146.402906
where:
bonds (distance) C4'-P energy: -34.467
bonds (distance) P-C4' energy: -21.422
flat angles C4'-P-C4' energy: -36.598
flat angles P-C4'-P energy: -19.821
tors. eta vs tors. theta energy: -34.095
Dist. restrs. and SS energy: 0.944 (S_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: 237
Temperature: 1.150000
Total energy: -481.962216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.962216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.071542 (E_RNA)
where:
Base-Base interactions energy: -338.210
where: short stacking energy: -131.910
Base-Backbone interact. energy: 0.665
local terms energy: -144.527164
where:
bonds (distance) C4'-P energy: -31.500
bonds (distance) P-C4' energy: -29.819
flat angles C4'-P-C4' energy: -26.819
flat angles P-C4'-P energy: -19.709
tors. eta vs tors. theta energy: -36.680
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: 8
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -463.548137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.548137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.842593 (E_RNA)
where:
Base-Base interactions energy: -324.255
where: short stacking energy: -125.675
Base-Backbone interact. energy: -0.673
local terms energy: -138.914842
where:
bonds (distance) C4'-P energy: -27.812
bonds (distance) P-C4' energy: -30.585
flat angles C4'-P-C4' energy: -30.930
flat angles P-C4'-P energy: -17.517
tors. eta vs tors. theta energy: -32.072
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: 6
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -473.471774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.471774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.777164 (E_RNA)
where:
Base-Base interactions energy: -322.866
where: short stacking energy: -121.825
Base-Backbone interact. energy: -1.684
local terms energy: -149.226848
where:
bonds (distance) C4'-P energy: -26.018
bonds (distance) P-C4' energy: -34.802
flat angles C4'-P-C4' energy: -24.405
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -39.326
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: 9, replica: 9
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -432.659638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.659638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.721528 (E_RNA)
where:
Base-Base interactions energy: -315.578
where: short stacking energy: -126.924
Base-Backbone interact. energy: 0.654
local terms energy: -118.796821
where:
bonds (distance) C4'-P energy: -17.627
bonds (distance) P-C4' energy: -18.995
flat angles C4'-P-C4' energy: -29.063
flat angles P-C4'-P energy: -17.070
tors. eta vs tors. theta energy: -36.042
Dist. restrs. and SS energy: 1.062 (S_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: 237
Temperature: 1.350000
Total energy: -433.434843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.434843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.816485 (E_RNA)
where:
Base-Base interactions energy: -314.204
where: short stacking energy: -132.089
Base-Backbone interact. energy: 1.016
local terms energy: -120.627544
where:
bonds (distance) C4'-P energy: -20.120
bonds (distance) P-C4' energy: -25.765
flat angles C4'-P-C4' energy: -28.001
flat angles P-C4'-P energy: -14.565
tors. eta vs tors. theta energy: -32.175
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: 1, replica: 10
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -543.370707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.370707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.573225 (E_RNA)
where:
Base-Base interactions energy: -381.204
where: short stacking energy: -155.182
Base-Backbone interact. energy: -0.523
local terms energy: -162.846359
where:
bonds (distance) C4'-P energy: -31.223
bonds (distance) P-C4' energy: -30.969
flat angles C4'-P-C4' energy: -33.187
flat angles P-C4'-P energy: -24.851
tors. eta vs tors. theta energy: -42.616
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: 2, replica: 7
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -532.469827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.469827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.894831 (E_RNA)
where:
Base-Base interactions energy: -373.970
where: short stacking energy: -152.648
Base-Backbone interact. energy: -1.003
local terms energy: -157.921650
where:
bonds (distance) C4'-P energy: -28.080
bonds (distance) P-C4' energy: -30.424
flat angles C4'-P-C4' energy: -35.192
flat angles P-C4'-P energy: -23.364
tors. eta vs tors. theta energy: -40.861
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: 3, replica: 4
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -512.697310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.697310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.050127 (E_RNA)
where:
Base-Base interactions energy: -354.155
where: short stacking energy: -149.124
Base-Backbone interact. energy: 0.112
local terms energy: -159.007313
where:
bonds (distance) C4'-P energy: -24.822
bonds (distance) P-C4' energy: -29.948
flat angles C4'-P-C4' energy: -33.465
flat angles P-C4'-P energy: -24.726
tors. eta vs tors. theta energy: -46.046
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: 4, replica: 1
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -520.949133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.949133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.509614 (E_RNA)
where:
Base-Base interactions energy: -357.207
where: short stacking energy: -142.952
Base-Backbone interact. energy: -1.211
local terms energy: -163.091255
where:
bonds (distance) C4'-P energy: -32.305
bonds (distance) P-C4' energy: -24.522
flat angles C4'-P-C4' energy: -37.256
flat angles P-C4'-P energy: -24.218
tors. eta vs tors. theta energy: -44.792
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -482.607751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.607751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.191676 (E_RNA)
where:
Base-Base interactions energy: -320.349
where: short stacking energy: -126.958
Base-Backbone interact. energy: -0.526
local terms energy: -162.316673
where:
bonds (distance) C4'-P energy: -29.268
bonds (distance) P-C4' energy: -35.252
flat angles C4'-P-C4' energy: -37.104
flat angles P-C4'-P energy: -24.540
tors. eta vs tors. theta energy: -36.151
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -487.288029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.288029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.527200 (E_RNA)
where:
Base-Base interactions energy: -339.783
where: short stacking energy: -143.160
Base-Backbone interact. energy: -1.056
local terms energy: -146.688761
where:
bonds (distance) C4'-P energy: -26.407
bonds (distance) P-C4' energy: -29.813
flat angles C4'-P-C4' energy: -33.352
flat angles P-C4'-P energy: -18.554
tors. eta vs tors. theta energy: -38.563
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: 7, replica: 8
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -478.479481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.479481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.663716 (E_RNA)
where:
Base-Base interactions energy: -322.234
where: short stacking energy: -130.742
Base-Backbone interact. energy: 0.896
local terms energy: -157.325372
where:
bonds (distance) C4'-P energy: -31.078
bonds (distance) P-C4' energy: -33.360
flat angles C4'-P-C4' energy: -34.662
flat angles P-C4'-P energy: -25.045
tors. eta vs tors. theta energy: -33.180
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: 6
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -461.460960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.460960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.619553 (E_RNA)
where:
Base-Base interactions energy: -321.518
where: short stacking energy: -123.881
Base-Backbone interact. energy: -0.873
local terms energy: -140.228162
where:
bonds (distance) C4'-P energy: -23.996
bonds (distance) P-C4' energy: -24.765
flat angles C4'-P-C4' energy: -35.773
flat angles P-C4'-P energy: -18.453
tors. eta vs tors. theta energy: -37.241
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: 9, replica: 9
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -422.852275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.852275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.286625 (E_RNA)
where:
Base-Base interactions energy: -303.930
where: short stacking energy: -117.225
Base-Backbone interact. energy: -1.271
local terms energy: -119.086204
where:
bonds (distance) C4'-P energy: -23.045
bonds (distance) P-C4' energy: -20.886
flat angles C4'-P-C4' energy: -22.763
flat angles P-C4'-P energy: -22.142
tors. eta vs tors. theta energy: -30.251
Dist. restrs. and SS energy: 1.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -431.173229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.173229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.594724 (E_RNA)
where:
Base-Base interactions energy: -301.257
where: short stacking energy: -107.683
Base-Backbone interact. energy: -0.727
local terms energy: -129.610687
where:
bonds (distance) C4'-P energy: -24.416
bonds (distance) P-C4' energy: -31.592
flat angles C4'-P-C4' energy: -27.560
flat angles P-C4'-P energy: -15.596
tors. eta vs tors. theta energy: -30.446
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: 1, replica: 10
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -554.013965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.013965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.586439 (E_RNA)
where:
Base-Base interactions energy: -380.140
where: short stacking energy: -147.678
Base-Backbone interact. energy: -1.439
local terms energy: -173.007078
where:
bonds (distance) C4'-P energy: -33.215
bonds (distance) P-C4' energy: -32.636
flat angles C4'-P-C4' energy: -37.771
flat angles P-C4'-P energy: -24.322
tors. eta vs tors. theta energy: -45.062
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: 2, replica: 7
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -523.227274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.227274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.569025 (E_RNA)
where:
Base-Base interactions energy: -369.014
where: short stacking energy: -156.877
Base-Backbone interact. energy: -0.875
local terms energy: -153.679965
where:
bonds (distance) C4'-P energy: -28.157
bonds (distance) P-C4' energy: -26.288
flat angles C4'-P-C4' energy: -35.411
flat angles P-C4'-P energy: -20.838
tors. eta vs tors. theta energy: -42.986
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -500.630213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.630213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.995691 (E_RNA)
where:
Base-Base interactions energy: -346.850
where: short stacking energy: -144.020
Base-Backbone interact. energy: 0.262
local terms energy: -154.408015
where:
bonds (distance) C4'-P energy: -29.722
bonds (distance) P-C4' energy: -36.592
flat angles C4'-P-C4' energy: -34.831
flat angles P-C4'-P energy: -16.041
tors. eta vs tors. theta energy: -37.221
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: 1
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -532.004083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.004083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.850436 (E_RNA)
where:
Base-Base interactions energy: -373.229
where: short stacking energy: -144.672
Base-Backbone interact. energy: -0.337
local terms energy: -159.285158
where:
bonds (distance) C4'-P energy: -28.589
bonds (distance) P-C4' energy: -31.136
flat angles C4'-P-C4' energy: -34.544
flat angles P-C4'-P energy: -19.785
tors. eta vs tors. theta energy: -45.230
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: 5, replica: 2
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -471.429906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.429906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.976734 (E_RNA)
where:
Base-Base interactions energy: -321.200
where: short stacking energy: -127.736
Base-Backbone interact. energy: -0.633
local terms energy: -152.143682
where:
bonds (distance) C4'-P energy: -34.119
bonds (distance) P-C4' energy: -25.341
flat angles C4'-P-C4' energy: -33.836
flat angles P-C4'-P energy: -17.850
tors. eta vs tors. theta energy: -40.998
Dist. restrs. and SS energy: 2.547 (S_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: 239
Temperature: 1.150000
Total energy: -469.728004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.728004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.975655 (E_RNA)
where:
Base-Base interactions energy: -327.324
where: short stacking energy: -127.100
Base-Backbone interact. energy: 0.031
local terms energy: -142.682247
where:
bonds (distance) C4'-P energy: -33.102
bonds (distance) P-C4' energy: -27.044
flat angles C4'-P-C4' energy: -32.819
flat angles P-C4'-P energy: -23.739
tors. eta vs tors. theta energy: -25.978
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -444.526329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.526329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.979131 (E_RNA)
where:
Base-Base interactions energy: -313.488
where: short stacking energy: -128.403
Base-Backbone interact. energy: 0.188
local terms energy: -131.679452
where:
bonds (distance) C4'-P energy: -19.805
bonds (distance) P-C4' energy: -27.064
flat angles C4'-P-C4' energy: -33.724
flat angles P-C4'-P energy: -18.230
tors. eta vs tors. theta energy: -32.856
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -456.999063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.999063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.503149 (E_RNA)
where:
Base-Base interactions energy: -336.571
where: short stacking energy: -142.970
Base-Backbone interact. energy: 1.410
local terms energy: -123.342077
where:
bonds (distance) C4'-P energy: -17.926
bonds (distance) P-C4' energy: -27.421
flat angles C4'-P-C4' energy: -29.154
flat angles P-C4'-P energy: -11.124
tors. eta vs tors. theta energy: -37.717
Dist. restrs. and SS energy: 1.504 (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: 239
Temperature: 1.300000
Total energy: -437.519692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.519692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.900028 (E_RNA)
where:
Base-Base interactions energy: -308.020
where: short stacking energy: -119.505
Base-Backbone interact. energy: -1.063
local terms energy: -128.817305
where:
bonds (distance) C4'-P energy: -34.813
bonds (distance) P-C4' energy: -30.393
flat angles C4'-P-C4' energy: -23.354
flat angles P-C4'-P energy: -15.661
tors. eta vs tors. theta energy: -24.597
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -430.682615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.682615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.899433 (E_RNA)
where:
Base-Base interactions energy: -304.498
where: short stacking energy: -102.786
Base-Backbone interact. energy: 2.455
local terms energy: -128.856326
where:
bonds (distance) C4'-P energy: -25.930
bonds (distance) P-C4' energy: -26.141
flat angles C4'-P-C4' energy: -31.461
flat angles P-C4'-P energy: -18.822
tors. eta vs tors. theta energy: -26.503
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: 1, replica: 7
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -546.476457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.476457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.651827 (E_RNA)
where:
Base-Base interactions energy: -369.899
where: short stacking energy: -146.588
Base-Backbone interact. energy: -0.438
local terms energy: -176.314548
where:
bonds (distance) C4'-P energy: -35.545
bonds (distance) P-C4' energy: -34.442
flat angles C4'-P-C4' energy: -36.278
flat angles P-C4'-P energy: -24.867
tors. eta vs tors. theta energy: -45.183
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -536.020114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.020114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.724865 (E_RNA)
where:
Base-Base interactions energy: -367.560
where: short stacking energy: -146.316
Base-Backbone interact. energy: -0.555
local terms energy: -168.610415
where:
bonds (distance) C4'-P energy: -32.863
bonds (distance) P-C4' energy: -35.040
flat angles C4'-P-C4' energy: -37.433
flat angles P-C4'-P energy: -22.592
tors. eta vs tors. theta energy: -40.682
Dist. restrs. and SS energy: 0.705 (S_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: -518.337696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.337696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.957481 (E_RNA)
where:
Base-Base interactions energy: -354.945
where: short stacking energy: -141.407
Base-Backbone interact. energy: -1.284
local terms energy: -162.728384
where:
bonds (distance) C4'-P energy: -29.782
bonds (distance) P-C4' energy: -35.622
flat angles C4'-P-C4' energy: -31.242
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -43.695
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -503.548461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.548461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.992856 (E_RNA)
where:
Base-Base interactions energy: -342.150
where: short stacking energy: -145.208
Base-Backbone interact. energy: -0.055
local terms energy: -161.787202
where:
bonds (distance) C4'-P energy: -37.573
bonds (distance) P-C4' energy: -32.876
flat angles C4'-P-C4' energy: -33.545
flat angles P-C4'-P energy: -22.674
tors. eta vs tors. theta energy: -35.118
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -479.016795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.016795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.808937 (E_RNA)
where:
Base-Base interactions energy: -339.865
where: short stacking energy: -130.171
Base-Backbone interact. energy: -0.203
local terms energy: -140.741618
where:
bonds (distance) C4'-P energy: -27.831
bonds (distance) P-C4' energy: -28.043
flat angles C4'-P-C4' energy: -34.429
flat angles P-C4'-P energy: -17.616
tors. eta vs tors. theta energy: -32.823
Dist. restrs. and SS energy: 1.792 (S_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: 240
Temperature: 1.150000
Total energy: -460.259664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.259664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.956344 (E_RNA)
where:
Base-Base interactions energy: -321.098
where: short stacking energy: -120.481
Base-Backbone interact. energy: 0.223
local terms energy: -140.081896
where:
bonds (distance) C4'-P energy: -36.899
bonds (distance) P-C4' energy: -24.431
flat angles C4'-P-C4' energy: -31.549
flat angles P-C4'-P energy: -15.450
tors. eta vs tors. theta energy: -31.754
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -473.130720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.130720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.210315 (E_RNA)
where:
Base-Base interactions energy: -322.835
where: short stacking energy: -120.833
Base-Backbone interact. energy: -1.390
local terms energy: -153.985504
where:
bonds (distance) C4'-P energy: -32.673
bonds (distance) P-C4' energy: -34.499
flat angles C4'-P-C4' energy: -28.357
flat angles P-C4'-P energy: -20.702
tors. eta vs tors. theta energy: -37.755
Dist. restrs. and SS energy: 5.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -462.527064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.527064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.687285 (E_RNA)
where:
Base-Base interactions energy: -329.159
where: short stacking energy: -126.105
Base-Backbone interact. energy: -1.238
local terms energy: -132.290661
where:
bonds (distance) C4'-P energy: -31.869
bonds (distance) P-C4' energy: -28.320
flat angles C4'-P-C4' energy: -25.565
flat angles P-C4'-P energy: -7.559
tors. eta vs tors. theta energy: -38.978
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: 3
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -435.172474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.172474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.596832 (E_RNA)
where:
Base-Base interactions energy: -306.495
where: short stacking energy: -118.945
Base-Backbone interact. energy: -0.352
local terms energy: -128.748985
where:
bonds (distance) C4'-P energy: -21.393
bonds (distance) P-C4' energy: -29.914
flat angles C4'-P-C4' energy: -33.607
flat angles P-C4'-P energy: -12.204
tors. eta vs tors. theta energy: -31.631
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: 240
Temperature: 1.350000
Total energy: -405.510315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.510315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.343518 (E_RNA)
where:
Base-Base interactions energy: -297.975
where: short stacking energy: -113.477
Base-Backbone interact. energy: -1.271
local terms energy: -108.097078
where:
bonds (distance) C4'-P energy: -20.441
bonds (distance) P-C4' energy: -20.548
flat angles C4'-P-C4' energy: -28.290
flat angles P-C4'-P energy: -9.910
tors. eta vs tors. theta energy: -28.908
Dist. restrs. and SS energy: 1.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -547.221748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.221748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.603240 (E_RNA)
where:
Base-Base interactions energy: -376.247
where: short stacking energy: -155.644
Base-Backbone interact. energy: -0.451
local terms energy: -170.905493
where:
bonds (distance) C4'-P energy: -37.727
bonds (distance) P-C4' energy: -31.322
flat angles C4'-P-C4' energy: -35.621
flat angles P-C4'-P energy: -20.457
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: 2, replica: 10
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -529.131148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.131148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.407697 (E_RNA)
where:
Base-Base interactions energy: -369.521
where: short stacking energy: -149.038
Base-Backbone interact. energy: -1.241
local terms energy: -159.645189
where:
bonds (distance) C4'-P energy: -31.632
bonds (distance) P-C4' energy: -31.372
flat angles C4'-P-C4' energy: -36.592
flat angles P-C4'-P energy: -19.160
tors. eta vs tors. theta energy: -40.889
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -540.127297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.127297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.401144 (E_RNA)
where:
Base-Base interactions energy: -372.019
where: short stacking energy: -153.860
Base-Backbone interact. energy: -0.689
local terms energy: -168.692751
where:
bonds (distance) C4'-P energy: -29.310
bonds (distance) P-C4' energy: -30.471
flat angles C4'-P-C4' energy: -39.047
flat angles P-C4'-P energy: -22.803
tors. eta vs tors. theta energy: -47.063
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: 4, replica: 2
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -494.869957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.869957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.236802 (E_RNA)
where:
Base-Base interactions energy: -344.151
where: short stacking energy: -144.534
Base-Backbone interact. energy: -0.730
local terms energy: -152.355307
where:
bonds (distance) C4'-P energy: -26.615
bonds (distance) P-C4' energy: -35.451
flat angles C4'-P-C4' energy: -31.330
flat angles P-C4'-P energy: -21.696
tors. eta vs tors. theta energy: -37.264
Dist. restrs. and SS energy: 2.367 (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: 4
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -505.332269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.332269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.616311 (E_RNA)
where:
Base-Base interactions energy: -353.561
where: short stacking energy: -150.147
Base-Backbone interact. energy: -0.010
local terms energy: -152.045410
where:
bonds (distance) C4'-P energy: -29.562
bonds (distance) P-C4' energy: -29.641
flat angles C4'-P-C4' energy: -32.342
flat angles P-C4'-P energy: -19.799
tors. eta vs tors. theta energy: -40.701
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -484.352553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.352553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.976369 (E_RNA)
where:
Base-Base interactions energy: -345.927
where: short stacking energy: -124.497
Base-Backbone interact. energy: -1.781
local terms energy: -137.268027
where:
bonds (distance) C4'-P energy: -17.550
bonds (distance) P-C4' energy: -32.525
flat angles C4'-P-C4' energy: -33.418
flat angles P-C4'-P energy: -17.934
tors. eta vs tors. theta energy: -35.841
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -473.952467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.952467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.270743 (E_RNA)
where:
Base-Base interactions energy: -324.514
where: short stacking energy: -127.278
Base-Backbone interact. energy: -1.469
local terms energy: -148.287773
where:
bonds (distance) C4'-P energy: -31.572
bonds (distance) P-C4' energy: -24.499
flat angles C4'-P-C4' energy: -31.525
flat angles P-C4'-P energy: -21.815
tors. eta vs tors. theta energy: -38.877
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: 3
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -447.093702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.093702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.630293 (E_RNA)
where:
Base-Base interactions energy: -318.139
where: short stacking energy: -118.934
Base-Backbone interact. energy: 3.617
local terms energy: -133.108835
where:
bonds (distance) C4'-P energy: -32.005
bonds (distance) P-C4' energy: -29.804
flat angles C4'-P-C4' energy: -30.272
flat angles P-C4'-P energy: -9.306
tors. eta vs tors. theta energy: -31.722
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -462.904911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.904911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.336826 (E_RNA)
where:
Base-Base interactions energy: -311.607
where: short stacking energy: -125.422
Base-Backbone interact. energy: -0.632
local terms energy: -151.097011
where:
bonds (distance) C4'-P energy: -34.133
bonds (distance) P-C4' energy: -27.499
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -20.742
tors. eta vs tors. theta energy: -36.932
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: 9
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -415.214685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.214685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.712366 (E_RNA)
where:
Base-Base interactions energy: -308.221
where: short stacking energy: -109.539
Base-Backbone interact. energy: -1.620
local terms energy: -105.871299
where:
bonds (distance) C4'-P energy: -23.298
bonds (distance) P-C4' energy: -23.049
flat angles C4'-P-C4' energy: -25.105
flat angles P-C4'-P energy: -12.638
tors. eta vs tors. theta energy: -21.781
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: 1, replica: 7
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -536.673277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.673277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.925922 (E_RNA)
where:
Base-Base interactions energy: -373.234
where: short stacking energy: -155.693
Base-Backbone interact. energy: -0.570
local terms energy: -163.121678
where:
bonds (distance) C4'-P energy: -34.710
bonds (distance) P-C4' energy: -26.665
flat angles C4'-P-C4' energy: -35.949
flat angles P-C4'-P energy: -21.754
tors. eta vs tors. theta energy: -44.043
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -542.134390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.134390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.752395 (E_RNA)
where:
Base-Base interactions energy: -376.424
where: short stacking energy: -154.665
Base-Backbone interact. energy: -0.524
local terms energy: -165.805052
where:
bonds (distance) C4'-P energy: -32.354
bonds (distance) P-C4' energy: -31.710
flat angles C4'-P-C4' energy: -35.658
flat angles P-C4'-P energy: -20.421
tors. eta vs tors. theta energy: -45.662
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -520.525460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.525460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.661748 (E_RNA)
where:
Base-Base interactions energy: -363.072
where: short stacking energy: -144.010
Base-Backbone interact. energy: -0.306
local terms energy: -157.283813
where:
bonds (distance) C4'-P energy: -29.165
bonds (distance) P-C4' energy: -30.036
flat angles C4'-P-C4' energy: -33.156
flat angles P-C4'-P energy: -19.713
tors. eta vs tors. theta energy: -45.214
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -497.192318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.192318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.963035 (E_RNA)
where:
Base-Base interactions energy: -349.867
where: short stacking energy: -139.532
Base-Backbone interact. energy: -0.845
local terms energy: -150.251589
where:
bonds (distance) C4'-P energy: -26.988
bonds (distance) P-C4' energy: -34.618
flat angles C4'-P-C4' energy: -33.716
flat angles P-C4'-P energy: -19.006
tors. eta vs tors. theta energy: -35.924
Dist. restrs. and SS energy: 3.771 (S_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: 242
Temperature: 1.100000
Total energy: -506.948691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.948691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.080650 (E_RNA)
where:
Base-Base interactions energy: -359.205
where: short stacking energy: -140.146
Base-Backbone interact. energy: -0.643
local terms energy: -147.232375
where:
bonds (distance) C4'-P energy: -23.869
bonds (distance) P-C4' energy: -33.873
flat angles C4'-P-C4' energy: -32.317
flat angles P-C4'-P energy: -22.879
tors. eta vs tors. theta energy: -34.294
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -485.047237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.047237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.000944 (E_RNA)
where:
Base-Base interactions energy: -328.369
where: short stacking energy: -118.602
Base-Backbone interact. energy: -1.347
local terms energy: -156.284086
where:
bonds (distance) C4'-P energy: -31.299
bonds (distance) P-C4' energy: -34.314
flat angles C4'-P-C4' energy: -27.199
flat angles P-C4'-P energy: -23.064
tors. eta vs tors. theta energy: -40.408
Dist. restrs. and SS energy: 0.954 (S_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: 242
Temperature: 1.200000
Total energy: -454.597717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.597717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.401432 (E_RNA)
where:
Base-Base interactions energy: -313.662
where: short stacking energy: -116.578
Base-Backbone interact. energy: 1.377
local terms energy: -143.116132
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -30.339
flat angles C4'-P-C4' energy: -26.110
flat angles P-C4'-P energy: -27.819
tors. eta vs tors. theta energy: -32.575
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: 8, replica: 5
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -448.258347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.258347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.994918 (E_RNA)
where:
Base-Base interactions energy: -318.611
where: short stacking energy: -131.076
Base-Backbone interact. energy: 0.697
local terms energy: -131.080958
where:
bonds (distance) C4'-P energy: -19.450
bonds (distance) P-C4' energy: -29.916
flat angles C4'-P-C4' energy: -25.947
flat angles P-C4'-P energy: -17.952
tors. eta vs tors. theta energy: -37.815
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: 9, replica: 8
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -460.560019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.560019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.850950 (E_RNA)
where:
Base-Base interactions energy: -324.401
where: short stacking energy: -115.965
Base-Backbone interact. energy: -1.534
local terms energy: -134.916621
where:
bonds (distance) C4'-P energy: -25.625
bonds (distance) P-C4' energy: -25.326
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -18.852
tors. eta vs tors. theta energy: -36.455
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: 10, replica: 9
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -424.074032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.074032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.130520 (E_RNA)
where:
Base-Base interactions energy: -296.986
where: short stacking energy: -113.887
Base-Backbone interact. energy: 1.420
local terms energy: -129.564257
where:
bonds (distance) C4'-P energy: -20.683
bonds (distance) P-C4' energy: -25.467
flat angles C4'-P-C4' energy: -28.974
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -32.501
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: 7
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -546.059819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.059819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.783064 (E_RNA)
where:
Base-Base interactions energy: -387.443
where: short stacking energy: -157.106
Base-Backbone interact. energy: 0.812
local terms energy: -160.152675
where:
bonds (distance) C4'-P energy: -35.529
bonds (distance) P-C4' energy: -32.450
flat angles C4'-P-C4' energy: -34.972
flat angles P-C4'-P energy: -17.586
tors. eta vs tors. theta energy: -39.616
Dist. restrs. and SS energy: 0.723 (S_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: 243
Temperature: 0.950000
Total energy: -533.843023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.843023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.344588 (E_RNA)
where:
Base-Base interactions energy: -373.556
where: short stacking energy: -148.861
Base-Backbone interact. energy: -0.609
local terms energy: -160.179340
where:
bonds (distance) C4'-P energy: -35.843
bonds (distance) P-C4' energy: -33.293
flat angles C4'-P-C4' energy: -33.295
flat angles P-C4'-P energy: -13.906
tors. eta vs tors. theta energy: -43.842
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: 3, replica: 10
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -520.016148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.016148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.475215 (E_RNA)
where:
Base-Base interactions energy: -349.847
where: short stacking energy: -138.907
Base-Backbone interact. energy: -1.335
local terms energy: -169.292796
where:
bonds (distance) C4'-P energy: -32.329
bonds (distance) P-C4' energy: -35.963
flat angles C4'-P-C4' energy: -34.836
flat angles P-C4'-P energy: -24.033
tors. eta vs tors. theta energy: -42.131
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: 4, replica: 4
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -513.982762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.982762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.229078 (E_RNA)
where:
Base-Base interactions energy: -354.650
where: short stacking energy: -154.455
Base-Backbone interact. energy: -0.754
local terms energy: -158.824566
where:
bonds (distance) C4'-P energy: -28.345
bonds (distance) P-C4' energy: -36.869
flat angles C4'-P-C4' energy: -34.907
flat angles P-C4'-P energy: -16.835
tors. eta vs tors. theta energy: -41.868
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: 2
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -483.727539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.727539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.673116 (E_RNA)
where:
Base-Base interactions energy: -336.287
where: short stacking energy: -130.578
Base-Backbone interact. energy: -1.582
local terms energy: -150.803788
where:
bonds (distance) C4'-P energy: -33.720
bonds (distance) P-C4' energy: -28.891
flat angles C4'-P-C4' energy: -33.431
flat angles P-C4'-P energy: -21.693
tors. eta vs tors. theta energy: -33.068
Dist. restrs. and SS energy: 4.946 (S_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: 243
Temperature: 1.150000
Total energy: -490.667635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.667635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.849652 (E_RNA)
where:
Base-Base interactions energy: -341.907
where: short stacking energy: -132.743
Base-Backbone interact. energy: -0.635
local terms energy: -148.307506
where:
bonds (distance) C4'-P energy: -30.321
bonds (distance) P-C4' energy: -29.333
flat angles C4'-P-C4' energy: -34.745
flat angles P-C4'-P energy: -19.718
tors. eta vs tors. theta energy: -34.192
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: 6
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -473.611834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.611834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.289666 (E_RNA)
where:
Base-Base interactions energy: -328.095
where: short stacking energy: -131.065
Base-Backbone interact. energy: -0.839
local terms energy: -145.355739
where:
bonds (distance) C4'-P energy: -23.729
bonds (distance) P-C4' energy: -29.648
flat angles C4'-P-C4' energy: -33.639
flat angles P-C4'-P energy: -16.749
tors. eta vs tors. theta energy: -41.590
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: 8, replica: 8
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -460.977566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.977566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.281262 (E_RNA)
where:
Base-Base interactions energy: -328.294
where: short stacking energy: -130.062
Base-Backbone interact. energy: -0.714
local terms energy: -132.273021
where:
bonds (distance) C4'-P energy: -26.822
bonds (distance) P-C4' energy: -28.048
flat angles C4'-P-C4' energy: -27.846
flat angles P-C4'-P energy: -17.137
tors. eta vs tors. theta energy: -32.421
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: 243
Temperature: 1.300000
Total energy: -432.305295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.305295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.580801 (E_RNA)
where:
Base-Base interactions energy: -316.581
where: short stacking energy: -118.341
Base-Backbone interact. energy: -0.888
local terms energy: -115.112285
where:
bonds (distance) C4'-P energy: -23.861
bonds (distance) P-C4' energy: -17.074
flat angles C4'-P-C4' energy: -26.318
flat angles P-C4'-P energy: -19.886
tors. eta vs tors. theta energy: -27.973
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -415.089531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.089531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.590854 (E_RNA)
where:
Base-Base interactions energy: -279.403
where: short stacking energy: -107.977
Base-Backbone interact. energy: -1.046
local terms energy: -135.142043
where:
bonds (distance) C4'-P energy: -29.174
bonds (distance) P-C4' energy: -20.123
flat angles C4'-P-C4' energy: -33.102
flat angles P-C4'-P energy: -20.557
tors. eta vs tors. theta energy: -32.186
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: 1, replica: 1
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -544.674045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.674045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.442211 (E_RNA)
where:
Base-Base interactions energy: -378.051
where: short stacking energy: -155.766
Base-Backbone interact. energy: -0.470
local terms energy: -166.920688
where:
bonds (distance) C4'-P energy: -32.933
bonds (distance) P-C4' energy: -34.284
flat angles C4'-P-C4' energy: -32.824
flat angles P-C4'-P energy: -22.351
tors. eta vs tors. theta energy: -44.529
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: 2, replica: 7
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -534.270704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.270704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.856945 (E_RNA)
where:
Base-Base interactions energy: -367.377
where: short stacking energy: -150.868
Base-Backbone interact. energy: -0.767
local terms energy: -166.713678
where:
bonds (distance) C4'-P energy: -34.313
bonds (distance) P-C4' energy: -36.546
flat angles C4'-P-C4' energy: -32.207
flat angles P-C4'-P energy: -22.215
tors. eta vs tors. theta energy: -41.432
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: 3, replica: 10
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -525.252269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.252269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.630028 (E_RNA)
where:
Base-Base interactions energy: -361.313
where: short stacking energy: -153.158
Base-Backbone interact. energy: -0.946
local terms energy: -163.371019
where:
bonds (distance) C4'-P energy: -33.540
bonds (distance) P-C4' energy: -32.480
flat angles C4'-P-C4' energy: -32.050
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -43.363
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: 4, replica: 4
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -509.214459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.214459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.670839 (E_RNA)
where:
Base-Base interactions energy: -363.216
where: short stacking energy: -155.708
Base-Backbone interact. energy: 0.411
local terms energy: -146.865794
where:
bonds (distance) C4'-P energy: -24.808
bonds (distance) P-C4' energy: -32.317
flat angles C4'-P-C4' energy: -33.492
flat angles P-C4'-P energy: -14.112
tors. eta vs tors. theta energy: -42.137
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: 5, replica: 3
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -483.039313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.039313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.821066 (E_RNA)
where:
Base-Base interactions energy: -347.293
where: short stacking energy: -134.635
Base-Backbone interact. energy: -1.286
local terms energy: -135.241887
where:
bonds (distance) C4'-P energy: -30.932
bonds (distance) P-C4' energy: -22.143
flat angles C4'-P-C4' energy: -30.118
flat angles P-C4'-P energy: -18.307
tors. eta vs tors. theta energy: -33.741
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: 6, replica: 2
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -470.391992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.391992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.074351 (E_RNA)
where:
Base-Base interactions energy: -319.894
where: short stacking energy: -130.749
Base-Backbone interact. energy: -2.010
local terms energy: -153.170627
where:
bonds (distance) C4'-P energy: -31.077
bonds (distance) P-C4' energy: -31.349
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -30.415
tors. eta vs tors. theta energy: -32.990
Dist. restrs. and SS energy: 4.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -485.331267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.331267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.465972 (E_RNA)
where:
Base-Base interactions energy: -326.769
where: short stacking energy: -131.635
Base-Backbone interact. energy: -1.714
local terms energy: -156.983310
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -32.713
flat angles C4'-P-C4' energy: -36.926
flat angles P-C4'-P energy: -28.554
tors. eta vs tors. theta energy: -33.997
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: 8
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -475.148192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.148192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.680482 (E_RNA)
where:
Base-Base interactions energy: -321.210
where: short stacking energy: -126.485
Base-Backbone interact. energy: 0.434
local terms energy: -154.904842
where:
bonds (distance) C4'-P energy: -26.863
bonds (distance) P-C4' energy: -38.515
flat angles C4'-P-C4' energy: -26.987
flat angles P-C4'-P energy: -24.367
tors. eta vs tors. theta energy: -38.173
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: 9, replica: 5
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -443.647419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.647419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.807261 (E_RNA)
where:
Base-Base interactions energy: -306.391
where: short stacking energy: -113.463
Base-Backbone interact. energy: -0.475
local terms energy: -136.941192
where:
bonds (distance) C4'-P energy: -30.406
bonds (distance) P-C4' energy: -28.340
flat angles C4'-P-C4' energy: -28.040
flat angles P-C4'-P energy: -20.319
tors. eta vs tors. theta energy: -29.835
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -427.582244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.582244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.910576 (E_RNA)
where:
Base-Base interactions energy: -297.139
where: short stacking energy: -118.088
Base-Backbone interact. energy: -0.767
local terms energy: -130.005021
where:
bonds (distance) C4'-P energy: -17.860
bonds (distance) P-C4' energy: -25.204
flat angles C4'-P-C4' energy: -30.391
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -32.821
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: 1, replica: 1
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -543.444366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.444366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.545387 (E_RNA)
where:
Base-Base interactions energy: -379.954
where: short stacking energy: -157.226
Base-Backbone interact. energy: -0.891
local terms energy: -163.701142
where:
bonds (distance) C4'-P energy: -37.367
bonds (distance) P-C4' energy: -27.666
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -19.034
tors. eta vs tors. theta energy: -46.980
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: 2, replica: 10
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -528.053696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.053696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.297848 (E_RNA)
where:
Base-Base interactions energy: -358.710
where: short stacking energy: -141.313
Base-Backbone interact. energy: -0.454
local terms energy: -169.133946
where:
bonds (distance) C4'-P energy: -30.263
bonds (distance) P-C4' energy: -35.521
flat angles C4'-P-C4' energy: -36.736
flat angles P-C4'-P energy: -27.230
tors. eta vs tors. theta energy: -39.384
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: 3, replica: 7
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -509.864784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.864784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.942446 (E_RNA)
where:
Base-Base interactions energy: -367.357
where: short stacking energy: -140.926
Base-Backbone interact. energy: -0.525
local terms energy: -143.060824
where:
bonds (distance) C4'-P energy: -36.530
bonds (distance) P-C4' energy: -24.515
flat angles C4'-P-C4' energy: -24.671
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -32.814
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: 4, replica: 4
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -508.464446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.464446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.653768 (E_RNA)
where:
Base-Base interactions energy: -353.409
where: short stacking energy: -134.633
Base-Backbone interact. energy: 0.368
local terms energy: -155.612556
where:
bonds (distance) C4'-P energy: -32.114
bonds (distance) P-C4' energy: -30.914
flat angles C4'-P-C4' energy: -34.125
flat angles P-C4'-P energy: -26.126
tors. eta vs tors. theta energy: -32.334
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: 3
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -488.014793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.014793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.348064 (E_RNA)
where:
Base-Base interactions energy: -333.205
where: short stacking energy: -133.725
Base-Backbone interact. energy: -1.726
local terms energy: -153.417782
where:
bonds (distance) C4'-P energy: -29.517
bonds (distance) P-C4' energy: -34.489
flat angles C4'-P-C4' energy: -30.808
flat angles P-C4'-P energy: -23.342
tors. eta vs tors. theta energy: -35.261
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -479.135084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.135084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.434572 (E_RNA)
where:
Base-Base interactions energy: -329.063
where: short stacking energy: -134.018
Base-Backbone interact. energy: 0.162
local terms energy: -150.532957
where:
bonds (distance) C4'-P energy: -27.934
bonds (distance) P-C4' energy: -28.483
flat angles C4'-P-C4' energy: -33.527
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -37.500
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -444.656798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.656798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.804495 (E_RNA)
where:
Base-Base interactions energy: -299.928
where: short stacking energy: -104.451
Base-Backbone interact. energy: -0.806
local terms energy: -148.070734
where:
bonds (distance) C4'-P energy: -32.771
bonds (distance) P-C4' energy: -32.463
flat angles C4'-P-C4' energy: -31.650
flat angles P-C4'-P energy: -18.071
tors. eta vs tors. theta energy: -33.116
Dist. restrs. and SS energy: 4.148 (S_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: 245
Temperature: 1.250000
Total energy: -468.360418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.360418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.014718 (E_RNA)
where:
Base-Base interactions energy: -339.279
where: short stacking energy: -135.511
Base-Backbone interact. energy: -0.385
local terms energy: -129.350846
where:
bonds (distance) C4'-P energy: -29.547
bonds (distance) P-C4' energy: -15.709
flat angles C4'-P-C4' energy: -30.969
flat angles P-C4'-P energy: -15.721
tors. eta vs tors. theta energy: -37.405
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: 9, replica: 8
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -448.645624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.645624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.312120 (E_RNA)
where:
Base-Base interactions energy: -316.243
where: short stacking energy: -111.007
Base-Backbone interact. energy: -1.190
local terms energy: -131.879309
where:
bonds (distance) C4'-P energy: -26.113
bonds (distance) P-C4' energy: -26.158
flat angles C4'-P-C4' energy: -37.899
flat angles P-C4'-P energy: -12.276
tors. eta vs tors. theta energy: -29.434
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: 10, replica: 9
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -423.538780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.538780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.242233 (E_RNA)
where:
Base-Base interactions energy: -293.926
where: short stacking energy: -114.843
Base-Backbone interact. energy: -0.700
local terms energy: -129.616537
where:
bonds (distance) C4'-P energy: -27.720
bonds (distance) P-C4' energy: -29.007
flat angles C4'-P-C4' energy: -29.190
flat angles P-C4'-P energy: -14.774
tors. eta vs tors. theta energy: -28.926
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: 10
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -549.462413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.462413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.807647 (E_RNA)
where:
Base-Base interactions energy: -382.960
where: short stacking energy: -158.343
Base-Backbone interact. energy: -0.280
local terms energy: -166.567787
where:
bonds (distance) C4'-P energy: -30.640
bonds (distance) P-C4' energy: -34.140
flat angles C4'-P-C4' energy: -34.300
flat angles P-C4'-P energy: -23.484
tors. eta vs tors. theta energy: -44.004
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: 2, replica: 1
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -526.883808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.883808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.340796 (E_RNA)
where:
Base-Base interactions energy: -366.784
where: short stacking energy: -148.229
Base-Backbone interact. energy: -0.648
local terms energy: -159.909210
where:
bonds (distance) C4'-P energy: -33.704
bonds (distance) P-C4' energy: -30.771
flat angles C4'-P-C4' energy: -37.305
flat angles P-C4'-P energy: -16.659
tors. eta vs tors. theta energy: -41.470
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: 3, replica: 7
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -513.716021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.716021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.432885 (E_RNA)
where:
Base-Base interactions energy: -353.307
where: short stacking energy: -136.266
Base-Backbone interact. energy: -1.583
local terms energy: -159.543014
where:
bonds (distance) C4'-P energy: -31.363
bonds (distance) P-C4' energy: -35.144
flat angles C4'-P-C4' energy: -35.652
flat angles P-C4'-P energy: -22.999
tors. eta vs tors. theta energy: -34.385
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: 4, replica: 4
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -507.267730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.267730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.452949 (E_RNA)
where:
Base-Base interactions energy: -343.260
where: short stacking energy: -141.248
Base-Backbone interact. energy: -0.634
local terms energy: -163.558730
where:
bonds (distance) C4'-P energy: -29.598
bonds (distance) P-C4' energy: -37.293
flat angles C4'-P-C4' energy: -34.514
flat angles P-C4'-P energy: -21.010
tors. eta vs tors. theta energy: -41.145
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: 3
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -498.902944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.902944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.536027 (E_RNA)
where:
Base-Base interactions energy: -334.614
where: short stacking energy: -133.092
Base-Backbone interact. energy: -1.336
local terms energy: -163.585762
where:
bonds (distance) C4'-P energy: -34.167
bonds (distance) P-C4' energy: -35.123
flat angles C4'-P-C4' energy: -35.749
flat angles P-C4'-P energy: -17.741
tors. eta vs tors. theta energy: -40.805
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: 6, replica: 6
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -483.429806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.429806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.502767 (E_RNA)
where:
Base-Base interactions energy: -330.033
where: short stacking energy: -136.482
Base-Backbone interact. energy: -0.419
local terms energy: -154.049896
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -25.971
flat angles C4'-P-C4' energy: -36.878
flat angles P-C4'-P energy: -22.818
tors. eta vs tors. theta energy: -41.403
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -478.152529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.152529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.624319 (E_RNA)
where:
Base-Base interactions energy: -337.847
where: short stacking energy: -134.640
Base-Backbone interact. energy: -1.353
local terms energy: -139.424344
where:
bonds (distance) C4'-P energy: -26.216
bonds (distance) P-C4' energy: -27.877
flat angles C4'-P-C4' energy: -28.960
flat angles P-C4'-P energy: -19.000
tors. eta vs tors. theta energy: -37.372
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -453.871605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.871605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.097656 (E_RNA)
where:
Base-Base interactions energy: -311.827
where: short stacking energy: -122.724
Base-Backbone interact. energy: 0.881
local terms energy: -147.151466
where:
bonds (distance) C4'-P energy: -36.717
bonds (distance) P-C4' energy: -29.021
flat angles C4'-P-C4' energy: -33.477
flat angles P-C4'-P energy: -19.784
tors. eta vs tors. theta energy: -28.153
Dist. restrs. and SS energy: 4.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -443.103852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.103852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.546133 (E_RNA)
where:
Base-Base interactions energy: -312.744
where: short stacking energy: -111.237
Base-Backbone interact. energy: 0.188
local terms energy: -130.990077
where:
bonds (distance) C4'-P energy: -34.324
bonds (distance) P-C4' energy: -25.901
flat angles C4'-P-C4' energy: -22.482
flat angles P-C4'-P energy: -19.863
tors. eta vs tors. theta energy: -28.421
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -409.377097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.377097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.603460 (E_RNA)
where:
Base-Base interactions energy: -292.812
where: short stacking energy: -110.486
Base-Backbone interact. energy: -0.333
local terms energy: -117.458758
where:
bonds (distance) C4'-P energy: -24.625
bonds (distance) P-C4' energy: -30.935
flat angles C4'-P-C4' energy: -28.267
flat angles P-C4'-P energy: -9.059
tors. eta vs tors. theta energy: -24.572
Dist. restrs. and SS energy: 1.226 (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: 247
Temperature: 0.900000
Total energy: -555.374479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.374479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.829544 (E_RNA)
where:
Base-Base interactions energy: -376.995
where: short stacking energy: -155.371
Base-Backbone interact. energy: -0.892
local terms energy: -177.942131
where:
bonds (distance) C4'-P energy: -36.336
bonds (distance) P-C4' energy: -29.440
flat angles C4'-P-C4' energy: -42.884
flat angles P-C4'-P energy: -24.500
tors. eta vs tors. theta energy: -44.783
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: 2, replica: 1
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -521.907102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.907102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.377528 (E_RNA)
where:
Base-Base interactions energy: -364.611
where: short stacking energy: -147.841
Base-Backbone interact. energy: -0.241
local terms energy: -157.524609
where:
bonds (distance) C4'-P energy: -27.530
bonds (distance) P-C4' energy: -32.229
flat angles C4'-P-C4' energy: -32.509
flat angles P-C4'-P energy: -25.857
tors. eta vs tors. theta energy: -39.400
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: 3, replica: 7
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -513.327946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.327946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.724478 (E_RNA)
where:
Base-Base interactions energy: -366.919
where: short stacking energy: -142.864
Base-Backbone interact. energy: -0.477
local terms energy: -146.328617
where:
bonds (distance) C4'-P energy: -28.256
bonds (distance) P-C4' energy: -28.902
flat angles C4'-P-C4' energy: -34.635
flat angles P-C4'-P energy: -18.151
tors. eta vs tors. theta energy: -36.384
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -497.853321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.853321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.089806 (E_RNA)
where:
Base-Base interactions energy: -349.660
where: short stacking energy: -134.373
Base-Backbone interact. energy: 0.314
local terms energy: -148.743910
where:
bonds (distance) C4'-P energy: -28.735
bonds (distance) P-C4' energy: -29.071
flat angles C4'-P-C4' energy: -34.657
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -36.277
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: 4
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -500.308538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.308538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.832846 (E_RNA)
where:
Base-Base interactions energy: -350.753
where: short stacking energy: -149.968
Base-Backbone interact. energy: 0.604
local terms energy: -150.684016
where:
bonds (distance) C4'-P energy: -29.791
bonds (distance) P-C4' energy: -24.021
flat angles C4'-P-C4' energy: -33.270
flat angles P-C4'-P energy: -22.228
tors. eta vs tors. theta energy: -41.375
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: 247
Temperature: 1.150000
Total energy: -485.764348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.764348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.911673 (E_RNA)
where:
Base-Base interactions energy: -343.551
where: short stacking energy: -133.132
Base-Backbone interact. energy: -0.262
local terms energy: -142.098492
where:
bonds (distance) C4'-P energy: -32.708
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -16.982
tors. eta vs tors. theta energy: -32.678
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -457.191697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.191697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.740484 (E_RNA)
where:
Base-Base interactions energy: -314.751
where: short stacking energy: -112.187
Base-Backbone interact. energy: -1.184
local terms energy: -141.806215
where:
bonds (distance) C4'-P energy: -30.252
bonds (distance) P-C4' energy: -30.812
flat angles C4'-P-C4' energy: -28.916
flat angles P-C4'-P energy: -21.512
tors. eta vs tors. theta energy: -30.314
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -474.204339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.204339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.371910 (E_RNA)
where:
Base-Base interactions energy: -341.936
where: short stacking energy: -128.847
Base-Backbone interact. energy: -1.007
local terms energy: -131.429119
where:
bonds (distance) C4'-P energy: -30.146
bonds (distance) P-C4' energy: -28.355
flat angles C4'-P-C4' energy: -31.507
flat angles P-C4'-P energy: -16.414
tors. eta vs tors. theta energy: -25.007
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: 9, replica: 2
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -453.322326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.322326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.323390 (E_RNA)
where:
Base-Base interactions energy: -306.824
where: short stacking energy: -119.279
Base-Backbone interact. energy: -1.937
local terms energy: -147.562265
where:
bonds (distance) C4'-P energy: -28.600
bonds (distance) P-C4' energy: -32.258
flat angles C4'-P-C4' energy: -36.515
flat angles P-C4'-P energy: -15.075
tors. eta vs tors. theta energy: -35.114
Dist. restrs. and SS energy: 3.001 (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: 9
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -392.112904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.112904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.913895 (E_RNA)
where:
Base-Base interactions energy: -274.237
where: short stacking energy: -108.651
Base-Backbone interact. energy: -0.292
local terms energy: -118.384670
where:
bonds (distance) C4'-P energy: -25.940
bonds (distance) P-C4' energy: -22.195
flat angles C4'-P-C4' energy: -28.072
flat angles P-C4'-P energy: -17.807
tors. eta vs tors. theta energy: -24.371
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: 1, replica: 1
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -540.514146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.514146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.364625 (E_RNA)
where:
Base-Base interactions energy: -373.577
where: short stacking energy: -154.814
Base-Backbone interact. energy: 0.094
local terms energy: -167.881466
where:
bonds (distance) C4'-P energy: -33.759
bonds (distance) P-C4' energy: -35.577
flat angles C4'-P-C4' energy: -37.692
flat angles P-C4'-P energy: -25.743
tors. eta vs tors. theta energy: -35.111
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: 2, replica: 10
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -535.291488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.291488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.637372 (E_RNA)
where:
Base-Base interactions energy: -361.809
where: short stacking energy: -157.970
Base-Backbone interact. energy: 0.117
local terms energy: -173.945784
where:
bonds (distance) C4'-P energy: -28.336
bonds (distance) P-C4' energy: -32.072
flat angles C4'-P-C4' energy: -38.316
flat angles P-C4'-P energy: -27.070
tors. eta vs tors. theta energy: -48.152
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: 248
Temperature: 1.000000
Total energy: -529.612826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.612826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.044965 (E_RNA)
where:
Base-Base interactions energy: -370.986
where: short stacking energy: -152.804
Base-Backbone interact. energy: 1.317
local terms energy: -160.375846
where:
bonds (distance) C4'-P energy: -31.291
bonds (distance) P-C4' energy: -34.312
flat angles C4'-P-C4' energy: -37.219
flat angles P-C4'-P energy: -20.965
tors. eta vs tors. theta energy: -36.589
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: 4, replica: 7
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -496.011028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.011028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.541819 (E_RNA)
where:
Base-Base interactions energy: -346.190
where: short stacking energy: -136.794
Base-Backbone interact. energy: -0.833
local terms energy: -149.518445
where:
bonds (distance) C4'-P energy: -22.878
bonds (distance) P-C4' energy: -35.224
flat angles C4'-P-C4' energy: -33.485
flat angles P-C4'-P energy: -17.507
tors. eta vs tors. theta energy: -40.425
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -487.599743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.599743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.817189 (E_RNA)
where:
Base-Base interactions energy: -343.896
where: short stacking energy: -145.093
Base-Backbone interact. energy: -0.462
local terms energy: -143.458996
where:
bonds (distance) C4'-P energy: -30.539
bonds (distance) P-C4' energy: -27.662
flat angles C4'-P-C4' energy: -35.529
flat angles P-C4'-P energy: -14.959
tors. eta vs tors. theta energy: -34.770
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: 5
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -473.475321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.475321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.395432 (E_RNA)
where:
Base-Base interactions energy: -347.210
where: short stacking energy: -124.647
Base-Backbone interact. energy: 0.786
local terms energy: -127.971018
where:
bonds (distance) C4'-P energy: -26.420
bonds (distance) P-C4' energy: -17.122
flat angles C4'-P-C4' energy: -35.707
flat angles P-C4'-P energy: -21.374
tors. eta vs tors. theta energy: -27.347
Dist. restrs. and SS energy: 0.920 (S_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: 248
Temperature: 1.200000
Total energy: -463.026358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.026358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.391028 (E_RNA)
where:
Base-Base interactions energy: -320.678
where: short stacking energy: -123.877
Base-Backbone interact. energy: -0.564
local terms energy: -142.148359
where:
bonds (distance) C4'-P energy: -33.261
bonds (distance) P-C4' energy: -23.647
flat angles C4'-P-C4' energy: -33.023
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -28.878
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: 8, replica: 6
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -445.114033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.114033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.809184 (E_RNA)
where:
Base-Base interactions energy: -309.301
where: short stacking energy: -121.623
Base-Backbone interact. energy: -0.562
local terms energy: -135.945882
where:
bonds (distance) C4'-P energy: -24.458
bonds (distance) P-C4' energy: -35.993
flat angles C4'-P-C4' energy: -24.702
flat angles P-C4'-P energy: -18.157
tors. eta vs tors. theta energy: -32.635
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: 9, replica: 9
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -422.979916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.979916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.478754 (E_RNA)
where:
Base-Base interactions energy: -305.270
where: short stacking energy: -117.594
Base-Backbone interact. energy: 0.539
local terms energy: -118.747807
where:
bonds (distance) C4'-P energy: -17.714
bonds (distance) P-C4' energy: -24.891
flat angles C4'-P-C4' energy: -33.179
flat angles P-C4'-P energy: -16.922
tors. eta vs tors. theta energy: -26.042
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: 10, replica: 2
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -421.651755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.651755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.026168 (E_RNA)
where:
Base-Base interactions energy: -296.969
where: short stacking energy: -104.782
Base-Backbone interact. energy: 2.448
local terms energy: -129.504744
where:
bonds (distance) C4'-P energy: -26.827
bonds (distance) P-C4' energy: -30.027
flat angles C4'-P-C4' energy: -27.830
flat angles P-C4'-P energy: -17.181
tors. eta vs tors. theta energy: -27.639
Dist. restrs. and SS energy: 2.374 (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: 1
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -552.770607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.770607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.085076 (E_RNA)
where:
Base-Base interactions energy: -380.852
where: short stacking energy: -147.120
Base-Backbone interact. energy: -0.547
local terms energy: -171.686500
where:
bonds (distance) C4'-P energy: -31.712
bonds (distance) P-C4' energy: -34.367
flat angles C4'-P-C4' energy: -37.651
flat angles P-C4'-P energy: -24.396
tors. eta vs tors. theta energy: -43.560
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: 2, replica: 3
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -515.353806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.353806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.281606 (E_RNA)
where:
Base-Base interactions energy: -362.863
where: short stacking energy: -148.617
Base-Backbone interact. energy: 6.328
local terms energy: -159.745762
where:
bonds (distance) C4'-P energy: -31.921
bonds (distance) P-C4' energy: -40.099
flat angles C4'-P-C4' energy: -32.570
flat angles P-C4'-P energy: -18.927
tors. eta vs tors. theta energy: -36.228
Dist. restrs. and SS energy: 0.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -543.189347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.189347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.390563 (E_RNA)
where:
Base-Base interactions energy: -386.395
where: short stacking energy: -154.379
Base-Backbone interact. energy: 0.731
local terms energy: -157.725849
where:
bonds (distance) C4'-P energy: -25.013
bonds (distance) P-C4' energy: -31.100
flat angles C4'-P-C4' energy: -31.539
flat angles P-C4'-P energy: -24.950
tors. eta vs tors. theta energy: -45.123
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: 249
Temperature: 1.050000
Total energy: -488.034723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.034723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.411648 (E_RNA)
where:
Base-Base interactions energy: -333.198
where: short stacking energy: -128.134
Base-Backbone interact. energy: -0.966
local terms energy: -154.247535
where:
bonds (distance) C4'-P energy: -25.031
bonds (distance) P-C4' energy: -36.488
flat angles C4'-P-C4' energy: -34.555
flat angles P-C4'-P energy: -22.500
tors. eta vs tors. theta energy: -35.673
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -495.102792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.102792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.947037 (E_RNA)
where:
Base-Base interactions energy: -337.678
where: short stacking energy: -148.468
Base-Backbone interact. energy: -0.299
local terms energy: -157.969122
where:
bonds (distance) C4'-P energy: -38.616
bonds (distance) P-C4' energy: -34.466
flat angles C4'-P-C4' energy: -26.662
flat angles P-C4'-P energy: -22.161
tors. eta vs tors. theta energy: -36.063
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -471.050230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.050230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.227246 (E_RNA)
where:
Base-Base interactions energy: -341.481
where: short stacking energy: -131.008
Base-Backbone interact. energy: -1.183
local terms energy: -128.563033
where:
bonds (distance) C4'-P energy: -32.017
bonds (distance) P-C4' energy: -25.632
flat angles C4'-P-C4' energy: -26.372
flat angles P-C4'-P energy: -14.083
tors. eta vs tors. theta energy: -30.459
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -477.645176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.645176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.293867 (E_RNA)
where:
Base-Base interactions energy: -327.296
where: short stacking energy: -132.228
Base-Backbone interact. energy: -1.122
local terms energy: -149.875646
where:
bonds (distance) C4'-P energy: -26.313
bonds (distance) P-C4' energy: -33.682
flat angles C4'-P-C4' energy: -34.741
flat angles P-C4'-P energy: -20.715
tors. eta vs tors. theta energy: -34.424
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: 8, replica: 9
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -450.047638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.047638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.640458 (E_RNA)
where:
Base-Base interactions energy: -314.906
where: short stacking energy: -119.311
Base-Backbone interact. energy: -0.182
local terms energy: -136.552194
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -18.866
flat angles C4'-P-C4' energy: -28.274
flat angles P-C4'-P energy: -23.781
tors. eta vs tors. theta energy: -36.380
Dist. restrs. and SS energy: 1.593 (S_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: 249
Temperature: 1.300000
Total energy: -429.018847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.018847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.336403 (E_RNA)
where:
Base-Base interactions energy: -302.552
where: short stacking energy: -115.945
Base-Backbone interact. energy: -1.436
local terms energy: -125.348434
where:
bonds (distance) C4'-P energy: -22.176
bonds (distance) P-C4' energy: -30.888
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -19.618
tors. eta vs tors. theta energy: -20.947
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: 2
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -413.592370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.592370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.704742 (E_RNA)
where:
Base-Base interactions energy: -292.064
where: short stacking energy: -114.585
Base-Backbone interact. energy: -1.077
local terms energy: -123.564184
where:
bonds (distance) C4'-P energy: -28.589
bonds (distance) P-C4' energy: -27.301
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -14.827
tors. eta vs tors. theta energy: -23.461
Dist. restrs. and SS energy: 3.112 (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: 250
Temperature: 0.900000
Total energy: -527.120497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.120497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.472135 (E_RNA)
where:
Base-Base interactions energy: -362.399
where: short stacking energy: -148.441
Base-Backbone interact. energy: -0.736
local terms energy: -164.337277
where:
bonds (distance) C4'-P energy: -32.403
bonds (distance) P-C4' energy: -37.376
flat angles C4'-P-C4' energy: -28.872
flat angles P-C4'-P energy: -26.116
tors. eta vs tors. theta energy: -39.571
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: 2, replica: 3
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -518.479318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.479318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.834110 (E_RNA)
where:
Base-Base interactions energy: -349.448
where: short stacking energy: -147.452
Base-Backbone interact. energy: -2.480
local terms energy: -166.905693
where:
bonds (distance) C4'-P energy: -34.116
bonds (distance) P-C4' energy: -33.999
flat angles C4'-P-C4' energy: -31.705
flat angles P-C4'-P energy: -27.465
tors. eta vs tors. theta energy: -39.621
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: 3, replica: 10
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -525.839097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.839097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.355992 (E_RNA)
where:
Base-Base interactions energy: -358.568
where: short stacking energy: -147.765
Base-Backbone interact. energy: -1.061
local terms energy: -166.727514
where:
bonds (distance) C4'-P energy: -34.905
bonds (distance) P-C4' energy: -36.218
flat angles C4'-P-C4' energy: -34.721
flat angles P-C4'-P energy: -18.162
tors. eta vs tors. theta energy: -42.723
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: 4, replica: 7
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -502.926024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.926024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.490082 (E_RNA)
where:
Base-Base interactions energy: -352.712
where: short stacking energy: -138.415
Base-Backbone interact. energy: 2.085
local terms energy: -152.862697
where:
bonds (distance) C4'-P energy: -34.149
bonds (distance) P-C4' energy: -22.327
flat angles C4'-P-C4' energy: -32.547
flat angles P-C4'-P energy: -18.886
tors. eta vs tors. theta energy: -44.954
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -470.593008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.593008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.358245 (E_RNA)
where:
Base-Base interactions energy: -325.187
where: short stacking energy: -116.969
Base-Backbone interact. energy: -0.342
local terms energy: -145.828703
where:
bonds (distance) C4'-P energy: -35.811
bonds (distance) P-C4' energy: -35.183
flat angles C4'-P-C4' energy: -35.114
flat angles P-C4'-P energy: -15.048
tors. eta vs tors. theta energy: -24.672
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: 6, replica: 8
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -486.299838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.299838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.671079 (E_RNA)
where:
Base-Base interactions energy: -333.056
where: short stacking energy: -136.718
Base-Backbone interact. energy: -1.660
local terms energy: -152.955970
where:
bonds (distance) C4'-P energy: -33.605
bonds (distance) P-C4' energy: -32.272
flat angles C4'-P-C4' energy: -34.477
flat angles P-C4'-P energy: -17.771
tors. eta vs tors. theta energy: -34.831
Dist. restrs. and SS energy: 1.371 (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: 5
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -443.862870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.862870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.436642 (E_RNA)
where:
Base-Base interactions energy: -314.023
where: short stacking energy: -126.894
Base-Backbone interact. energy: 0.027
local terms energy: -130.440305
where:
bonds (distance) C4'-P energy: -23.129
bonds (distance) P-C4' energy: -26.130
flat angles C4'-P-C4' energy: -27.565
flat angles P-C4'-P energy: -22.881
tors. eta vs tors. theta energy: -30.737
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: 8, replica: 9
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -440.107196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.107196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.471840 (E_RNA)
where:
Base-Base interactions energy: -303.899
where: short stacking energy: -122.293
Base-Backbone interact. energy: -0.160
local terms energy: -140.412529
where:
bonds (distance) C4'-P energy: -25.001
bonds (distance) P-C4' energy: -28.688
flat angles C4'-P-C4' energy: -34.089
flat angles P-C4'-P energy: -18.430
tors. eta vs tors. theta energy: -34.203
Dist. restrs. and SS energy: 4.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -453.059889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.059889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.292634 (E_RNA)
where:
Base-Base interactions energy: -322.280
where: short stacking energy: -124.870
Base-Backbone interact. energy: 2.126
local terms energy: -133.138527
where:
bonds (distance) C4'-P energy: -22.229
bonds (distance) P-C4' energy: -27.316
flat angles C4'-P-C4' energy: -24.954
flat angles P-C4'-P energy: -24.726
tors. eta vs tors. theta energy: -33.914
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: 2
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -420.167650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.167650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.431505 (E_RNA)
where:
Base-Base interactions energy: -287.882
where: short stacking energy: -118.444
Base-Backbone interact. energy: -0.221
local terms energy: -132.328658
where:
bonds (distance) C4'-P energy: -27.439
bonds (distance) P-C4' energy: -30.109
flat angles C4'-P-C4' energy: -24.826
flat angles P-C4'-P energy: -21.150
tors. eta vs tors. theta energy: -28.804
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: 1
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -539.138373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.138373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.593120 (E_RNA)
where:
Base-Base interactions energy: -369.548
where: short stacking energy: -142.249
Base-Backbone interact. energy: -1.209
local terms energy: -168.835949
where:
bonds (distance) C4'-P energy: -34.580
bonds (distance) P-C4' energy: -34.015
flat angles C4'-P-C4' energy: -31.915
flat angles P-C4'-P energy: -25.966
tors. eta vs tors. theta energy: -42.360
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: 2, replica: 10
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -529.775730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.775730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.354036 (E_RNA)
where:
Base-Base interactions energy: -363.691
where: short stacking energy: -153.238
Base-Backbone interact. energy: -0.937
local terms energy: -165.725856
where:
bonds (distance) C4'-P energy: -35.806
bonds (distance) P-C4' energy: -29.205
flat angles C4'-P-C4' energy: -34.405
flat angles P-C4'-P energy: -22.906
tors. eta vs tors. theta energy: -43.405
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: 3, replica: 3
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -517.567267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.567267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.926499 (E_RNA)
where:
Base-Base interactions energy: -357.823
where: short stacking energy: -147.972
Base-Backbone interact. energy: -0.316
local terms energy: -159.787886
where:
bonds (distance) C4'-P energy: -34.377
bonds (distance) P-C4' energy: -36.938
flat angles C4'-P-C4' energy: -35.896
flat angles P-C4'-P energy: -16.718
tors. eta vs tors. theta energy: -35.859
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -480.927920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.927920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.983995 (E_RNA)
where:
Base-Base interactions energy: -339.503
where: short stacking energy: -138.317
Base-Backbone interact. energy: -1.095
local terms energy: -141.385955
where:
bonds (distance) C4'-P energy: -29.601
bonds (distance) P-C4' energy: -32.020
flat angles C4'-P-C4' energy: -30.945
flat angles P-C4'-P energy: -15.396
tors. eta vs tors. theta energy: -33.424
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: 5, replica: 7
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -488.279731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.279731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.809408 (E_RNA)
where:
Base-Base interactions energy: -337.012
where: short stacking energy: -128.344
Base-Backbone interact. energy: -0.413
local terms energy: -151.384116
where:
bonds (distance) C4'-P energy: -22.469
bonds (distance) P-C4' energy: -33.090
flat angles C4'-P-C4' energy: -34.105
flat angles P-C4'-P energy: -23.138
tors. eta vs tors. theta energy: -38.583
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -481.885585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.885585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.075839 (E_RNA)
where:
Base-Base interactions energy: -332.390
where: short stacking energy: -129.739
Base-Backbone interact. energy: -2.613
local terms energy: -147.072224
where:
bonds (distance) C4'-P energy: -25.666
bonds (distance) P-C4' energy: -28.795
flat angles C4'-P-C4' energy: -36.120
flat angles P-C4'-P energy: -18.076
tors. eta vs tors. theta energy: -38.415
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: 5
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -458.151682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.151682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.748776 (E_RNA)
where:
Base-Base interactions energy: -312.786
where: short stacking energy: -138.120
Base-Backbone interact. energy: -0.526
local terms energy: -145.436695
where:
bonds (distance) C4'-P energy: -29.383
bonds (distance) P-C4' energy: -29.643
flat angles C4'-P-C4' energy: -33.334
flat angles P-C4'-P energy: -15.941
tors. eta vs tors. theta energy: -37.135
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: 6
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -458.881924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.881924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.246133 (E_RNA)
where:
Base-Base interactions energy: -323.482
where: short stacking energy: -128.039
Base-Backbone interact. energy: -0.671
local terms energy: -135.093438
where:
bonds (distance) C4'-P energy: -23.405
bonds (distance) P-C4' energy: -31.657
flat angles C4'-P-C4' energy: -39.994
flat angles P-C4'-P energy: -4.619
tors. eta vs tors. theta energy: -35.419
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -443.554849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.554849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.383616 (E_RNA)
where:
Base-Base interactions energy: -316.601
where: short stacking energy: -117.584
Base-Backbone interact. energy: -1.555
local terms energy: -129.227572
where:
bonds (distance) C4'-P energy: -27.725
bonds (distance) P-C4' energy: -31.378
flat angles C4'-P-C4' energy: -20.857
flat angles P-C4'-P energy: -23.048
tors. eta vs tors. theta energy: -26.219
Dist. restrs. and SS energy: 3.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -398.457022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.457022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.690725 (E_RNA)
where:
Base-Base interactions energy: -267.078
where: short stacking energy: -103.648
Base-Backbone interact. energy: -0.380
local terms energy: -131.232461
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -34.625
flat angles C4'-P-C4' energy: -29.790
flat angles P-C4'-P energy: -15.018
tors. eta vs tors. theta energy: -24.244
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -543.055621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.055621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.250037 (E_RNA)
where:
Base-Base interactions energy: -379.153
where: short stacking energy: -155.506
Base-Backbone interact. energy: 3.334
local terms energy: -167.431117
where:
bonds (distance) C4'-P energy: -25.852
bonds (distance) P-C4' energy: -32.867
flat angles C4'-P-C4' energy: -39.390
flat angles P-C4'-P energy: -23.755
tors. eta vs tors. theta energy: -45.567
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: 2, replica: 10
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -535.857760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.857760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.798160 (E_RNA)
where:
Base-Base interactions energy: -362.499
where: short stacking energy: -153.617
Base-Backbone interact. energy: 0.937
local terms energy: -175.235436
where:
bonds (distance) C4'-P energy: -36.701
bonds (distance) P-C4' energy: -34.760
flat angles C4'-P-C4' energy: -36.804
flat angles P-C4'-P energy: -25.095
tors. eta vs tors. theta energy: -41.875
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: 3, replica: 4
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -507.160424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.160424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.586648 (E_RNA)
where:
Base-Base interactions energy: -351.487
where: short stacking energy: -138.346
Base-Backbone interact. energy: -0.305
local terms energy: -155.794473
where:
bonds (distance) C4'-P energy: -30.927
bonds (distance) P-C4' energy: -30.836
flat angles C4'-P-C4' energy: -35.525
flat angles P-C4'-P energy: -24.103
tors. eta vs tors. theta energy: -34.404
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: 4, replica: 3
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -506.054257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.054257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.390733 (E_RNA)
where:
Base-Base interactions energy: -351.286
where: short stacking energy: -134.513
Base-Backbone interact. energy: -0.335
local terms energy: -155.770049
where:
bonds (distance) C4'-P energy: -31.927
bonds (distance) P-C4' energy: -38.608
flat angles C4'-P-C4' energy: -31.224
flat angles P-C4'-P energy: -16.446
tors. eta vs tors. theta energy: -37.564
Dist. restrs. and SS energy: 1.336 (S_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: 252
Temperature: 1.100000
Total energy: -478.191108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.191108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.894259 (E_RNA)
where:
Base-Base interactions energy: -340.544
where: short stacking energy: -132.890
Base-Backbone interact. energy: -1.242
local terms energy: -137.108830
where:
bonds (distance) C4'-P energy: -35.065
bonds (distance) P-C4' energy: -19.290
flat angles C4'-P-C4' energy: -33.731
flat angles P-C4'-P energy: -10.536
tors. eta vs tors. theta energy: -38.488
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: 6, replica: 7
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -472.579827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.579827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.383436 (E_RNA)
where:
Base-Base interactions energy: -327.487
where: short stacking energy: -138.126
Base-Backbone interact. energy: -0.534
local terms energy: -145.361672
where:
bonds (distance) C4'-P energy: -23.454
bonds (distance) P-C4' energy: -35.778
flat angles C4'-P-C4' energy: -31.704
flat angles P-C4'-P energy: -18.518
tors. eta vs tors. theta energy: -35.908
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: 7, replica: 5
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -458.987670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.987670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.481304 (E_RNA)
where:
Base-Base interactions energy: -318.435
where: short stacking energy: -133.246
Base-Backbone interact. energy: -1.026
local terms energy: -141.020264
where:
bonds (distance) C4'-P energy: -34.100
bonds (distance) P-C4' energy: -17.118
flat angles C4'-P-C4' energy: -33.670
flat angles P-C4'-P energy: -19.415
tors. eta vs tors. theta energy: -36.717
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -459.150536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.150536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.589676 (E_RNA)
where:
Base-Base interactions energy: -321.032
where: short stacking energy: -131.038
Base-Backbone interact. energy: 1.057
local terms energy: -140.614875
where:
bonds (distance) C4'-P energy: -33.005
bonds (distance) P-C4' energy: -29.900
flat angles C4'-P-C4' energy: -30.688
flat angles P-C4'-P energy: -11.433
tors. eta vs tors. theta energy: -35.589
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: 9, replica: 2
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -402.978498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.978498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.183281 (E_RNA)
where:
Base-Base interactions energy: -291.159
where: short stacking energy: -104.728
Base-Backbone interact. energy: -0.317
local terms energy: -111.707786
where:
bonds (distance) C4'-P energy: -21.538
bonds (distance) P-C4' energy: -25.949
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -14.708
tors. eta vs tors. theta energy: -20.279
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -423.065435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.065435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.698052 (E_RNA)
where:
Base-Base interactions energy: -291.429
where: short stacking energy: -103.454
Base-Backbone interact. energy: 0.803
local terms energy: -134.071318
where:
bonds (distance) C4'-P energy: -27.182
bonds (distance) P-C4' energy: -30.109
flat angles C4'-P-C4' energy: -30.907
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: -30.090
Dist. restrs. and SS energy: 1.633 (S_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: -539.487461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.487461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.064692 (E_RNA)
where:
Base-Base interactions energy: -372.139
where: short stacking energy: -155.564
Base-Backbone interact. energy: -1.526
local terms energy: -166.399932
where:
bonds (distance) C4'-P energy: -34.340
bonds (distance) P-C4' energy: -27.709
flat angles C4'-P-C4' energy: -35.913
flat angles P-C4'-P energy: -23.632
tors. eta vs tors. theta energy: -44.806
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: 10
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -532.539444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.539444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.556499 (E_RNA)
where:
Base-Base interactions energy: -364.407
where: short stacking energy: -153.928
Base-Backbone interact. energy: -0.433
local terms energy: -168.716488
where:
bonds (distance) C4'-P energy: -34.304
bonds (distance) P-C4' energy: -31.556
flat angles C4'-P-C4' energy: -36.845
flat angles P-C4'-P energy: -18.312
tors. eta vs tors. theta energy: -47.700
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -503.558882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.558882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.640879 (E_RNA)
where:
Base-Base interactions energy: -346.288
where: short stacking energy: -147.454
Base-Backbone interact. energy: -1.174
local terms energy: -156.178478
where:
bonds (distance) C4'-P energy: -32.087
bonds (distance) P-C4' energy: -32.441
flat angles C4'-P-C4' energy: -35.286
flat angles P-C4'-P energy: -17.256
tors. eta vs tors. theta energy: -39.110
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -486.024423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.024423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.181776 (E_RNA)
where:
Base-Base interactions energy: -327.630
where: short stacking energy: -135.815
Base-Backbone interact. energy: 0.030
local terms energy: -158.581394
where:
bonds (distance) C4'-P energy: -32.417
bonds (distance) P-C4' energy: -22.926
flat angles C4'-P-C4' energy: -37.755
flat angles P-C4'-P energy: -27.729
tors. eta vs tors. theta energy: -37.754
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: 5, replica: 3
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -489.069839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.069839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.645832 (E_RNA)
where:
Base-Base interactions energy: -338.350
where: short stacking energy: -127.646
Base-Backbone interact. energy: 0.545
local terms energy: -151.840150
where:
bonds (distance) C4'-P energy: -23.868
bonds (distance) P-C4' energy: -28.497
flat angles C4'-P-C4' energy: -37.103
flat angles P-C4'-P energy: -22.373
tors. eta vs tors. theta energy: -39.998
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: 6, replica: 5
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -461.282691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.282691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.974704 (E_RNA)
where:
Base-Base interactions energy: -322.879
where: short stacking energy: -128.140
Base-Backbone interact. energy: -1.483
local terms energy: -139.613237
where:
bonds (distance) C4'-P energy: -30.970
bonds (distance) P-C4' energy: -24.841
flat angles C4'-P-C4' energy: -28.177
flat angles P-C4'-P energy: -22.034
tors. eta vs tors. theta energy: -33.592
Dist. restrs. and SS energy: 2.692 (S_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: 253
Temperature: 1.200000
Total energy: -459.560787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.560787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.289335 (E_RNA)
where:
Base-Base interactions energy: -319.300
where: short stacking energy: -121.053
Base-Backbone interact. energy: -1.032
local terms energy: -139.956883
where:
bonds (distance) C4'-P energy: -27.848
bonds (distance) P-C4' energy: -26.458
flat angles C4'-P-C4' energy: -29.648
flat angles P-C4'-P energy: -18.685
tors. eta vs tors. theta energy: -37.317
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: 6
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -470.101083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.101083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.804381 (E_RNA)
where:
Base-Base interactions energy: -335.926
where: short stacking energy: -130.166
Base-Backbone interact. energy: -0.796
local terms energy: -134.081922
where:
bonds (distance) C4'-P energy: -24.581
bonds (distance) P-C4' energy: -25.860
flat angles C4'-P-C4' energy: -28.150
flat angles P-C4'-P energy: -18.617
tors. eta vs tors. theta energy: -36.874
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: 9, replica: 2
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -412.909475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.909475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.242440 (E_RNA)
where:
Base-Base interactions energy: -287.949
where: short stacking energy: -116.270
Base-Backbone interact. energy: 0.872
local terms energy: -126.165356
where:
bonds (distance) C4'-P energy: -29.097
bonds (distance) P-C4' energy: -24.300
flat angles C4'-P-C4' energy: -32.716
flat angles P-C4'-P energy: -10.906
tors. eta vs tors. theta energy: -29.146
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -428.029568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.029568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.947394 (E_RNA)
where:
Base-Base interactions energy: -306.570
where: short stacking energy: -114.411
Base-Backbone interact. energy: -1.553
local terms energy: -120.824030
where:
bonds (distance) C4'-P energy: -18.865
bonds (distance) P-C4' energy: -27.469
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -16.197
tors. eta vs tors. theta energy: -28.426
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: 1, replica: 1
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -550.338936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.338936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.037731 (E_RNA)
where:
Base-Base interactions energy: -383.052
where: short stacking energy: -152.949
Base-Backbone interact. energy: -0.860
local terms energy: -167.125773
where:
bonds (distance) C4'-P energy: -30.119
bonds (distance) P-C4' energy: -32.767
flat angles C4'-P-C4' energy: -34.913
flat angles P-C4'-P energy: -28.335
tors. eta vs tors. theta energy: -40.993
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: 2, replica: 10
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -522.258042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.258042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.920355 (E_RNA)
where:
Base-Base interactions energy: -363.339
where: short stacking energy: -153.332
Base-Backbone interact. energy: -1.430
local terms energy: -158.150767
where:
bonds (distance) C4'-P energy: -29.681
bonds (distance) P-C4' energy: -33.909
flat angles C4'-P-C4' energy: -35.890
flat angles P-C4'-P energy: -16.678
tors. eta vs tors. theta energy: -41.993
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: 3, replica: 8
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -526.589213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.589213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.603042 (E_RNA)
where:
Base-Base interactions energy: -369.283
where: short stacking energy: -149.510
Base-Backbone interact. energy: -0.770
local terms energy: -156.550111
where:
bonds (distance) C4'-P energy: -29.740
bonds (distance) P-C4' energy: -30.797
flat angles C4'-P-C4' energy: -33.032
flat angles P-C4'-P energy: -16.851
tors. eta vs tors. theta energy: -46.131
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -511.770677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.770677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.914141 (E_RNA)
where:
Base-Base interactions energy: -353.476
where: short stacking energy: -141.291
Base-Backbone interact. energy: -1.019
local terms energy: -157.418690
where:
bonds (distance) C4'-P energy: -32.162
bonds (distance) P-C4' energy: -32.266
flat angles C4'-P-C4' energy: -36.627
flat angles P-C4'-P energy: -22.735
tors. eta vs tors. theta energy: -33.629
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: 254
Temperature: 1.100000
Total energy: -462.997124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.997124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.173895 (E_RNA)
where:
Base-Base interactions energy: -323.775
where: short stacking energy: -128.457
Base-Backbone interact. energy: -0.503
local terms energy: -141.895397
where:
bonds (distance) C4'-P energy: -23.512
bonds (distance) P-C4' energy: -26.744
flat angles C4'-P-C4' energy: -36.207
flat angles P-C4'-P energy: -20.779
tors. eta vs tors. theta energy: -34.653
Dist. restrs. and SS energy: 3.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -484.139604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.139604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.956288 (E_RNA)
where:
Base-Base interactions energy: -332.492
where: short stacking energy: -135.309
Base-Backbone interact. energy: 0.262
local terms energy: -152.725882
where:
bonds (distance) C4'-P energy: -32.707
bonds (distance) P-C4' energy: -27.839
flat angles C4'-P-C4' energy: -34.011
flat angles P-C4'-P energy: -21.441
tors. eta vs tors. theta energy: -36.728
Dist. restrs. and SS energy: 0.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -468.777863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.777863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.809708 (E_RNA)
where:
Base-Base interactions energy: -321.250
where: short stacking energy: -118.745
Base-Backbone interact. energy: 2.557
local terms energy: -151.116531
where:
bonds (distance) C4'-P energy: -20.793
bonds (distance) P-C4' energy: -34.828
flat angles C4'-P-C4' energy: -33.043
flat angles P-C4'-P energy: -26.522
tors. eta vs tors. theta energy: -35.931
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -450.049697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.049697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.647595 (E_RNA)
where:
Base-Base interactions energy: -321.087
where: short stacking energy: -124.047
Base-Backbone interact. energy: -1.207
local terms energy: -128.354448
where:
bonds (distance) C4'-P energy: -26.345
bonds (distance) P-C4' energy: -27.229
flat angles C4'-P-C4' energy: -34.453
flat angles P-C4'-P energy: -8.780
tors. eta vs tors. theta energy: -31.547
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: 9, replica: 2
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -415.760487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.760487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.547623 (E_RNA)
where:
Base-Base interactions energy: -289.810
where: short stacking energy: -106.790
Base-Backbone interact. energy: -0.999
local terms energy: -125.738091
where:
bonds (distance) C4'-P energy: -29.683
bonds (distance) P-C4' energy: -34.313
flat angles C4'-P-C4' energy: -25.150
flat angles P-C4'-P energy: -14.565
tors. eta vs tors. theta energy: -22.028
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: 10, replica: 9
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -437.141759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.141759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.638317 (E_RNA)
where:
Base-Base interactions energy: -316.807
where: short stacking energy: -125.908
Base-Backbone interact. energy: 0.898
local terms energy: -121.728950
where:
bonds (distance) C4'-P energy: -22.359
bonds (distance) P-C4' energy: -28.700
flat angles C4'-P-C4' energy: -28.169
flat angles P-C4'-P energy: -15.216
tors. eta vs tors. theta energy: -27.285
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: 1, replica: 1
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -544.013600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.013600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.660871 (E_RNA)
where:
Base-Base interactions energy: -372.053
where: short stacking energy: -154.891
Base-Backbone interact. energy: -1.852
local terms energy: -170.755157
where:
bonds (distance) C4'-P energy: -33.988
bonds (distance) P-C4' energy: -32.278
flat angles C4'-P-C4' energy: -38.348
flat angles P-C4'-P energy: -24.680
tors. eta vs tors. theta energy: -41.461
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: 2, replica: 10
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -536.505457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.505457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.166210 (E_RNA)
where:
Base-Base interactions energy: -368.015
where: short stacking energy: -153.009
Base-Backbone interact. energy: -0.072
local terms energy: -169.079719
where:
bonds (distance) C4'-P energy: -28.903
bonds (distance) P-C4' energy: -34.140
flat angles C4'-P-C4' energy: -35.496
flat angles P-C4'-P energy: -22.315
tors. eta vs tors. theta energy: -48.226
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -508.361266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.361266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.550732 (E_RNA)
where:
Base-Base interactions energy: -358.098
where: short stacking energy: -140.379
Base-Backbone interact. energy: -1.036
local terms energy: -149.416460
where:
bonds (distance) C4'-P energy: -33.749
bonds (distance) P-C4' energy: -25.514
flat angles C4'-P-C4' energy: -34.238
flat angles P-C4'-P energy: -20.342
tors. eta vs tors. theta energy: -35.573
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -459.624737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.624737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.483558 (E_RNA)
where:
Base-Base interactions energy: -323.061
where: short stacking energy: -130.365
Base-Backbone interact. energy: -0.232
local terms energy: -143.190212
where:
bonds (distance) C4'-P energy: -26.739
bonds (distance) P-C4' energy: -34.657
flat angles C4'-P-C4' energy: -28.959
flat angles P-C4'-P energy: -19.867
tors. eta vs tors. theta energy: -32.968
Dist. restrs. and SS energy: 6.859 (S_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: -498.386684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.386684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.079585 (E_RNA)
where:
Base-Base interactions energy: -336.037
where: short stacking energy: -138.202
Base-Backbone interact. energy: -1.049
local terms energy: -161.993092
where:
bonds (distance) C4'-P energy: -30.137
bonds (distance) P-C4' energy: -30.319
flat angles C4'-P-C4' energy: -34.149
flat angles P-C4'-P energy: -28.059
tors. eta vs tors. theta energy: -39.329
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -492.290819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.290819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.044195 (E_RNA)
where:
Base-Base interactions energy: -334.414
where: short stacking energy: -136.273
Base-Backbone interact. energy: 0.247
local terms energy: -158.876402
where:
bonds (distance) C4'-P energy: -34.970
bonds (distance) P-C4' energy: -30.613
flat angles C4'-P-C4' energy: -33.478
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -41.677
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: 7, replica: 3
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -464.627634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.627634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.189315 (E_RNA)
where:
Base-Base interactions energy: -330.917
where: short stacking energy: -126.483
Base-Backbone interact. energy: -0.049
local terms energy: -136.223726
where:
bonds (distance) C4'-P energy: -25.976
bonds (distance) P-C4' energy: -29.303
flat angles C4'-P-C4' energy: -28.423
flat angles P-C4'-P energy: -16.429
tors. eta vs tors. theta energy: -36.092
Dist. restrs. and SS energy: 2.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -429.827353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.827353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.855278 (E_RNA)
where:
Base-Base interactions energy: -292.174
where: short stacking energy: -116.150
Base-Backbone interact. energy: 0.237
local terms energy: -138.918001
where:
bonds (distance) C4'-P energy: -34.663
bonds (distance) P-C4' energy: -32.810
flat angles C4'-P-C4' energy: -28.056
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -25.442
Dist. restrs. and SS energy: 1.028 (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: 7
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -425.547145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.547145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.048795 (E_RNA)
where:
Base-Base interactions energy: -313.184
where: short stacking energy: -111.492
Base-Backbone interact. energy: 0.828
local terms energy: -113.691900
where:
bonds (distance) C4'-P energy: -11.451
bonds (distance) P-C4' energy: -19.264
flat angles C4'-P-C4' energy: -30.566
flat angles P-C4'-P energy: -18.683
tors. eta vs tors. theta energy: -33.727
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: 10, replica: 9
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -446.953124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.953124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.509135 (E_RNA)
where:
Base-Base interactions energy: -316.719
where: short stacking energy: -113.294
Base-Backbone interact. energy: 0.400
local terms energy: -131.190804
where:
bonds (distance) C4'-P energy: -27.484
bonds (distance) P-C4' energy: -26.067
flat angles C4'-P-C4' energy: -27.037
flat angles P-C4'-P energy: -17.153
tors. eta vs tors. theta energy: -33.450
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: 1, replica: 10
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -534.956092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.956092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.207317 (E_RNA)
where:
Base-Base interactions energy: -369.002
where: short stacking energy: -144.454
Base-Backbone interact. energy: -0.210
local terms energy: -166.995487
where:
bonds (distance) C4'-P energy: -30.563
bonds (distance) P-C4' energy: -33.780
flat angles C4'-P-C4' energy: -33.120
flat angles P-C4'-P energy: -24.604
tors. eta vs tors. theta energy: -44.928
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: 2, replica: 1
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -539.592444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.592444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.247779 (E_RNA)
where:
Base-Base interactions energy: -385.974
where: short stacking energy: -162.180
Base-Backbone interact. energy: -1.069
local terms energy: -153.204779
where:
bonds (distance) C4'-P energy: -23.480
bonds (distance) P-C4' energy: -32.981
flat angles C4'-P-C4' energy: -35.649
flat angles P-C4'-P energy: -19.230
tors. eta vs tors. theta energy: -41.865
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: 3, replica: 8
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -523.870005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.870005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.241169 (E_RNA)
where:
Base-Base interactions energy: -357.015
where: short stacking energy: -150.246
Base-Backbone interact. energy: -1.194
local terms energy: -166.032330
where:
bonds (distance) C4'-P energy: -33.997
bonds (distance) P-C4' energy: -32.801
flat angles C4'-P-C4' energy: -37.619
flat angles P-C4'-P energy: -24.907
tors. eta vs tors. theta energy: -36.709
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: 5
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -468.174931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.174931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.056642 (E_RNA)
where:
Base-Base interactions energy: -325.292
where: short stacking energy: -135.262
Base-Backbone interact. energy: 1.426
local terms energy: -150.190641
where:
bonds (distance) C4'-P energy: -28.398
bonds (distance) P-C4' energy: -33.937
flat angles C4'-P-C4' energy: -33.958
flat angles P-C4'-P energy: -15.729
tors. eta vs tors. theta energy: -38.168
Dist. restrs. and SS energy: 5.882 (S_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: 256
Temperature: 1.100000
Total energy: -514.071500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.071500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.859418 (E_RNA)
where:
Base-Base interactions energy: -369.584
where: short stacking energy: -136.824
Base-Backbone interact. energy: 0.170
local terms energy: -145.445316
where:
bonds (distance) C4'-P energy: -34.012
bonds (distance) P-C4' energy: -27.545
flat angles C4'-P-C4' energy: -31.610
flat angles P-C4'-P energy: -14.560
tors. eta vs tors. theta energy: -37.718
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: 6, replica: 6
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -486.351010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.351010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.670339 (E_RNA)
where:
Base-Base interactions energy: -339.973
where: short stacking energy: -131.054
Base-Backbone interact. energy: -1.197
local terms energy: -146.500061
where:
bonds (distance) C4'-P energy: -28.274
bonds (distance) P-C4' energy: -29.788
flat angles C4'-P-C4' energy: -31.120
flat angles P-C4'-P energy: -20.725
tors. eta vs tors. theta energy: -36.594
Dist. restrs. and SS energy: 1.319 (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: 3
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -479.472700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.472700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.131838 (E_RNA)
where:
Base-Base interactions energy: -320.555
where: short stacking energy: -124.317
Base-Backbone interact. energy: -1.639
local terms energy: -157.938118
where:
bonds (distance) C4'-P energy: -33.180
bonds (distance) P-C4' energy: -33.948
flat angles C4'-P-C4' energy: -33.810
flat angles P-C4'-P energy: -18.653
tors. eta vs tors. theta energy: -38.347
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: 2
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -449.452449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.452449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.661125 (E_RNA)
where:
Base-Base interactions energy: -310.778
where: short stacking energy: -117.095
Base-Backbone interact. energy: -1.105
local terms energy: -137.778445
where:
bonds (distance) C4'-P energy: -25.912
bonds (distance) P-C4' energy: -27.248
flat angles C4'-P-C4' energy: -31.976
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -31.418
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: 9
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -438.644579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.644579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.215103 (E_RNA)
where:
Base-Base interactions energy: -312.090
where: short stacking energy: -126.762
Base-Backbone interact. energy: 0.176
local terms energy: -127.300784
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -25.784
flat angles C4'-P-C4' energy: -26.541
flat angles P-C4'-P energy: -20.835
tors. eta vs tors. theta energy: -29.975
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: 10, replica: 7
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -441.093752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.093752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.001395 (E_RNA)
where:
Base-Base interactions energy: -320.684
where: short stacking energy: -121.309
Base-Backbone interact. energy: -0.781
local terms energy: -120.536725
where:
bonds (distance) C4'-P energy: -11.784
bonds (distance) P-C4' energy: -22.839
flat angles C4'-P-C4' energy: -35.195
flat angles P-C4'-P energy: -15.687
tors. eta vs tors. theta energy: -35.032
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: 10
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -545.139271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.139271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.206398 (E_RNA)
where:
Base-Base interactions energy: -379.136
where: short stacking energy: -151.300
Base-Backbone interact. energy: 0.029
local terms energy: -167.099326
where:
bonds (distance) C4'-P energy: -35.914
bonds (distance) P-C4' energy: -36.298
flat angles C4'-P-C4' energy: -28.666
flat angles P-C4'-P energy: -24.408
tors. eta vs tors. theta energy: -41.813
Dist. restrs. and SS energy: 1.067 (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: 1
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -537.205185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.205185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.262516 (E_RNA)
where:
Base-Base interactions energy: -377.037
where: short stacking energy: -149.530
Base-Backbone interact. energy: -0.797
local terms energy: -161.428121
where:
bonds (distance) C4'-P energy: -33.380
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -35.382
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -43.058
Dist. restrs. and SS energy: 2.057 (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: 8
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -514.938235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.938235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.241060 (E_RNA)
where:
Base-Base interactions energy: -356.389
where: short stacking energy: -151.515
Base-Backbone interact. energy: -0.663
local terms energy: -158.189413
where:
bonds (distance) C4'-P energy: -29.504
bonds (distance) P-C4' energy: -32.430
flat angles C4'-P-C4' energy: -35.786
flat angles P-C4'-P energy: -19.303
tors. eta vs tors. theta energy: -41.167
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: 257
Temperature: 1.050000
Total energy: -505.643756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.643756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.960356 (E_RNA)
where:
Base-Base interactions energy: -347.449
where: short stacking energy: -131.261
Base-Backbone interact. energy: -0.493
local terms energy: -158.018323
where:
bonds (distance) C4'-P energy: -33.064
bonds (distance) P-C4' energy: -31.254
flat angles C4'-P-C4' energy: -35.092
flat angles P-C4'-P energy: -23.596
tors. eta vs tors. theta energy: -35.012
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -465.218680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.218680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.804620 (E_RNA)
where:
Base-Base interactions energy: -322.620
where: short stacking energy: -123.728
Base-Backbone interact. energy: -1.293
local terms energy: -145.891975
where:
bonds (distance) C4'-P energy: -31.070
bonds (distance) P-C4' energy: -28.485
flat angles C4'-P-C4' energy: -28.782
flat angles P-C4'-P energy: -19.802
tors. eta vs tors. theta energy: -37.754
Dist. restrs. and SS energy: 4.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -507.773555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.773555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.366063 (E_RNA)
where:
Base-Base interactions energy: -351.121
where: short stacking energy: -147.499
Base-Backbone interact. energy: -0.449
local terms energy: -156.796023
where:
bonds (distance) C4'-P energy: -28.624
bonds (distance) P-C4' energy: -32.144
flat angles C4'-P-C4' energy: -32.196
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -39.761
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -472.549984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.549984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.866899 (E_RNA)
where:
Base-Base interactions energy: -334.441
where: short stacking energy: -133.790
Base-Backbone interact. energy: -0.457
local terms energy: -137.968222
where:
bonds (distance) C4'-P energy: -26.574
bonds (distance) P-C4' energy: -24.024
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -18.262
tors. eta vs tors. theta energy: -36.038
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: 8, replica: 9
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -467.593688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.593688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.687891 (E_RNA)
where:
Base-Base interactions energy: -331.651
where: short stacking energy: -136.566
Base-Backbone interact. energy: -0.735
local terms energy: -136.301880
where:
bonds (distance) C4'-P energy: -26.930
bonds (distance) P-C4' energy: -24.763
flat angles C4'-P-C4' energy: -34.581
flat angles P-C4'-P energy: -13.655
tors. eta vs tors. theta energy: -36.373
Dist. restrs. and SS energy: 1.094 (S_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: 257
Temperature: 1.300000
Total energy: -437.696007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.696007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.074089 (E_RNA)
where:
Base-Base interactions energy: -314.226
where: short stacking energy: -123.499
Base-Backbone interact. energy: 0.118
local terms energy: -123.965328
where:
bonds (distance) C4'-P energy: -25.027
bonds (distance) P-C4' energy: -24.585
flat angles C4'-P-C4' energy: -25.161
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -28.224
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -419.939192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.939192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.743045 (E_RNA)
where:
Base-Base interactions energy: -289.470
where: short stacking energy: -106.693
Base-Backbone interact. energy: -0.337
local terms energy: -130.936264
where:
bonds (distance) C4'-P energy: -27.265
bonds (distance) P-C4' energy: -29.827
flat angles C4'-P-C4' energy: -23.118
flat angles P-C4'-P energy: -21.017
tors. eta vs tors. theta energy: -29.709
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -548.133829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.133829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.663777 (E_RNA)
where:
Base-Base interactions energy: -376.308
where: short stacking energy: -169.151
Base-Backbone interact. energy: -0.942
local terms energy: -172.413747
where:
bonds (distance) C4'-P energy: -33.871
bonds (distance) P-C4' energy: -37.868
flat angles C4'-P-C4' energy: -36.140
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -40.840
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -536.289202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.289202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.458928 (E_RNA)
where:
Base-Base interactions energy: -381.780
where: short stacking energy: -153.633
Base-Backbone interact. energy: -0.780
local terms energy: -154.898197
where:
bonds (distance) C4'-P energy: -29.537
bonds (distance) P-C4' energy: -36.384
flat angles C4'-P-C4' energy: -30.367
flat angles P-C4'-P energy: -16.562
tors. eta vs tors. theta energy: -42.048
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: 3, replica: 4
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -521.158401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.158401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.221917 (E_RNA)
where:
Base-Base interactions energy: -364.528
where: short stacking energy: -150.729
Base-Backbone interact. energy: -1.584
local terms energy: -155.110269
where:
bonds (distance) C4'-P energy: -22.114
bonds (distance) P-C4' energy: -36.459
flat angles C4'-P-C4' energy: -30.678
flat angles P-C4'-P energy: -23.599
tors. eta vs tors. theta energy: -42.260
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: 4, replica: 8
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -511.064851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.064851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.281973 (E_RNA)
where:
Base-Base interactions energy: -354.329
where: short stacking energy: -142.487
Base-Backbone interact. energy: -0.300
local terms energy: -156.652559
where:
bonds (distance) C4'-P energy: -34.615
bonds (distance) P-C4' energy: -30.656
flat angles C4'-P-C4' energy: -34.827
flat angles P-C4'-P energy: -16.049
tors. eta vs tors. theta energy: -40.506
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: 5, replica: 3
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -510.230973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.230973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.682498 (E_RNA)
where:
Base-Base interactions energy: -345.736
where: short stacking energy: -135.100
Base-Backbone interact. energy: -0.334
local terms energy: -164.613032
where:
bonds (distance) C4'-P energy: -33.650
bonds (distance) P-C4' energy: -27.880
flat angles C4'-P-C4' energy: -38.286
flat angles P-C4'-P energy: -22.868
tors. eta vs tors. theta energy: -41.929
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: 5
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -448.477864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.477864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.267512 (E_RNA)
where:
Base-Base interactions energy: -313.175
where: short stacking energy: -127.236
Base-Backbone interact. energy: -0.771
local terms energy: -138.321561
where:
bonds (distance) C4'-P energy: -28.291
bonds (distance) P-C4' energy: -29.136
flat angles C4'-P-C4' energy: -33.977
flat angles P-C4'-P energy: -13.740
tors. eta vs tors. theta energy: -33.177
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: 7, replica: 9
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -482.574180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.574180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.083066 (E_RNA)
where:
Base-Base interactions energy: -341.728
where: short stacking energy: -145.048
Base-Backbone interact. energy: 5.558
local terms energy: -146.912140
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -31.490
flat angles C4'-P-C4' energy: -28.003
flat angles P-C4'-P energy: -19.683
tors. eta vs tors. theta energy: -42.114
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: 8, replica: 6
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -466.619049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.619049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.674697 (E_RNA)
where:
Base-Base interactions energy: -328.900
where: short stacking energy: -131.601
Base-Backbone interact. energy: -0.699
local terms energy: -137.075633
where:
bonds (distance) C4'-P energy: -23.497
bonds (distance) P-C4' energy: -31.892
flat angles C4'-P-C4' energy: -30.717
flat angles P-C4'-P energy: -16.092
tors. eta vs tors. theta energy: -34.878
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -451.287831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.287831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.658069 (E_RNA)
where:
Base-Base interactions energy: -314.332
where: short stacking energy: -127.117
Base-Backbone interact. energy: 1.361
local terms energy: -138.687565
where:
bonds (distance) C4'-P energy: -25.788
bonds (distance) P-C4' energy: -28.189
flat angles C4'-P-C4' energy: -32.012
flat angles P-C4'-P energy: -16.291
tors. eta vs tors. theta energy: -36.407
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -419.252822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.252822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.912520 (E_RNA)
where:
Base-Base interactions energy: -294.933
where: short stacking energy: -112.052
Base-Backbone interact. energy: 0.438
local terms energy: -125.418074
where:
bonds (distance) C4'-P energy: -28.789
bonds (distance) P-C4' energy: -24.001
flat angles C4'-P-C4' energy: -31.282
flat angles P-C4'-P energy: -16.911
tors. eta vs tors. theta energy: -24.435
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: 10
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -538.719108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.719108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.677729 (E_RNA)
where:
Base-Base interactions energy: -374.311
where: short stacking energy: -160.374
Base-Backbone interact. energy: -0.475
local terms energy: -164.891994
where:
bonds (distance) C4'-P energy: -28.934
bonds (distance) P-C4' energy: -32.707
flat angles C4'-P-C4' energy: -34.015
flat angles P-C4'-P energy: -21.881
tors. eta vs tors. theta energy: -47.355
Dist. restrs. and SS energy: 0.959 (S_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: 259
Temperature: 0.950000
Total energy: -543.434540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.434540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.243994 (E_RNA)
where:
Base-Base interactions energy: -385.569
where: short stacking energy: -149.705
Base-Backbone interact. energy: 0.036
local terms energy: -158.710785
where:
bonds (distance) C4'-P energy: -28.631
bonds (distance) P-C4' energy: -31.335
flat angles C4'-P-C4' energy: -33.172
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -43.235
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: 3, replica: 4
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -523.816450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.816450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.956831 (E_RNA)
where:
Base-Base interactions energy: -359.994
where: short stacking energy: -137.775
Base-Backbone interact. energy: -1.298
local terms energy: -162.664536
where:
bonds (distance) C4'-P energy: -29.686
bonds (distance) P-C4' energy: -35.446
flat angles C4'-P-C4' energy: -36.376
flat angles P-C4'-P energy: -22.946
tors. eta vs tors. theta energy: -38.210
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: 3
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -507.209391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.209391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.719409 (E_RNA)
where:
Base-Base interactions energy: -348.076
where: short stacking energy: -139.991
Base-Backbone interact. energy: -1.648
local terms energy: -157.995520
where:
bonds (distance) C4'-P energy: -30.901
bonds (distance) P-C4' energy: -29.888
flat angles C4'-P-C4' energy: -31.533
flat angles P-C4'-P energy: -24.312
tors. eta vs tors. theta energy: -41.362
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: 5, replica: 8
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -501.492653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.492653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.974553 (E_RNA)
where:
Base-Base interactions energy: -354.042
where: short stacking energy: -139.510
Base-Backbone interact. energy: 2.059
local terms energy: -149.991384
where:
bonds (distance) C4'-P energy: -33.097
bonds (distance) P-C4' energy: -28.319
flat angles C4'-P-C4' energy: -26.066
flat angles P-C4'-P energy: -24.152
tors. eta vs tors. theta energy: -38.357
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: 5
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -447.572474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.572474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.734002 (E_RNA)
where:
Base-Base interactions energy: -305.851
where: short stacking energy: -124.277
Base-Backbone interact. energy: -0.039
local terms energy: -146.844005
where:
bonds (distance) C4'-P energy: -29.811
bonds (distance) P-C4' energy: -32.353
flat angles C4'-P-C4' energy: -30.806
flat angles P-C4'-P energy: -22.786
tors. eta vs tors. theta energy: -31.088
Dist. restrs. and SS energy: 5.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -460.471859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.471859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.315529 (E_RNA)
where:
Base-Base interactions energy: -319.334
where: short stacking energy: -122.294
Base-Backbone interact. energy: -0.834
local terms energy: -141.148151
where:
bonds (distance) C4'-P energy: -30.046
bonds (distance) P-C4' energy: -31.532
flat angles C4'-P-C4' energy: -34.138
flat angles P-C4'-P energy: -15.691
tors. eta vs tors. theta energy: -29.742
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -451.565559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.565559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.774992 (E_RNA)
where:
Base-Base interactions energy: -319.405
where: short stacking energy: -125.811
Base-Backbone interact. energy: -0.373
local terms energy: -133.996507
where:
bonds (distance) C4'-P energy: -29.041
bonds (distance) P-C4' energy: -32.535
flat angles C4'-P-C4' energy: -26.376
flat angles P-C4'-P energy: -13.241
tors. eta vs tors. theta energy: -32.804
Dist. restrs. and SS energy: 2.209 (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: 6
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -441.289973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.289973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.648911 (E_RNA)
where:
Base-Base interactions energy: -311.491
where: short stacking energy: -124.369
Base-Backbone interact. energy: -2.192
local terms energy: -127.965939
where:
bonds (distance) C4'-P energy: -36.150
bonds (distance) P-C4' energy: -24.466
flat angles C4'-P-C4' energy: -19.049
flat angles P-C4'-P energy: -14.365
tors. eta vs tors. theta energy: -33.934
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -427.283939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.283939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.359198 (E_RNA)
where:
Base-Base interactions energy: -308.338
where: short stacking energy: -108.900
Base-Backbone interact. energy: -0.603
local terms energy: -118.418274
where:
bonds (distance) C4'-P energy: -25.618
bonds (distance) P-C4' energy: -19.365
flat angles C4'-P-C4' energy: -34.176
flat angles P-C4'-P energy: -16.221
tors. eta vs tors. theta energy: -23.038
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -535.117762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.117762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.854530 (E_RNA)
where:
Base-Base interactions energy: -367.059
where: short stacking energy: -155.223
Base-Backbone interact. energy: -0.451
local terms energy: -168.345340
where:
bonds (distance) C4'-P energy: -35.182
bonds (distance) P-C4' energy: -34.434
flat angles C4'-P-C4' energy: -35.907
flat angles P-C4'-P energy: -22.924
tors. eta vs tors. theta energy: -39.899
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: 2, replica: 1
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -534.877670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.877670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.996964 (E_RNA)
where:
Base-Base interactions energy: -380.265
where: short stacking energy: -150.109
Base-Backbone interact. energy: -0.261
local terms energy: -155.471386
where:
bonds (distance) C4'-P energy: -33.616
bonds (distance) P-C4' energy: -29.494
flat angles C4'-P-C4' energy: -31.176
flat angles P-C4'-P energy: -20.198
tors. eta vs tors. theta energy: -40.987
Dist. restrs. and SS energy: 1.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -527.952561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.952561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.327624 (E_RNA)
where:
Base-Base interactions energy: -371.600
where: short stacking energy: -142.021
Base-Backbone interact. energy: -1.877
local terms energy: -154.850154
where:
bonds (distance) C4'-P energy: -27.734
bonds (distance) P-C4' energy: -30.954
flat angles C4'-P-C4' energy: -34.873
flat angles P-C4'-P energy: -21.075
tors. eta vs tors. theta energy: -40.214
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -501.964048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.964048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.349346 (E_RNA)
where:
Base-Base interactions energy: -345.588
where: short stacking energy: -145.009
Base-Backbone interact. energy: -0.958
local terms energy: -155.803573
where:
bonds (distance) C4'-P energy: -33.295
bonds (distance) P-C4' energy: -29.096
flat angles C4'-P-C4' energy: -32.329
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -37.530
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: 5, replica: 8
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -493.600079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.600079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.862737 (E_RNA)
where:
Base-Base interactions energy: -346.203
where: short stacking energy: -130.252
Base-Backbone interact. energy: 1.097
local terms energy: -148.757566
where:
bonds (distance) C4'-P energy: -32.801
bonds (distance) P-C4' energy: -22.846
flat angles C4'-P-C4' energy: -31.538
flat angles P-C4'-P energy: -24.308
tors. eta vs tors. theta energy: -37.265
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -449.223181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.223181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.795456 (E_RNA)
where:
Base-Base interactions energy: -306.521
where: short stacking energy: -125.540
Base-Backbone interact. energy: 0.067
local terms energy: -144.341158
where:
bonds (distance) C4'-P energy: -35.869
bonds (distance) P-C4' energy: -30.731
flat angles C4'-P-C4' energy: -33.214
flat angles P-C4'-P energy: -18.555
tors. eta vs tors. theta energy: -25.972
Dist. restrs. and SS energy: 1.572 (S_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: 260
Temperature: 1.200000
Total energy: -461.401193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.401193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.752725 (E_RNA)
where:
Base-Base interactions energy: -321.676
where: short stacking energy: -127.486
Base-Backbone interact. energy: -0.211
local terms energy: -139.866177
where:
bonds (distance) C4'-P energy: -28.067
bonds (distance) P-C4' energy: -28.701
flat angles C4'-P-C4' energy: -33.547
flat angles P-C4'-P energy: -12.045
tors. eta vs tors. theta energy: -37.506
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -449.813622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.813622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.295246 (E_RNA)
where:
Base-Base interactions energy: -311.040
where: short stacking energy: -120.522
Base-Backbone interact. energy: -1.582
local terms energy: -137.673647
where:
bonds (distance) C4'-P energy: -33.419
bonds (distance) P-C4' energy: -28.874
flat angles C4'-P-C4' energy: -27.477
flat angles P-C4'-P energy: -14.153
tors. eta vs tors. theta energy: -33.751
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: 9, replica: 2
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -427.610868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.610868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.256959 (E_RNA)
where:
Base-Base interactions energy: -303.425
where: short stacking energy: -122.173
Base-Backbone interact. energy: -0.322
local terms energy: -124.509769
where:
bonds (distance) C4'-P energy: -24.461
bonds (distance) P-C4' energy: -29.903
flat angles C4'-P-C4' energy: -21.758
flat angles P-C4'-P energy: -20.412
tors. eta vs tors. theta energy: -27.975
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: 10, replica: 6
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -439.950937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.950937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.470899 (E_RNA)
where:
Base-Base interactions energy: -314.366
where: short stacking energy: -122.036
Base-Backbone interact. energy: -0.283
local terms energy: -125.822208
where:
bonds (distance) C4'-P energy: -28.190
bonds (distance) P-C4' energy: -25.276
flat angles C4'-P-C4' energy: -29.038
flat angles P-C4'-P energy: -12.937
tors. eta vs tors. theta energy: -30.382
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: 1, replica: 10
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -540.856030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.856030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.375584 (E_RNA)
where:
Base-Base interactions energy: -379.994
where: short stacking energy: -156.389
Base-Backbone interact. energy: -0.520
local terms energy: -160.862222
where:
bonds (distance) C4'-P energy: -29.319
bonds (distance) P-C4' energy: -29.790
flat angles C4'-P-C4' energy: -33.635
flat angles P-C4'-P energy: -25.198
tors. eta vs tors. theta energy: -42.921
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -536.353319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.353319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.165051 (E_RNA)
where:
Base-Base interactions energy: -377.504
where: short stacking energy: -154.283
Base-Backbone interact. energy: -0.090
local terms energy: -159.571104
where:
bonds (distance) C4'-P energy: -31.489
bonds (distance) P-C4' energy: -26.773
flat angles C4'-P-C4' energy: -35.956
flat angles P-C4'-P energy: -26.826
tors. eta vs tors. theta energy: -38.527
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: 3, replica: 4
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -528.141864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.141864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.525470 (E_RNA)
where:
Base-Base interactions energy: -374.131
where: short stacking energy: -139.404
Base-Backbone interact. energy: -0.653
local terms energy: -153.741322
where:
bonds (distance) C4'-P energy: -28.406
bonds (distance) P-C4' energy: -38.639
flat angles C4'-P-C4' energy: -30.934
flat angles P-C4'-P energy: -20.697
tors. eta vs tors. theta energy: -35.066
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: 3
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -515.971050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.971050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.897789 (E_RNA)
where:
Base-Base interactions energy: -352.842
where: short stacking energy: -143.964
Base-Backbone interact. energy: 0.003
local terms energy: -164.058574
where:
bonds (distance) C4'-P energy: -31.215
bonds (distance) P-C4' energy: -34.982
flat angles C4'-P-C4' energy: -33.853
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -41.722
Dist. restrs. and SS energy: 0.927 (S_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: 261
Temperature: 1.100000
Total energy: -483.537612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.537612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.100081 (E_RNA)
where:
Base-Base interactions energy: -334.713
where: short stacking energy: -130.698
Base-Backbone interact. energy: 0.597
local terms energy: -149.983651
where:
bonds (distance) C4'-P energy: -31.405
bonds (distance) P-C4' energy: -28.851
flat angles C4'-P-C4' energy: -33.463
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -34.419
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: 6, replica: 7
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -464.252508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.252508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.382498 (E_RNA)
where:
Base-Base interactions energy: -319.724
where: short stacking energy: -129.305
Base-Backbone interact. energy: -0.623
local terms energy: -144.035289
where:
bonds (distance) C4'-P energy: -22.564
bonds (distance) P-C4' energy: -32.802
flat angles C4'-P-C4' energy: -37.896
flat angles P-C4'-P energy: -20.111
tors. eta vs tors. theta energy: -30.662
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: 7, replica: 5
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -454.650912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.650912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.591326 (E_RNA)
where:
Base-Base interactions energy: -318.787
where: short stacking energy: -126.968
Base-Backbone interact. energy: -0.882
local terms energy: -136.922313
where:
bonds (distance) C4'-P energy: -19.169
bonds (distance) P-C4' energy: -32.666
flat angles C4'-P-C4' energy: -30.448
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -32.789
Dist. restrs. and SS energy: 1.940 (S_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: 261
Temperature: 1.250000
Total energy: -455.012772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.012772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.443960 (E_RNA)
where:
Base-Base interactions energy: -322.827
where: short stacking energy: -117.811
Base-Backbone interact. energy: 0.377
local terms energy: -132.994029
where:
bonds (distance) C4'-P energy: -23.887
bonds (distance) P-C4' energy: -28.671
flat angles C4'-P-C4' energy: -29.375
flat angles P-C4'-P energy: -16.122
tors. eta vs tors. theta energy: -34.939
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: 9
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -433.187303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.187303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.218800 (E_RNA)
where:
Base-Base interactions energy: -295.467
where: short stacking energy: -118.176
Base-Backbone interact. energy: -0.529
local terms energy: -138.223159
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -28.927
flat angles C4'-P-C4' energy: -30.574
flat angles P-C4'-P energy: -24.186
tors. eta vs tors. theta energy: -27.243
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -444.346598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.346598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.349053 (E_RNA)
where:
Base-Base interactions energy: -314.819
where: short stacking energy: -129.880
Base-Backbone interact. energy: -0.376
local terms energy: -130.153828
where:
bonds (distance) C4'-P energy: -23.321
bonds (distance) P-C4' energy: -29.901
flat angles C4'-P-C4' energy: -28.049
flat angles P-C4'-P energy: -13.243
tors. eta vs tors. theta energy: -35.640
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: 1, replica: 10
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -548.005494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.005494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.931416 (E_RNA)
where:
Base-Base interactions energy: -382.382
where: short stacking energy: -148.901
Base-Backbone interact. energy: -1.038
local terms energy: -165.511703
where:
bonds (distance) C4'-P energy: -30.557
bonds (distance) P-C4' energy: -33.234
flat angles C4'-P-C4' energy: -36.104
flat angles P-C4'-P energy: -22.661
tors. eta vs tors. theta energy: -42.956
Dist. restrs. and SS energy: 0.926 (S_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: 262
Temperature: 0.950000
Total energy: -538.648947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.648947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.527400 (E_RNA)
where:
Base-Base interactions energy: -372.314
where: short stacking energy: -153.715
Base-Backbone interact. energy: 0.041
local terms energy: -167.254165
where:
bonds (distance) C4'-P energy: -24.888
bonds (distance) P-C4' energy: -37.517
flat angles C4'-P-C4' energy: -39.119
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -42.352
Dist. restrs. and SS energy: 0.878 (S_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: 262
Temperature: 1.000000
Total energy: -529.100734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.100734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.103980 (E_RNA)
where:
Base-Base interactions energy: -378.726
where: short stacking energy: -149.315
Base-Backbone interact. energy: 2.808
local terms energy: -153.185865
where:
bonds (distance) C4'-P energy: -30.258
bonds (distance) P-C4' energy: -22.955
flat angles C4'-P-C4' energy: -36.514
flat angles P-C4'-P energy: -22.833
tors. eta vs tors. theta energy: -40.625
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -519.014487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.014487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.074010 (E_RNA)
where:
Base-Base interactions energy: -359.271
where: short stacking energy: -146.964
Base-Backbone interact. energy: -2.091
local terms energy: -157.711197
where:
bonds (distance) C4'-P energy: -31.609
bonds (distance) P-C4' energy: -31.269
flat angles C4'-P-C4' energy: -35.255
flat angles P-C4'-P energy: -16.964
tors. eta vs tors. theta energy: -42.614
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: 5, replica: 7
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -505.742966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.742966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.028416 (E_RNA)
where:
Base-Base interactions energy: -344.664
where: short stacking energy: -144.277
Base-Backbone interact. energy: -0.221
local terms energy: -161.143991
where:
bonds (distance) C4'-P energy: -32.776
bonds (distance) P-C4' energy: -30.479
flat angles C4'-P-C4' energy: -36.398
flat angles P-C4'-P energy: -16.779
tors. eta vs tors. theta energy: -44.713
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: 8
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -505.067190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.067190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.125186 (E_RNA)
where:
Base-Base interactions energy: -352.529
where: short stacking energy: -141.167
Base-Backbone interact. energy: -0.157
local terms energy: -152.439451
where:
bonds (distance) C4'-P energy: -32.282
bonds (distance) P-C4' energy: -26.808
flat angles C4'-P-C4' energy: -36.854
flat angles P-C4'-P energy: -19.613
tors. eta vs tors. theta energy: -36.883
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -473.697362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.697362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.273748 (E_RNA)
where:
Base-Base interactions energy: -322.831
where: short stacking energy: -140.915
Base-Backbone interact. energy: -0.364
local terms energy: -151.079254
where:
bonds (distance) C4'-P energy: -26.342
bonds (distance) P-C4' energy: -35.774
flat angles C4'-P-C4' energy: -33.543
flat angles P-C4'-P energy: -18.096
tors. eta vs tors. theta energy: -37.324
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: 8, replica: 5
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -429.041287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.041287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.926349 (E_RNA)
where:
Base-Base interactions energy: -299.301
where: short stacking energy: -117.862
Base-Backbone interact. energy: -0.329
local terms energy: -130.296283
where:
bonds (distance) C4'-P energy: -27.318
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -23.818
flat angles P-C4'-P energy: -17.366
tors. eta vs tors. theta energy: -32.933
Dist. restrs. and SS energy: 0.885 (S_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: 262
Temperature: 1.300000
Total energy: -445.342401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.342401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.258434 (E_RNA)
where:
Base-Base interactions energy: -310.671
where: short stacking energy: -115.233
Base-Backbone interact. energy: 5.293
local terms energy: -140.881288
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -31.431
flat angles C4'-P-C4' energy: -27.943
flat angles P-C4'-P energy: -22.918
tors. eta vs tors. theta energy: -33.189
Dist. restrs. and SS energy: 0.916 (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: 262
Temperature: 1.350000
Total energy: -414.948873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.948873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.227405 (E_RNA)
where:
Base-Base interactions energy: -292.923
where: short stacking energy: -111.934
Base-Backbone interact. energy: -0.653
local terms energy: -122.651279
where:
bonds (distance) C4'-P energy: -30.285
bonds (distance) P-C4' energy: -21.329
flat angles C4'-P-C4' energy: -27.001
flat angles P-C4'-P energy: -16.952
tors. eta vs tors. theta energy: -27.083
Dist. restrs. and SS energy: 1.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -549.652766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.652766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.373134 (E_RNA)
where:
Base-Base interactions energy: -388.983
where: short stacking energy: -149.461
Base-Backbone interact. energy: -0.491
local terms energy: -160.899419
where:
bonds (distance) C4'-P energy: -32.312
bonds (distance) P-C4' energy: -26.949
flat angles C4'-P-C4' energy: -35.628
flat angles P-C4'-P energy: -25.168
tors. eta vs tors. theta energy: -40.842
Dist. restrs. and SS energy: 0.720 (S_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: 263
Temperature: 0.950000
Total energy: -532.866144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.866144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.846858 (E_RNA)
where:
Base-Base interactions energy: -376.248
where: short stacking energy: -141.978
Base-Backbone interact. energy: 2.027
local terms energy: -159.626322
where:
bonds (distance) C4'-P energy: -31.822
bonds (distance) P-C4' energy: -29.336
flat angles C4'-P-C4' energy: -34.590
flat angles P-C4'-P energy: -25.242
tors. eta vs tors. theta energy: -38.636
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: 3, replica: 4
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -522.523440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.523440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.820431 (E_RNA)
where:
Base-Base interactions energy: -356.013
where: short stacking energy: -142.503
Base-Backbone interact. energy: -0.456
local terms energy: -166.351433
where:
bonds (distance) C4'-P energy: -27.500
bonds (distance) P-C4' energy: -39.230
flat angles C4'-P-C4' energy: -35.602
flat angles P-C4'-P energy: -23.466
tors. eta vs tors. theta energy: -40.553
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: 4, replica: 3
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -527.588679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.588679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.994258 (E_RNA)
where:
Base-Base interactions energy: -372.192
where: short stacking energy: -149.902
Base-Backbone interact. energy: -0.592
local terms energy: -155.210162
where:
bonds (distance) C4'-P energy: -28.817
bonds (distance) P-C4' energy: -33.280
flat angles C4'-P-C4' energy: -31.229
flat angles P-C4'-P energy: -21.122
tors. eta vs tors. theta energy: -40.762
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -491.707611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.707611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.255133 (E_RNA)
where:
Base-Base interactions energy: -337.889
where: short stacking energy: -133.652
Base-Backbone interact. energy: -0.579
local terms energy: -153.787111
where:
bonds (distance) C4'-P energy: -28.867
bonds (distance) P-C4' energy: -28.602
flat angles C4'-P-C4' energy: -33.904
flat angles P-C4'-P energy: -22.046
tors. eta vs tors. theta energy: -40.368
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: 6, replica: 8
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -483.495751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.495751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.602152 (E_RNA)
where:
Base-Base interactions energy: -338.064
where: short stacking energy: -134.920
Base-Backbone interact. energy: -0.555
local terms energy: -144.983546
where:
bonds (distance) C4'-P energy: -25.515
bonds (distance) P-C4' energy: -36.741
flat angles C4'-P-C4' energy: -32.364
flat angles P-C4'-P energy: -15.900
tors. eta vs tors. theta energy: -34.464
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -472.654710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.654710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.756386 (E_RNA)
where:
Base-Base interactions energy: -326.826
where: short stacking energy: -130.522
Base-Backbone interact. energy: -0.101
local terms energy: -145.829729
where:
bonds (distance) C4'-P energy: -28.904
bonds (distance) P-C4' energy: -34.174
flat angles C4'-P-C4' energy: -31.805
flat angles P-C4'-P energy: -16.884
tors. eta vs tors. theta energy: -34.062
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: 6
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -456.118782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.118782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.994784 (E_RNA)
where:
Base-Base interactions energy: -312.988
where: short stacking energy: -122.903
Base-Backbone interact. energy: -0.350
local terms energy: -143.657052
where:
bonds (distance) C4'-P energy: -24.301
bonds (distance) P-C4' energy: -27.960
flat angles C4'-P-C4' energy: -35.812
flat angles P-C4'-P energy: -18.332
tors. eta vs tors. theta energy: -37.253
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: 9, replica: 5
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -435.164428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.164428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.690416 (E_RNA)
where:
Base-Base interactions energy: -310.190
where: short stacking energy: -119.144
Base-Backbone interact. energy: -0.575
local terms energy: -124.925030
where:
bonds (distance) C4'-P energy: -27.545
bonds (distance) P-C4' energy: -30.773
flat angles C4'-P-C4' energy: -34.872
flat angles P-C4'-P energy: -6.551
tors. eta vs tors. theta energy: -25.184
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: 10, replica: 9
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -403.250965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.250965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.217999 (E_RNA)
where:
Base-Base interactions energy: -285.610
where: short stacking energy: -91.829
Base-Backbone interact. energy: 0.283
local terms energy: -118.891787
where:
bonds (distance) C4'-P energy: -24.675
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -29.366
flat angles P-C4'-P energy: -16.299
tors. eta vs tors. theta energy: -19.516
Dist. restrs. and SS energy: 0.967 (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: 10
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -544.952418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.952418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.898601 (E_RNA)
where:
Base-Base interactions energy: -382.442
where: short stacking energy: -150.273
Base-Backbone interact. energy: -0.440
local terms energy: -163.016206
where:
bonds (distance) C4'-P energy: -31.835
bonds (distance) P-C4' energy: -31.001
flat angles C4'-P-C4' energy: -35.250
flat angles P-C4'-P energy: -23.399
tors. eta vs tors. theta energy: -41.532
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: 2, replica: 1
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -535.323228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.323228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.602209 (E_RNA)
where:
Base-Base interactions energy: -363.319
where: short stacking energy: -134.685
Base-Backbone interact. energy: -0.435
local terms energy: -171.848135
where:
bonds (distance) C4'-P energy: -30.377
bonds (distance) P-C4' energy: -34.657
flat angles C4'-P-C4' energy: -39.660
flat angles P-C4'-P energy: -25.727
tors. eta vs tors. theta energy: -41.428
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: 3
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -517.324322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.324322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.622060 (E_RNA)
where:
Base-Base interactions energy: -366.120
where: short stacking energy: -144.610
Base-Backbone interact. energy: 0.171
local terms energy: -151.672652
where:
bonds (distance) C4'-P energy: -28.554
bonds (distance) P-C4' energy: -28.608
flat angles C4'-P-C4' energy: -31.360
flat angles P-C4'-P energy: -22.743
tors. eta vs tors. theta energy: -40.407
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -521.931275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.931275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.197273 (E_RNA)
where:
Base-Base interactions energy: -369.230
where: short stacking energy: -149.283
Base-Backbone interact. energy: -0.643
local terms energy: -152.324190
where:
bonds (distance) C4'-P energy: -35.018
bonds (distance) P-C4' energy: -30.126
flat angles C4'-P-C4' energy: -31.405
flat angles P-C4'-P energy: -20.052
tors. eta vs tors. theta energy: -35.722
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -489.831773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.831773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.295658 (E_RNA)
where:
Base-Base interactions energy: -342.395
where: short stacking energy: -146.660
Base-Backbone interact. energy: 2.078
local terms energy: -149.978416
where:
bonds (distance) C4'-P energy: -30.457
bonds (distance) P-C4' energy: -28.660
flat angles C4'-P-C4' energy: -31.477
flat angles P-C4'-P energy: -18.003
tors. eta vs tors. theta energy: -41.382
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: 8
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -476.130572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.130572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.643697 (E_RNA)
where:
Base-Base interactions energy: -338.640
where: short stacking energy: -129.053
Base-Backbone interact. energy: -1.190
local terms energy: -136.813479
where:
bonds (distance) C4'-P energy: -29.273
bonds (distance) P-C4' energy: -25.052
flat angles C4'-P-C4' energy: -32.779
flat angles P-C4'-P energy: -13.985
tors. eta vs tors. theta energy: -35.723
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -465.005915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.005915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.238496 (E_RNA)
where:
Base-Base interactions energy: -318.782
where: short stacking energy: -129.374
Base-Backbone interact. energy: -0.890
local terms energy: -145.565838
where:
bonds (distance) C4'-P energy: -29.144
bonds (distance) P-C4' energy: -20.754
flat angles C4'-P-C4' energy: -39.195
flat angles P-C4'-P energy: -22.773
tors. eta vs tors. theta energy: -33.700
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -426.643225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.643225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.983557 (E_RNA)
where:
Base-Base interactions energy: -293.472
where: short stacking energy: -109.654
Base-Backbone interact. energy: 1.179
local terms energy: -134.690391
where:
bonds (distance) C4'-P energy: -29.956
bonds (distance) P-C4' energy: -18.771
flat angles C4'-P-C4' energy: -36.383
flat angles P-C4'-P energy: -25.009
tors. eta vs tors. theta energy: -24.571
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: 9, replica: 5
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -443.315344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.315344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.179512 (E_RNA)
where:
Base-Base interactions energy: -309.684
where: short stacking energy: -125.240
Base-Backbone interact. energy: 2.244
local terms energy: -136.738666
where:
bonds (distance) C4'-P energy: -28.706
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -29.914
flat angles P-C4'-P energy: -18.863
tors. eta vs tors. theta energy: -30.336
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -437.367992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.367992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.304401 (E_RNA)
where:
Base-Base interactions energy: -297.940
where: short stacking energy: -118.951
Base-Backbone interact. energy: -0.472
local terms energy: -140.892364
where:
bonds (distance) C4'-P energy: -28.391
bonds (distance) P-C4' energy: -28.648
flat angles C4'-P-C4' energy: -34.060
flat angles P-C4'-P energy: -20.719
tors. eta vs tors. theta energy: -29.074
Dist. restrs. and SS energy: 1.936 (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: 10
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -543.218789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.218789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.527874 (E_RNA)
where:
Base-Base interactions energy: -387.233
where: short stacking energy: -157.065
Base-Backbone interact. energy: -0.775
local terms energy: -156.519747
where:
bonds (distance) C4'-P energy: -33.636
bonds (distance) P-C4' energy: -28.193
flat angles C4'-P-C4' energy: -35.352
flat angles P-C4'-P energy: -23.046
tors. eta vs tors. theta energy: -36.293
Dist. restrs. and SS energy: 1.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -523.899356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.899356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.115595 (E_RNA)
where:
Base-Base interactions energy: -345.591
where: short stacking energy: -146.846
Base-Backbone interact. energy: -1.589
local terms energy: -176.935020
where:
bonds (distance) C4'-P energy: -35.814
bonds (distance) P-C4' energy: -38.874
flat angles C4'-P-C4' energy: -38.154
flat angles P-C4'-P energy: -21.584
tors. eta vs tors. theta energy: -42.508
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: 1
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -525.101078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.101078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.890939 (E_RNA)
where:
Base-Base interactions energy: -370.036
where: short stacking energy: -147.864
Base-Backbone interact. energy: 0.958
local terms energy: -156.812804
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -36.694
flat angles C4'-P-C4' energy: -27.436
flat angles P-C4'-P energy: -18.331
tors. eta vs tors. theta energy: -43.970
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -499.963470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.963470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.109838 (E_RNA)
where:
Base-Base interactions energy: -345.562
where: short stacking energy: -132.956
Base-Backbone interact. energy: -0.374
local terms energy: -154.173247
where:
bonds (distance) C4'-P energy: -34.787
bonds (distance) P-C4' energy: -31.543
flat angles C4'-P-C4' energy: -32.796
flat angles P-C4'-P energy: -17.006
tors. eta vs tors. theta energy: -38.041
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -495.075121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.075121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.792085 (E_RNA)
where:
Base-Base interactions energy: -331.626
where: short stacking energy: -132.763
Base-Backbone interact. energy: -1.943
local terms energy: -162.223841
where:
bonds (distance) C4'-P energy: -31.948
bonds (distance) P-C4' energy: -27.292
flat angles C4'-P-C4' energy: -38.433
flat angles P-C4'-P energy: -26.035
tors. eta vs tors. theta energy: -38.515
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: 6, replica: 6
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -474.440086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.440086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.660746 (E_RNA)
where:
Base-Base interactions energy: -338.009
where: short stacking energy: -131.942
Base-Backbone interact. energy: -0.342
local terms energy: -136.309851
where:
bonds (distance) C4'-P energy: -29.243
bonds (distance) P-C4' energy: -24.614
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -18.259
tors. eta vs tors. theta energy: -33.630
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: 7, replica: 8
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -471.454536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.454536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.580977 (E_RNA)
where:
Base-Base interactions energy: -336.193
where: short stacking energy: -126.297
Base-Backbone interact. energy: -0.663
local terms energy: -134.724945
where:
bonds (distance) C4'-P energy: -26.019
bonds (distance) P-C4' energy: -26.014
flat angles C4'-P-C4' energy: -34.691
flat angles P-C4'-P energy: -14.611
tors. eta vs tors. theta energy: -33.390
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -454.182483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.182483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.615390 (E_RNA)
where:
Base-Base interactions energy: -323.872
where: short stacking energy: -132.313
Base-Backbone interact. energy: -0.447
local terms energy: -130.296646
where:
bonds (distance) C4'-P energy: -19.191
bonds (distance) P-C4' energy: -32.304
flat angles C4'-P-C4' energy: -25.060
flat angles P-C4'-P energy: -15.962
tors. eta vs tors. theta energy: -37.778
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: 9, replica: 2
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -406.334369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.334369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.164303 (E_RNA)
where:
Base-Base interactions energy: -274.914
where: short stacking energy: -113.103
Base-Backbone interact. energy: -0.608
local terms energy: -131.643017
where:
bonds (distance) C4'-P energy: -29.625
bonds (distance) P-C4' energy: -30.059
flat angles C4'-P-C4' energy: -30.827
flat angles P-C4'-P energy: -18.641
tors. eta vs tors. theta energy: -22.492
Dist. restrs. and SS energy: 0.830 (S_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: 265
Temperature: 1.350000
Total energy: -421.276464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.276464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.608003 (E_RNA)
where:
Base-Base interactions energy: -299.892
where: short stacking energy: -117.620
Base-Backbone interact. energy: -0.388
local terms energy: -124.327992
where:
bonds (distance) C4'-P energy: -15.243
bonds (distance) P-C4' energy: -31.627
flat angles C4'-P-C4' energy: -28.803
flat angles P-C4'-P energy: -16.820
tors. eta vs tors. theta energy: -31.834
Dist. restrs. and SS energy: 3.332 (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: 10
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -526.305943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.305943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.337335 (E_RNA)
where:
Base-Base interactions energy: -373.057
where: short stacking energy: -145.388
Base-Backbone interact. energy: 0.661
local terms energy: -154.941220
where:
bonds (distance) C4'-P energy: -30.468
bonds (distance) P-C4' energy: -34.291
flat angles C4'-P-C4' energy: -33.086
flat angles P-C4'-P energy: -15.532
tors. eta vs tors. theta energy: -41.564
Dist. restrs. and SS energy: 1.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -526.889343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.889343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.297668 (E_RNA)
where:
Base-Base interactions energy: -351.106
where: short stacking energy: -153.966
Base-Backbone interact. energy: -1.374
local terms energy: -174.817248
where:
bonds (distance) C4'-P energy: -37.027
bonds (distance) P-C4' energy: -32.717
flat angles C4'-P-C4' energy: -39.558
flat angles P-C4'-P energy: -19.231
tors. eta vs tors. theta energy: -46.283
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -534.310572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.310572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.649736 (E_RNA)
where:
Base-Base interactions energy: -370.122
where: short stacking energy: -144.240
Base-Backbone interact. energy: -0.459
local terms energy: -164.068945
where:
bonds (distance) C4'-P energy: -31.055
bonds (distance) P-C4' energy: -33.416
flat angles C4'-P-C4' energy: -37.554
flat angles P-C4'-P energy: -17.285
tors. eta vs tors. theta energy: -44.759
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: 4, replica: 4
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -502.589650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.589650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.203279 (E_RNA)
where:
Base-Base interactions energy: -349.551
where: short stacking energy: -138.195
Base-Backbone interact. energy: -0.652
local terms energy: -153.000601
where:
bonds (distance) C4'-P energy: -28.578
bonds (distance) P-C4' energy: -31.396
flat angles C4'-P-C4' energy: -40.889
flat angles P-C4'-P energy: -15.059
tors. eta vs tors. theta energy: -37.078
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: 5, replica: 6
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -481.864894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.864894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.400222 (E_RNA)
where:
Base-Base interactions energy: -334.991
where: short stacking energy: -127.495
Base-Backbone interact. energy: -0.200
local terms energy: -147.209145
where:
bonds (distance) C4'-P energy: -28.268
bonds (distance) P-C4' energy: -32.947
flat angles C4'-P-C4' energy: -35.127
flat angles P-C4'-P energy: -19.321
tors. eta vs tors. theta energy: -31.547
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -491.881356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.881356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.206853 (E_RNA)
where:
Base-Base interactions energy: -345.344
where: short stacking energy: -146.895
Base-Backbone interact. energy: 1.475
local terms energy: -148.337436
where:
bonds (distance) C4'-P energy: -19.106
bonds (distance) P-C4' energy: -37.043
flat angles C4'-P-C4' energy: -34.306
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -34.932
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: 5
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -473.720257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.720257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.152598 (E_RNA)
where:
Base-Base interactions energy: -339.914
where: short stacking energy: -141.970
Base-Backbone interact. energy: -0.576
local terms energy: -133.662030
where:
bonds (distance) C4'-P energy: -26.161
bonds (distance) P-C4' energy: -15.634
flat angles C4'-P-C4' energy: -34.907
flat angles P-C4'-P energy: -21.186
tors. eta vs tors. theta energy: -35.775
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: 8, replica: 8
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -469.993440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.993440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.415101 (E_RNA)
where:
Base-Base interactions energy: -341.338
where: short stacking energy: -123.337
Base-Backbone interact. energy: -0.577
local terms energy: -128.499401
where:
bonds (distance) C4'-P energy: -22.603
bonds (distance) P-C4' energy: -27.847
flat angles C4'-P-C4' energy: -29.405
flat angles P-C4'-P energy: -16.661
tors. eta vs tors. theta energy: -31.984
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: 9, replica: 2
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -445.271527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.271527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.725490 (E_RNA)
where:
Base-Base interactions energy: -310.413
where: short stacking energy: -122.778
Base-Backbone interact. energy: 2.208
local terms energy: -137.520976
where:
bonds (distance) C4'-P energy: -28.266
bonds (distance) P-C4' energy: -37.056
flat angles C4'-P-C4' energy: -20.653
flat angles P-C4'-P energy: -18.424
tors. eta vs tors. theta energy: -33.123
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -411.371045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.371045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.691355 (E_RNA)
where:
Base-Base interactions energy: -297.168
where: short stacking energy: -107.588
Base-Backbone interact. energy: 0.968
local terms energy: -118.491390
where:
bonds (distance) C4'-P energy: -25.315
bonds (distance) P-C4' energy: -31.366
flat angles C4'-P-C4' energy: -19.828
flat angles P-C4'-P energy: -16.620
tors. eta vs tors. theta energy: -25.361
Dist. restrs. and SS energy: 3.320 (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: 10
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -528.097418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.097418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.566063 (E_RNA)
where:
Base-Base interactions energy: -364.179
where: short stacking energy: -140.630
Base-Backbone interact. energy: -2.158
local terms energy: -162.229264
where:
bonds (distance) C4'-P energy: -30.684
bonds (distance) P-C4' energy: -34.525
flat angles C4'-P-C4' energy: -36.081
flat angles P-C4'-P energy: -19.343
tors. eta vs tors. theta energy: -41.598
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: 2, replica: 1
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -540.860279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.860279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.292754 (E_RNA)
where:
Base-Base interactions energy: -386.418
where: short stacking energy: -146.922
Base-Backbone interact. energy: -0.308
local terms energy: -154.566671
where:
bonds (distance) C4'-P energy: -29.712
bonds (distance) P-C4' energy: -30.204
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -24.094
tors. eta vs tors. theta energy: -38.600
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: 3, replica: 3
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -523.122461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.122461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.388615 (E_RNA)
where:
Base-Base interactions energy: -361.807
where: short stacking energy: -143.765
Base-Backbone interact. energy: -0.177
local terms energy: -161.404944
where:
bonds (distance) C4'-P energy: -31.231
bonds (distance) P-C4' energy: -33.679
flat angles C4'-P-C4' energy: -32.960
flat angles P-C4'-P energy: -23.009
tors. eta vs tors. theta energy: -40.526
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -501.181089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.181089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.359638 (E_RNA)
where:
Base-Base interactions energy: -346.987
where: short stacking energy: -144.129
Base-Backbone interact. energy: -0.394
local terms energy: -153.978015
where:
bonds (distance) C4'-P energy: -28.360
bonds (distance) P-C4' energy: -24.900
flat angles C4'-P-C4' energy: -33.940
flat angles P-C4'-P energy: -21.874
tors. eta vs tors. theta energy: -44.903
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: 6
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -497.925101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.925101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.207961 (E_RNA)
where:
Base-Base interactions energy: -343.292
where: short stacking energy: -141.394
Base-Backbone interact. energy: -1.315
local terms energy: -153.600873
where:
bonds (distance) C4'-P energy: -34.504
bonds (distance) P-C4' energy: -30.383
flat angles C4'-P-C4' energy: -32.662
flat angles P-C4'-P energy: -19.080
tors. eta vs tors. theta energy: -36.972
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: 7
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -479.772705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.772705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.075340 (E_RNA)
where:
Base-Base interactions energy: -334.095
where: short stacking energy: -127.962
Base-Backbone interact. energy: -1.320
local terms energy: -144.660212
where:
bonds (distance) C4'-P energy: -29.708
bonds (distance) P-C4' energy: -24.740
flat angles C4'-P-C4' energy: -32.601
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -35.039
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: 7, replica: 5
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -466.740594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.740594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.937929 (E_RNA)
where:
Base-Base interactions energy: -331.947
where: short stacking energy: -129.366
Base-Backbone interact. energy: 0.800
local terms energy: -135.790100
where:
bonds (distance) C4'-P energy: -23.457
bonds (distance) P-C4' energy: -32.060
flat angles C4'-P-C4' energy: -29.012
flat angles P-C4'-P energy: -17.253
tors. eta vs tors. theta energy: -34.009
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: 267
Temperature: 1.250000
Total energy: -447.442160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.442160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.937569 (E_RNA)
where:
Base-Base interactions energy: -317.014
where: short stacking energy: -121.418
Base-Backbone interact. energy: 1.173
local terms energy: -132.096436
where:
bonds (distance) C4'-P energy: -27.654
bonds (distance) P-C4' energy: -22.479
flat angles C4'-P-C4' energy: -36.781
flat angles P-C4'-P energy: -18.067
tors. eta vs tors. theta energy: -27.116
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -461.152729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.152729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.652388 (E_RNA)
where:
Base-Base interactions energy: -327.810
where: short stacking energy: -123.920
Base-Backbone interact. energy: -0.195
local terms energy: -133.646565
where:
bonds (distance) C4'-P energy: -25.957
bonds (distance) P-C4' energy: -19.603
flat angles C4'-P-C4' energy: -34.462
flat angles P-C4'-P energy: -15.496
tors. eta vs tors. theta energy: -38.128
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: 9
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -378.087141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.087141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.512577 (E_RNA)
where:
Base-Base interactions energy: -263.476
where: short stacking energy: -104.834
Base-Backbone interact. energy: 0.385
local terms energy: -118.421708
where:
bonds (distance) C4'-P energy: -29.605
bonds (distance) P-C4' energy: -28.700
flat angles C4'-P-C4' energy: -23.058
flat angles P-C4'-P energy: -16.533
tors. eta vs tors. theta energy: -20.525
Dist. restrs. and SS energy: 3.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -552.811297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.811297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.227458 (E_RNA)
where:
Base-Base interactions energy: -378.053
where: short stacking energy: -150.769
Base-Backbone interact. energy: 1.583
local terms energy: -176.757002
where:
bonds (distance) C4'-P energy: -32.438
bonds (distance) P-C4' energy: -41.272
flat angles C4'-P-C4' energy: -39.211
flat angles P-C4'-P energy: -22.161
tors. eta vs tors. theta energy: -41.675
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -542.296484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.296484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.676549 (E_RNA)
where:
Base-Base interactions energy: -373.176
where: short stacking energy: -154.948
Base-Backbone interact. energy: -0.070
local terms energy: -169.429662
where:
bonds (distance) C4'-P energy: -25.559
bonds (distance) P-C4' energy: -39.067
flat angles C4'-P-C4' energy: -37.507
flat angles P-C4'-P energy: -23.708
tors. eta vs tors. theta energy: -43.588
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: 3, replica: 3
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -522.807272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.807272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.552753 (E_RNA)
where:
Base-Base interactions energy: -373.424
where: short stacking energy: -154.035
Base-Backbone interact. energy: -0.300
local terms energy: -150.829130
where:
bonds (distance) C4'-P energy: -33.148
bonds (distance) P-C4' energy: -30.573
flat angles C4'-P-C4' energy: -29.476
flat angles P-C4'-P energy: -14.144
tors. eta vs tors. theta energy: -43.487
Dist. restrs. and SS energy: 1.745 (S_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: 268
Temperature: 1.050000
Total energy: -512.099482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.099482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.149987 (E_RNA)
where:
Base-Base interactions energy: -356.962
where: short stacking energy: -145.068
Base-Backbone interact. energy: -2.460
local terms energy: -152.727169
where:
bonds (distance) C4'-P energy: -27.023
bonds (distance) P-C4' energy: -31.864
flat angles C4'-P-C4' energy: -34.920
flat angles P-C4'-P energy: -17.523
tors. eta vs tors. theta energy: -41.397
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -503.538897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.538897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.738042 (E_RNA)
where:
Base-Base interactions energy: -349.966
where: short stacking energy: -147.802
Base-Backbone interact. energy: -1.139
local terms energy: -152.633615
where:
bonds (distance) C4'-P energy: -23.976
bonds (distance) P-C4' energy: -32.987
flat angles C4'-P-C4' energy: -30.023
flat angles P-C4'-P energy: -25.366
tors. eta vs tors. theta energy: -40.281
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -487.800064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.800064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.452895 (E_RNA)
where:
Base-Base interactions energy: -342.028
where: short stacking energy: -143.641
Base-Backbone interact. energy: -0.268
local terms energy: -146.157020
where:
bonds (distance) C4'-P energy: -29.873
bonds (distance) P-C4' energy: -33.274
flat angles C4'-P-C4' energy: -32.231
flat angles P-C4'-P energy: -14.238
tors. eta vs tors. theta energy: -36.541
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -457.211979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.211979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.976467 (E_RNA)
where:
Base-Base interactions energy: -309.934
where: short stacking energy: -115.486
Base-Backbone interact. energy: -1.559
local terms energy: -147.483096
where:
bonds (distance) C4'-P energy: -31.583
bonds (distance) P-C4' energy: -25.677
flat angles C4'-P-C4' energy: -34.714
flat angles P-C4'-P energy: -23.822
tors. eta vs tors. theta energy: -31.688
Dist. restrs. and SS energy: 1.764 (S_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: 268
Temperature: 1.250000
Total energy: -454.145035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.145035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.851462 (E_RNA)
where:
Base-Base interactions energy: -317.153
where: short stacking energy: -129.721
Base-Backbone interact. energy: -0.343
local terms energy: -137.354732
where:
bonds (distance) C4'-P energy: -25.222
bonds (distance) P-C4' energy: -26.870
flat angles C4'-P-C4' energy: -34.949
flat angles P-C4'-P energy: -18.907
tors. eta vs tors. theta energy: -31.407
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: 9, replica: 8
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -446.351721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.351721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.896683 (E_RNA)
where:
Base-Base interactions energy: -320.464
where: short stacking energy: -119.813
Base-Backbone interact. energy: -0.236
local terms energy: -126.196884
where:
bonds (distance) C4'-P energy: -26.960
bonds (distance) P-C4' energy: -29.885
flat angles C4'-P-C4' energy: -22.115
flat angles P-C4'-P energy: -19.432
tors. eta vs tors. theta energy: -27.805
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: 9
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -411.669617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.669617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.379286 (E_RNA)
where:
Base-Base interactions energy: -288.116
where: short stacking energy: -99.422
Base-Backbone interact. energy: 0.991
local terms energy: -127.254342
where:
bonds (distance) C4'-P energy: -23.587
bonds (distance) P-C4' energy: -32.302
flat angles C4'-P-C4' energy: -31.758
flat angles P-C4'-P energy: -15.426
tors. eta vs tors. theta energy: -24.180
Dist. restrs. and SS energy: 2.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -552.630418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.630418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.832001 (E_RNA)
where:
Base-Base interactions energy: -389.463
where: short stacking energy: -150.396
Base-Backbone interact. energy: -0.490
local terms energy: -162.879111
where:
bonds (distance) C4'-P energy: -33.419
bonds (distance) P-C4' energy: -31.802
flat angles C4'-P-C4' energy: -36.631
flat angles P-C4'-P energy: -18.922
tors. eta vs tors. theta energy: -42.105
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: 10
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -534.638571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.638571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.447717 (E_RNA)
where:
Base-Base interactions energy: -371.129
where: short stacking energy: -154.379
Base-Backbone interact. energy: -0.496
local terms energy: -163.823460
where:
bonds (distance) C4'-P energy: -25.725
bonds (distance) P-C4' energy: -30.706
flat angles C4'-P-C4' energy: -37.866
flat angles P-C4'-P energy: -22.307
tors. eta vs tors. theta energy: -47.219
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: 3, replica: 3
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -510.273402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.273402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.771377 (E_RNA)
where:
Base-Base interactions energy: -340.002
where: short stacking energy: -142.182
Base-Backbone interact. energy: -0.532
local terms energy: -170.236864
where:
bonds (distance) C4'-P energy: -34.171
bonds (distance) P-C4' energy: -35.753
flat angles C4'-P-C4' energy: -31.863
flat angles P-C4'-P energy: -27.291
tors. eta vs tors. theta energy: -41.158
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: 4
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -509.846676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.846676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.074474 (E_RNA)
where:
Base-Base interactions energy: -360.333
where: short stacking energy: -140.468
Base-Backbone interact. energy: -0.339
local terms energy: -149.402225
where:
bonds (distance) C4'-P energy: -28.996
bonds (distance) P-C4' energy: -25.079
flat angles C4'-P-C4' energy: -34.542
flat angles P-C4'-P energy: -18.776
tors. eta vs tors. theta energy: -42.010
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -517.553188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.553188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.639815 (E_RNA)
where:
Base-Base interactions energy: -354.065
where: short stacking energy: -136.924
Base-Backbone interact. energy: -0.504
local terms energy: -163.071161
where:
bonds (distance) C4'-P energy: -30.465
bonds (distance) P-C4' energy: -31.773
flat angles C4'-P-C4' energy: -37.266
flat angles P-C4'-P energy: -25.054
tors. eta vs tors. theta energy: -38.513
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -459.198674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.198674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.930222 (E_RNA)
where:
Base-Base interactions energy: -322.221
where: short stacking energy: -130.838
Base-Backbone interact. energy: -0.249
local terms energy: -137.460202
where:
bonds (distance) C4'-P energy: -26.346
bonds (distance) P-C4' energy: -27.284
flat angles C4'-P-C4' energy: -32.166
flat angles P-C4'-P energy: -19.978
tors. eta vs tors. theta energy: -31.686
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -471.632269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.632269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.072375 (E_RNA)
where:
Base-Base interactions energy: -334.157
where: short stacking energy: -143.502
Base-Backbone interact. energy: -0.348
local terms energy: -137.567533
where:
bonds (distance) C4'-P energy: -19.250
bonds (distance) P-C4' energy: -28.134
flat angles C4'-P-C4' energy: -29.698
flat angles P-C4'-P energy: -20.291
tors. eta vs tors. theta energy: -40.195
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: 8
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -463.239713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.239713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.017857 (E_RNA)
where:
Base-Base interactions energy: -318.557
where: short stacking energy: -115.399
Base-Backbone interact. energy: -0.341
local terms energy: -145.119793
where:
bonds (distance) C4'-P energy: -23.801
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -30.532
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -38.658
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: 9, replica: 5
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -434.984143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.984143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.535113 (E_RNA)
where:
Base-Base interactions energy: -304.096
where: short stacking energy: -122.275
Base-Backbone interact. energy: -0.623
local terms energy: -130.816013
where:
bonds (distance) C4'-P energy: -25.277
bonds (distance) P-C4' energy: -21.391
flat angles C4'-P-C4' energy: -32.646
flat angles P-C4'-P energy: -21.266
tors. eta vs tors. theta energy: -30.235
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: 9
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -442.543821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.543821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.427641 (E_RNA)
where:
Base-Base interactions energy: -309.557
where: short stacking energy: -122.037
Base-Backbone interact. energy: -0.659
local terms energy: -133.211533
where:
bonds (distance) C4'-P energy: -31.637
bonds (distance) P-C4' energy: -29.800
flat angles C4'-P-C4' energy: -28.617
flat angles P-C4'-P energy: -18.431
tors. eta vs tors. theta energy: -24.727
Dist. restrs. and SS energy: 0.884 (S_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: 270
Temperature: 0.900000
Total energy: -540.248005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.248005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.780828 (E_RNA)
where:
Base-Base interactions energy: -382.993
where: short stacking energy: -155.929
Base-Backbone interact. energy: -0.612
local terms energy: -157.175148
where:
bonds (distance) C4'-P energy: -28.696
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -31.413
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -47.247
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -542.830174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.830174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.497655 (E_RNA)
where:
Base-Base interactions energy: -388.863
where: short stacking energy: -155.736
Base-Backbone interact. energy: -0.478
local terms energy: -154.157118
where:
bonds (distance) C4'-P energy: -27.514
bonds (distance) P-C4' energy: -35.985
flat angles C4'-P-C4' energy: -34.991
flat angles P-C4'-P energy: -16.275
tors. eta vs tors. theta energy: -39.391
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -511.794693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.794693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.440664 (E_RNA)
where:
Base-Base interactions energy: -348.755
where: short stacking energy: -138.714
Base-Backbone interact. energy: 0.377
local terms energy: -164.063137
where:
bonds (distance) C4'-P energy: -33.003
bonds (distance) P-C4' energy: -26.829
flat angles C4'-P-C4' energy: -38.357
flat angles P-C4'-P energy: -22.627
tors. eta vs tors. theta energy: -43.246
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: 4, replica: 3
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -511.223964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.223964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.576750 (E_RNA)
where:
Base-Base interactions energy: -356.308
where: short stacking energy: -143.967
Base-Backbone interact. energy: 1.849
local terms energy: -157.117192
where:
bonds (distance) C4'-P energy: -30.898
bonds (distance) P-C4' energy: -29.918
flat angles C4'-P-C4' energy: -35.546
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -39.989
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -505.094102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.094102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.377510 (E_RNA)
where:
Base-Base interactions energy: -357.001
where: short stacking energy: -144.613
Base-Backbone interact. energy: 0.876
local terms energy: -149.251549
where:
bonds (distance) C4'-P energy: -37.548
bonds (distance) P-C4' energy: -20.329
flat angles C4'-P-C4' energy: -34.739
flat angles P-C4'-P energy: -17.411
tors. eta vs tors. theta energy: -39.224
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: 2
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -476.965541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.965541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.482605 (E_RNA)
where:
Base-Base interactions energy: -332.878
where: short stacking energy: -139.839
Base-Backbone interact. energy: -0.456
local terms energy: -144.148604
where:
bonds (distance) C4'-P energy: -28.928
bonds (distance) P-C4' energy: -29.351
flat angles C4'-P-C4' energy: -34.166
flat angles P-C4'-P energy: -18.249
tors. eta vs tors. theta energy: -33.455
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: 7, replica: 6
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -467.568943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.568943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.643106 (E_RNA)
where:
Base-Base interactions energy: -334.310
where: short stacking energy: -134.737
Base-Backbone interact. energy: -0.375
local terms energy: -133.958591
where:
bonds (distance) C4'-P energy: -25.620
bonds (distance) P-C4' energy: -27.034
flat angles C4'-P-C4' energy: -31.258
flat angles P-C4'-P energy: -12.028
tors. eta vs tors. theta energy: -38.018
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: 8, replica: 8
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -479.597936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.597936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.827510 (E_RNA)
where:
Base-Base interactions energy: -338.107
where: short stacking energy: -129.780
Base-Backbone interact. energy: -1.265
local terms energy: -140.455114
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -25.059
flat angles C4'-P-C4' energy: -34.754
flat angles P-C4'-P energy: -19.405
tors. eta vs tors. theta energy: -35.382
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: 270
Temperature: 1.300000
Total energy: -435.918532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.918532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.000571 (E_RNA)
where:
Base-Base interactions energy: -305.413
where: short stacking energy: -128.235
Base-Backbone interact. energy: -0.451
local terms energy: -132.136740
where:
bonds (distance) C4'-P energy: -24.655
bonds (distance) P-C4' energy: -24.387
flat angles C4'-P-C4' energy: -24.879
flat angles P-C4'-P energy: -20.735
tors. eta vs tors. theta energy: -37.481
Dist. restrs. and SS energy: 2.082 (S_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: 270
Temperature: 1.350000
Total energy: -416.399679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.399679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.823292 (E_RNA)
where:
Base-Base interactions energy: -305.008
where: short stacking energy: -118.275
Base-Backbone interact. energy: 1.551
local terms energy: -113.366204
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -20.878
flat angles C4'-P-C4' energy: -16.784
flat angles P-C4'-P energy: -16.706
tors. eta vs tors. theta energy: -31.749
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -533.503249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.503249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.176855 (E_RNA)
where:
Base-Base interactions energy: -363.686
where: short stacking energy: -143.431
Base-Backbone interact. energy: -0.112
local terms energy: -170.379123
where:
bonds (distance) C4'-P energy: -34.428
bonds (distance) P-C4' energy: -31.335
flat angles C4'-P-C4' energy: -37.276
flat angles P-C4'-P energy: -28.441
tors. eta vs tors. theta energy: -38.899
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -537.115477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.115477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.328983 (E_RNA)
where:
Base-Base interactions energy: -377.482
where: short stacking energy: -142.723
Base-Backbone interact. energy: -0.798
local terms energy: -159.049119
where:
bonds (distance) C4'-P energy: -35.404
bonds (distance) P-C4' energy: -32.121
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -19.088
tors. eta vs tors. theta energy: -39.438
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: 4
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -512.118488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.118488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.188252 (E_RNA)
where:
Base-Base interactions energy: -356.149
where: short stacking energy: -146.420
Base-Backbone interact. energy: -0.351
local terms energy: -155.688144
where:
bonds (distance) C4'-P energy: -27.873
bonds (distance) P-C4' energy: -31.538
flat angles C4'-P-C4' energy: -34.683
flat angles P-C4'-P energy: -17.952
tors. eta vs tors. theta energy: -43.641
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -516.397626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.397626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.514173 (E_RNA)
where:
Base-Base interactions energy: -364.187
where: short stacking energy: -143.212
Base-Backbone interact. energy: -0.133
local terms energy: -152.195025
where:
bonds (distance) C4'-P energy: -35.566
bonds (distance) P-C4' energy: -29.392
flat angles C4'-P-C4' energy: -27.061
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -37.611
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: 3
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -490.666816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.666816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.283125 (E_RNA)
where:
Base-Base interactions energy: -341.727
where: short stacking energy: -142.551
Base-Backbone interact. energy: -0.545
local terms energy: -149.011838
where:
bonds (distance) C4'-P energy: -27.080
bonds (distance) P-C4' energy: -26.156
flat angles C4'-P-C4' energy: -29.357
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -43.319
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: 2
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -478.045715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.045715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.711746 (E_RNA)
where:
Base-Base interactions energy: -338.329
where: short stacking energy: -131.343
Base-Backbone interact. energy: -1.596
local terms energy: -138.786456
where:
bonds (distance) C4'-P energy: -18.712
bonds (distance) P-C4' energy: -36.101
flat angles C4'-P-C4' energy: -30.902
flat angles P-C4'-P energy: -17.390
tors. eta vs tors. theta energy: -35.682
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: 7, replica: 6
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -491.688939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.688939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.483776 (E_RNA)
where:
Base-Base interactions energy: -343.697
where: short stacking energy: -132.705
Base-Backbone interact. energy: -3.161
local terms energy: -145.625134
where:
bonds (distance) C4'-P energy: -29.171
bonds (distance) P-C4' energy: -29.634
flat angles C4'-P-C4' energy: -32.119
flat angles P-C4'-P energy: -18.230
tors. eta vs tors. theta energy: -36.473
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: 8, replica: 5
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -467.125597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.125597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.777691 (E_RNA)
where:
Base-Base interactions energy: -320.763
where: short stacking energy: -129.616
Base-Backbone interact. energy: -0.716
local terms energy: -146.298617
where:
bonds (distance) C4'-P energy: -26.817
bonds (distance) P-C4' energy: -33.466
flat angles C4'-P-C4' energy: -29.560
flat angles P-C4'-P energy: -25.834
tors. eta vs tors. theta energy: -30.621
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -463.341284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.341284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.711917 (E_RNA)
where:
Base-Base interactions energy: -324.081
where: short stacking energy: -122.124
Base-Backbone interact. energy: -0.697
local terms energy: -138.934739
where:
bonds (distance) C4'-P energy: -23.955
bonds (distance) P-C4' energy: -29.341
flat angles C4'-P-C4' energy: -31.145
flat angles P-C4'-P energy: -21.438
tors. eta vs tors. theta energy: -33.056
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: 9
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -432.656917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.656917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.412790 (E_RNA)
where:
Base-Base interactions energy: -297.079
where: short stacking energy: -123.021
Base-Backbone interact. energy: -0.137
local terms energy: -136.197162
where:
bonds (distance) C4'-P energy: -22.434
bonds (distance) P-C4' energy: -29.548
flat angles C4'-P-C4' energy: -26.791
flat angles P-C4'-P energy: -23.007
tors. eta vs tors. theta energy: -34.417
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -551.566797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.566797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.648496 (E_RNA)
where:
Base-Base interactions energy: -388.650
where: short stacking energy: -144.754
Base-Backbone interact. energy: -0.528
local terms energy: -162.470437
where:
bonds (distance) C4'-P energy: -37.191
bonds (distance) P-C4' energy: -28.623
flat angles C4'-P-C4' energy: -30.507
flat angles P-C4'-P energy: -25.898
tors. eta vs tors. theta energy: -40.251
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -537.467633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.467633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.807402 (E_RNA)
where:
Base-Base interactions energy: -363.526
where: short stacking energy: -165.754
Base-Backbone interact. energy: -0.319
local terms energy: -173.962465
where:
bonds (distance) C4'-P energy: -35.681
bonds (distance) P-C4' energy: -36.960
flat angles C4'-P-C4' energy: -31.473
flat angles P-C4'-P energy: -25.870
tors. eta vs tors. theta energy: -43.979
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -515.959491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.959491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.004574 (E_RNA)
where:
Base-Base interactions energy: -359.350
where: short stacking energy: -148.440
Base-Backbone interact. energy: -0.675
local terms energy: -155.979702
where:
bonds (distance) C4'-P energy: -28.950
bonds (distance) P-C4' energy: -30.332
flat angles C4'-P-C4' energy: -36.808
flat angles P-C4'-P energy: -17.345
tors. eta vs tors. theta energy: -42.544
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -512.042935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.042935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.270978 (E_RNA)
where:
Base-Base interactions energy: -349.298
where: short stacking energy: -152.894
Base-Backbone interact. energy: -0.634
local terms energy: -162.339269
where:
bonds (distance) C4'-P energy: -36.772
bonds (distance) P-C4' energy: -32.662
flat angles C4'-P-C4' energy: -33.143
flat angles P-C4'-P energy: -18.468
tors. eta vs tors. theta energy: -41.293
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -500.515808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.515808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.514617 (E_RNA)
where:
Base-Base interactions energy: -349.027
where: short stacking energy: -147.536
Base-Backbone interact. energy: -0.387
local terms energy: -152.101342
where:
bonds (distance) C4'-P energy: -26.537
bonds (distance) P-C4' energy: -21.783
flat angles C4'-P-C4' energy: -35.231
flat angles P-C4'-P energy: -28.764
tors. eta vs tors. theta energy: -39.786
Dist. restrs. and SS energy: 0.999 (S_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: 272
Temperature: 1.150000
Total energy: -484.525846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.525846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.332549 (E_RNA)
where:
Base-Base interactions energy: -331.736
where: short stacking energy: -127.869
Base-Backbone interact. energy: 1.538
local terms energy: -155.134692
where:
bonds (distance) C4'-P energy: -28.193
bonds (distance) P-C4' energy: -27.911
flat angles C4'-P-C4' energy: -35.001
flat angles P-C4'-P energy: -24.126
tors. eta vs tors. theta energy: -39.904
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: 7, replica: 6
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -479.768219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.768219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.855547 (E_RNA)
where:
Base-Base interactions energy: -337.027
where: short stacking energy: -123.857
Base-Backbone interact. energy: -0.229
local terms energy: -143.599628
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -30.412
flat angles C4'-P-C4' energy: -30.950
flat angles P-C4'-P energy: -20.926
tors. eta vs tors. theta energy: -37.326
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: 8, replica: 5
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -469.496190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.496190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.144897 (E_RNA)
where:
Base-Base interactions energy: -313.117
where: short stacking energy: -120.504
Base-Backbone interact. energy: -2.478
local terms energy: -154.550195
where:
bonds (distance) C4'-P energy: -28.395
bonds (distance) P-C4' energy: -35.728
flat angles C4'-P-C4' energy: -32.959
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -33.676
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: 9, replica: 9
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -441.543568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.543568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.377310 (E_RNA)
where:
Base-Base interactions energy: -301.734
where: short stacking energy: -117.999
Base-Backbone interact. energy: -0.277
local terms energy: -140.366272
where:
bonds (distance) C4'-P energy: -26.022
bonds (distance) P-C4' energy: -29.958
flat angles C4'-P-C4' energy: -31.969
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -31.793
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: 10, replica: 8
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -419.190655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.190655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.930389 (E_RNA)
where:
Base-Base interactions energy: -293.616
where: short stacking energy: -119.099
Base-Backbone interact. energy: 0.305
local terms energy: -126.619435
where:
bonds (distance) C4'-P energy: -15.683
bonds (distance) P-C4' energy: -27.838
flat angles C4'-P-C4' energy: -30.055
flat angles P-C4'-P energy: -22.143
tors. eta vs tors. theta energy: -30.900
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: 1, replica: 1
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -551.211322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.211322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.618423 (E_RNA)
where:
Base-Base interactions energy: -379.750
where: short stacking energy: -152.082
Base-Backbone interact. energy: -0.667
local terms energy: -171.200664
where:
bonds (distance) C4'-P energy: -36.154
bonds (distance) P-C4' energy: -37.537
flat angles C4'-P-C4' energy: -28.473
flat angles P-C4'-P energy: -23.109
tors. eta vs tors. theta energy: -45.928
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: 2, replica: 7
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -526.887398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.887398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.336145 (E_RNA)
where:
Base-Base interactions energy: -361.357
where: short stacking energy: -146.256
Base-Backbone interact. energy: -0.560
local terms energy: -165.419900
where:
bonds (distance) C4'-P energy: -32.610
bonds (distance) P-C4' energy: -31.664
flat angles C4'-P-C4' energy: -37.195
flat angles P-C4'-P energy: -23.024
tors. eta vs tors. theta energy: -40.927
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: 3, replica: 10
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -513.089620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.089620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.766889 (E_RNA)
where:
Base-Base interactions energy: -352.454
where: short stacking energy: -163.381
Base-Backbone interact. energy: -0.766
local terms energy: -160.547364
where:
bonds (distance) C4'-P energy: -28.310
bonds (distance) P-C4' energy: -32.075
flat angles C4'-P-C4' energy: -34.485
flat angles P-C4'-P energy: -24.876
tors. eta vs tors. theta energy: -40.802
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: 4, replica: 3
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -499.280338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.280338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.109891 (E_RNA)
where:
Base-Base interactions energy: -338.139
where: short stacking energy: -140.640
Base-Backbone interact. energy: -0.569
local terms energy: -161.402413
where:
bonds (distance) C4'-P energy: -26.622
bonds (distance) P-C4' energy: -34.617
flat angles C4'-P-C4' energy: -38.368
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -40.518
Dist. restrs. and SS energy: 0.830 (S_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: 273
Temperature: 1.100000
Total energy: -500.647025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.647025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.151849 (E_RNA)
where:
Base-Base interactions energy: -359.923
where: short stacking energy: -141.199
Base-Backbone interact. energy: -0.712
local terms energy: -140.516028
where:
bonds (distance) C4'-P energy: -27.438
bonds (distance) P-C4' energy: -27.644
flat angles C4'-P-C4' energy: -29.471
flat angles P-C4'-P energy: -16.684
tors. eta vs tors. theta energy: -39.280
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: 6
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -497.204595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.204595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.344779 (E_RNA)
where:
Base-Base interactions energy: -340.771
where: short stacking energy: -134.862
Base-Backbone interact. energy: -1.487
local terms energy: -156.086435
where:
bonds (distance) C4'-P energy: -29.695
bonds (distance) P-C4' energy: -27.181
flat angles C4'-P-C4' energy: -33.279
flat angles P-C4'-P energy: -25.354
tors. eta vs tors. theta energy: -40.578
Dist. restrs. and SS energy: 1.140 (S_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: 273
Temperature: 1.200000
Total energy: -477.505973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.505973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.277300 (E_RNA)
where:
Base-Base interactions energy: -330.106
where: short stacking energy: -138.166
Base-Backbone interact. energy: -0.602
local terms energy: -147.569137
where:
bonds (distance) C4'-P energy: -19.050
bonds (distance) P-C4' energy: -32.441
flat angles C4'-P-C4' energy: -36.566
flat angles P-C4'-P energy: -24.010
tors. eta vs tors. theta energy: -35.501
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -460.204028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.204028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.486506 (E_RNA)
where:
Base-Base interactions energy: -320.641
where: short stacking energy: -129.623
Base-Backbone interact. energy: 1.784
local terms energy: -141.629172
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -28.340
flat angles C4'-P-C4' energy: -30.284
flat angles P-C4'-P energy: -21.383
tors. eta vs tors. theta energy: -35.579
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: 273
Temperature: 1.300000
Total energy: -447.912224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.912224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.375084 (E_RNA)
where:
Base-Base interactions energy: -308.169
where: short stacking energy: -121.158
Base-Backbone interact. energy: -0.517
local terms energy: -139.689868
where:
bonds (distance) C4'-P energy: -28.411
bonds (distance) P-C4' energy: -25.882
flat angles C4'-P-C4' energy: -35.794
flat angles P-C4'-P energy: -17.688
tors. eta vs tors. theta energy: -31.916
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -423.367572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.367572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.911684 (E_RNA)
where:
Base-Base interactions energy: -286.452
where: short stacking energy: -118.085
Base-Backbone interact. energy: 0.699
local terms energy: -138.158502
where:
bonds (distance) C4'-P energy: -34.007
bonds (distance) P-C4' energy: -22.017
flat angles C4'-P-C4' energy: -31.916
flat angles P-C4'-P energy: -19.535
tors. eta vs tors. theta energy: -30.683
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: 1
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -554.571567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.571567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.746164 (E_RNA)
where:
Base-Base interactions energy: -389.910
where: short stacking energy: -162.241
Base-Backbone interact. energy: -0.055
local terms energy: -164.781422
where:
bonds (distance) C4'-P energy: -29.115
bonds (distance) P-C4' energy: -38.732
flat angles C4'-P-C4' energy: -29.359
flat angles P-C4'-P energy: -23.771
tors. eta vs tors. theta energy: -43.804
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -534.216888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.216888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.630969 (E_RNA)
where:
Base-Base interactions energy: -355.886
where: short stacking energy: -143.639
Base-Backbone interact. energy: -0.503
local terms energy: -178.241920
where:
bonds (distance) C4'-P energy: -37.970
bonds (distance) P-C4' energy: -35.169
flat angles C4'-P-C4' energy: -38.915
flat angles P-C4'-P energy: -25.155
tors. eta vs tors. theta energy: -41.033
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: 3, replica: 3
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -510.245476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.245476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.663089 (E_RNA)
where:
Base-Base interactions energy: -348.311
where: short stacking energy: -134.275
Base-Backbone interact. energy: -2.124
local terms energy: -160.228215
where:
bonds (distance) C4'-P energy: -28.915
bonds (distance) P-C4' energy: -35.790
flat angles C4'-P-C4' energy: -33.560
flat angles P-C4'-P energy: -19.642
tors. eta vs tors. theta energy: -42.321
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: 4, replica: 10
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -515.907336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.907336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.300508 (E_RNA)
where:
Base-Base interactions energy: -346.649
where: short stacking energy: -136.255
Base-Backbone interact. energy: -1.114
local terms energy: -168.537604
where:
bonds (distance) C4'-P energy: -27.017
bonds (distance) P-C4' energy: -35.692
flat angles C4'-P-C4' energy: -40.446
flat angles P-C4'-P energy: -25.273
tors. eta vs tors. theta energy: -40.109
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -501.877268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.877268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.073738 (E_RNA)
where:
Base-Base interactions energy: -355.863
where: short stacking energy: -138.123
Base-Backbone interact. energy: 0.737
local terms energy: -146.948278
where:
bonds (distance) C4'-P energy: -28.710
bonds (distance) P-C4' energy: -22.558
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -20.536
tors. eta vs tors. theta energy: -41.581
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: 4
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -485.172761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.172761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.467409 (E_RNA)
where:
Base-Base interactions energy: -346.011
where: short stacking energy: -137.076
Base-Backbone interact. energy: -0.780
local terms energy: -138.676786
where:
bonds (distance) C4'-P energy: -24.387
bonds (distance) P-C4' energy: -24.783
flat angles C4'-P-C4' energy: -34.772
flat angles P-C4'-P energy: -15.165
tors. eta vs tors. theta energy: -39.569
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: 7, replica: 9
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -468.968859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.968859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.206543 (E_RNA)
where:
Base-Base interactions energy: -325.178
where: short stacking energy: -131.423
Base-Backbone interact. energy: 1.254
local terms energy: -145.282885
where:
bonds (distance) C4'-P energy: -31.582
bonds (distance) P-C4' energy: -26.044
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -21.366
tors. eta vs tors. theta energy: -35.047
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -457.458219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.458219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.872997 (E_RNA)
where:
Base-Base interactions energy: -318.406
where: short stacking energy: -118.024
Base-Backbone interact. energy: 0.833
local terms energy: -140.299676
where:
bonds (distance) C4'-P energy: -26.827
bonds (distance) P-C4' energy: -30.279
flat angles C4'-P-C4' energy: -34.874
flat angles P-C4'-P energy: -16.005
tors. eta vs tors. theta energy: -32.315
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: 8
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -429.835463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.835463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.258005 (E_RNA)
where:
Base-Base interactions energy: -300.185
where: short stacking energy: -115.361
Base-Backbone interact. energy: -0.154
local terms energy: -129.918975
where:
bonds (distance) C4'-P energy: -27.215
bonds (distance) P-C4' energy: -28.846
flat angles C4'-P-C4' energy: -25.426
flat angles P-C4'-P energy: -17.949
tors. eta vs tors. theta energy: -30.482
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: 10, replica: 5
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -425.071827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.071827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.609174 (E_RNA)
where:
Base-Base interactions energy: -301.651
where: short stacking energy: -117.094
Base-Backbone interact. energy: -2.630
local terms energy: -121.327771
where:
bonds (distance) C4'-P energy: -23.369
bonds (distance) P-C4' energy: -19.717
flat angles C4'-P-C4' energy: -23.238
flat angles P-C4'-P energy: -18.880
tors. eta vs tors. theta energy: -36.123
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -554.363023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.363023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.628051 (E_RNA)
where:
Base-Base interactions energy: -388.091
where: short stacking energy: -153.812
Base-Backbone interact. energy: -1.558
local terms energy: -164.979926
where:
bonds (distance) C4'-P energy: -30.982
bonds (distance) P-C4' energy: -33.828
flat angles C4'-P-C4' energy: -39.149
flat angles P-C4'-P energy: -20.976
tors. eta vs tors. theta energy: -40.044
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: 7
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -533.563282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.563282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.021232 (E_RNA)
where:
Base-Base interactions energy: -375.110
where: short stacking energy: -150.554
Base-Backbone interact. energy: -0.646
local terms energy: -158.265468
where:
bonds (distance) C4'-P energy: -30.270
bonds (distance) P-C4' energy: -31.906
flat angles C4'-P-C4' energy: -26.336
flat angles P-C4'-P energy: -26.380
tors. eta vs tors. theta energy: -43.373
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: 3, replica: 3
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -514.030053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.030053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.192358 (E_RNA)
where:
Base-Base interactions energy: -362.510
where: short stacking energy: -158.987
Base-Backbone interact. energy: -0.569
local terms energy: -151.113349
where:
bonds (distance) C4'-P energy: -25.257
bonds (distance) P-C4' energy: -30.973
flat angles C4'-P-C4' energy: -30.774
flat angles P-C4'-P energy: -21.353
tors. eta vs tors. theta energy: -42.756
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -507.661332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.661332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.180245 (E_RNA)
where:
Base-Base interactions energy: -357.677
where: short stacking energy: -150.156
Base-Backbone interact. energy: 3.851
local terms energy: -154.354841
where:
bonds (distance) C4'-P energy: -33.359
bonds (distance) P-C4' energy: -31.986
flat angles C4'-P-C4' energy: -31.551
flat angles P-C4'-P energy: -16.058
tors. eta vs tors. theta energy: -41.402
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: 6
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -507.310547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.310547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.741924 (E_RNA)
where:
Base-Base interactions energy: -358.822
where: short stacking energy: -150.724
Base-Backbone interact. energy: -0.840
local terms energy: -148.080269
where:
bonds (distance) C4'-P energy: -25.999
bonds (distance) P-C4' energy: -32.320
flat angles C4'-P-C4' energy: -28.780
flat angles P-C4'-P energy: -20.850
tors. eta vs tors. theta energy: -40.131
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: 6, replica: 9
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -470.171046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.171046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.410432 (E_RNA)
where:
Base-Base interactions energy: -330.666
where: short stacking energy: -136.495
Base-Backbone interact. energy: -0.573
local terms energy: -139.171525
where:
bonds (distance) C4'-P energy: -17.097
bonds (distance) P-C4' energy: -31.451
flat angles C4'-P-C4' energy: -38.390
flat angles P-C4'-P energy: -19.898
tors. eta vs tors. theta energy: -32.335
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: 7, replica: 4
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -452.566966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.566966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.305576 (E_RNA)
where:
Base-Base interactions energy: -320.941
where: short stacking energy: -129.592
Base-Backbone interact. energy: -0.831
local terms energy: -131.532815
where:
bonds (distance) C4'-P energy: -27.156
bonds (distance) P-C4' energy: -29.675
flat angles C4'-P-C4' energy: -24.405
flat angles P-C4'-P energy: -22.496
tors. eta vs tors. theta energy: -27.801
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: 8
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -449.129380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.129380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.905853 (E_RNA)
where:
Base-Base interactions energy: -309.854
where: short stacking energy: -124.917
Base-Backbone interact. energy: -1.428
local terms energy: -138.624111
where:
bonds (distance) C4'-P energy: -23.723
bonds (distance) P-C4' energy: -32.481
flat angles C4'-P-C4' energy: -33.606
flat angles P-C4'-P energy: -18.874
tors. eta vs tors. theta energy: -29.940
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -446.847802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.847802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.176550 (E_RNA)
where:
Base-Base interactions energy: -302.291
where: short stacking energy: -123.522
Base-Backbone interact. energy: -0.525
local terms energy: -144.360583
where:
bonds (distance) C4'-P energy: -25.753
bonds (distance) P-C4' energy: -34.054
flat angles C4'-P-C4' energy: -25.871
flat angles P-C4'-P energy: -21.109
tors. eta vs tors. theta energy: -37.574
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -434.033892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.033892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.373134 (E_RNA)
where:
Base-Base interactions energy: -295.671
where: short stacking energy: -104.571
Base-Backbone interact. energy: 1.720
local terms energy: -140.422759
where:
bonds (distance) C4'-P energy: -28.131
bonds (distance) P-C4' energy: -28.127
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -31.713
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: 1
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -553.962615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.962615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.454720 (E_RNA)
where:
Base-Base interactions energy: -382.837
where: short stacking energy: -144.496
Base-Backbone interact. energy: -2.528
local terms energy: -169.089098
where:
bonds (distance) C4'-P energy: -33.169
bonds (distance) P-C4' energy: -37.126
flat angles C4'-P-C4' energy: -35.972
flat angles P-C4'-P energy: -20.440
tors. eta vs tors. theta energy: -42.382
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -535.895654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.895654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.289587 (E_RNA)
where:
Base-Base interactions energy: -362.211
where: short stacking energy: -153.819
Base-Backbone interact. energy: -0.211
local terms energy: -173.866891
where:
bonds (distance) C4'-P energy: -29.537
bonds (distance) P-C4' energy: -36.908
flat angles C4'-P-C4' energy: -36.710
flat angles P-C4'-P energy: -26.742
tors. eta vs tors. theta energy: -43.969
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: 10
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -518.506438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.506438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.779928 (E_RNA)
where:
Base-Base interactions energy: -355.927
where: short stacking energy: -148.971
Base-Backbone interact. energy: -0.463
local terms energy: -162.390132
where:
bonds (distance) C4'-P energy: -32.899
bonds (distance) P-C4' energy: -31.398
flat angles C4'-P-C4' energy: -35.014
flat angles P-C4'-P energy: -27.674
tors. eta vs tors. theta energy: -35.405
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: 3
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -494.654559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.654559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.965490 (E_RNA)
where:
Base-Base interactions energy: -337.430
where: short stacking energy: -143.213
Base-Backbone interact. energy: -1.270
local terms energy: -156.264997
where:
bonds (distance) C4'-P energy: -33.322
bonds (distance) P-C4' energy: -31.134
flat angles C4'-P-C4' energy: -35.410
flat angles P-C4'-P energy: -19.770
tors. eta vs tors. theta energy: -36.629
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: 276
Temperature: 1.100000
Total energy: -494.008193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.008193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.518258 (E_RNA)
where:
Base-Base interactions energy: -338.255
where: short stacking energy: -131.414
Base-Backbone interact. energy: -1.472
local terms energy: -154.791318
where:
bonds (distance) C4'-P energy: -23.170
bonds (distance) P-C4' energy: -29.663
flat angles C4'-P-C4' energy: -34.534
flat angles P-C4'-P energy: -26.181
tors. eta vs tors. theta energy: -41.244
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: 6, replica: 9
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -457.244160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.244160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.409326 (E_RNA)
where:
Base-Base interactions energy: -313.569
where: short stacking energy: -125.529
Base-Backbone interact. energy: -1.046
local terms energy: -142.794426
where:
bonds (distance) C4'-P energy: -31.612
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -31.622
flat angles P-C4'-P energy: -13.451
tors. eta vs tors. theta energy: -35.408
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -465.342560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.342560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.706628 (E_RNA)
where:
Base-Base interactions energy: -331.355
where: short stacking energy: -126.082
Base-Backbone interact. energy: -0.570
local terms energy: -133.781843
where:
bonds (distance) C4'-P energy: -26.533
bonds (distance) P-C4' energy: -25.490
flat angles C4'-P-C4' energy: -30.241
flat angles P-C4'-P energy: -14.451
tors. eta vs tors. theta energy: -37.067
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: 4
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -469.833221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.833221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.260943 (E_RNA)
where:
Base-Base interactions energy: -328.735
where: short stacking energy: -125.844
Base-Backbone interact. energy: 2.399
local terms energy: -143.925773
where:
bonds (distance) C4'-P energy: -25.775
bonds (distance) P-C4' energy: -32.050
flat angles C4'-P-C4' energy: -28.249
flat angles P-C4'-P energy: -16.163
tors. eta vs tors. theta energy: -41.690
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: 9, replica: 5
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -443.647501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.647501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.250022 (E_RNA)
where:
Base-Base interactions energy: -295.333
where: short stacking energy: -125.830
Base-Backbone interact. energy: -0.098
local terms energy: -148.819233
where:
bonds (distance) C4'-P energy: -30.422
bonds (distance) P-C4' energy: -30.387
flat angles C4'-P-C4' energy: -32.001
flat angles P-C4'-P energy: -22.283
tors. eta vs tors. theta energy: -33.724
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: 2
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -411.722881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.722881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.728015 (E_RNA)
where:
Base-Base interactions energy: -284.545
where: short stacking energy: -102.361
Base-Backbone interact. energy: -0.341
local terms energy: -127.841984
where:
bonds (distance) C4'-P energy: -30.932
bonds (distance) P-C4' energy: -24.283
flat angles C4'-P-C4' energy: -26.457
flat angles P-C4'-P energy: -15.577
tors. eta vs tors. theta energy: -30.594
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -554.567314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.567314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.110488 (E_RNA)
where:
Base-Base interactions energy: -400.614
where: short stacking energy: -157.047
Base-Backbone interact. energy: -0.522
local terms energy: -153.974771
where:
bonds (distance) C4'-P energy: -28.399
bonds (distance) P-C4' energy: -32.490
flat angles C4'-P-C4' energy: -36.411
flat angles P-C4'-P energy: -15.977
tors. eta vs tors. theta energy: -40.699
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -539.127560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.127560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.657095 (E_RNA)
where:
Base-Base interactions energy: -371.260
where: short stacking energy: -150.261
Base-Backbone interact. energy: -0.537
local terms energy: -167.860113
where:
bonds (distance) C4'-P energy: -30.201
bonds (distance) P-C4' energy: -34.709
flat angles C4'-P-C4' energy: -37.862
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -42.023
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: 3, replica: 10
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -517.065689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.065689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.586123 (E_RNA)
where:
Base-Base interactions energy: -364.422
where: short stacking energy: -150.069
Base-Backbone interact. energy: -0.528
local terms energy: -152.636208
where:
bonds (distance) C4'-P energy: -28.181
bonds (distance) P-C4' energy: -29.223
flat angles C4'-P-C4' energy: -34.521
flat angles P-C4'-P energy: -20.879
tors. eta vs tors. theta energy: -39.832
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: 4, replica: 6
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -522.706841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.706841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.425433 (E_RNA)
where:
Base-Base interactions energy: -362.011
where: short stacking energy: -136.520
Base-Backbone interact. energy: -0.146
local terms energy: -161.268016
where:
bonds (distance) C4'-P energy: -32.071
bonds (distance) P-C4' energy: -28.261
flat angles C4'-P-C4' energy: -39.267
flat angles P-C4'-P energy: -22.534
tors. eta vs tors. theta energy: -39.135
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -490.998742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.998742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.549846 (E_RNA)
where:
Base-Base interactions energy: -330.343
where: short stacking energy: -132.508
Base-Backbone interact. energy: 1.447
local terms energy: -162.653179
where:
bonds (distance) C4'-P energy: -31.384
bonds (distance) P-C4' energy: -28.704
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -29.865
tors. eta vs tors. theta energy: -43.168
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: 9
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -469.239224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.239224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.565903 (E_RNA)
where:
Base-Base interactions energy: -318.880
where: short stacking energy: -120.838
Base-Backbone interact. energy: -0.910
local terms energy: -149.775738
where:
bonds (distance) C4'-P energy: -30.698
bonds (distance) P-C4' energy: -30.728
flat angles C4'-P-C4' energy: -33.526
flat angles P-C4'-P energy: -21.988
tors. eta vs tors. theta energy: -32.837
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: 7, replica: 8
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -460.394165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.394165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.480146 (E_RNA)
where:
Base-Base interactions energy: -313.666
where: short stacking energy: -121.466
Base-Backbone interact. energy: -0.338
local terms energy: -146.476848
where:
bonds (distance) C4'-P energy: -34.386
bonds (distance) P-C4' energy: -33.438
flat angles C4'-P-C4' energy: -28.005
flat angles P-C4'-P energy: -21.721
tors. eta vs tors. theta energy: -28.927
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -466.779932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.779932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.941623 (E_RNA)
where:
Base-Base interactions energy: -332.385
where: short stacking energy: -143.672
Base-Backbone interact. energy: 1.904
local terms energy: -136.461188
where:
bonds (distance) C4'-P energy: -24.261
bonds (distance) P-C4' energy: -19.255
flat angles C4'-P-C4' energy: -34.752
flat angles P-C4'-P energy: -18.939
tors. eta vs tors. theta energy: -39.254
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -443.830063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.830063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.190891 (E_RNA)
where:
Base-Base interactions energy: -309.908
where: short stacking energy: -126.640
Base-Backbone interact. energy: -1.653
local terms energy: -132.629816
where:
bonds (distance) C4'-P energy: -21.886
bonds (distance) P-C4' energy: -23.593
flat angles C4'-P-C4' energy: -32.710
flat angles P-C4'-P energy: -19.438
tors. eta vs tors. theta energy: -35.003
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: 10, replica: 2
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -421.144101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.144101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.664508 (E_RNA)
where:
Base-Base interactions energy: -299.143
where: short stacking energy: -109.320
Base-Backbone interact. energy: 1.365
local terms energy: -123.886681
where:
bonds (distance) C4'-P energy: -30.040
bonds (distance) P-C4' energy: -22.896
flat angles C4'-P-C4' energy: -25.097
flat angles P-C4'-P energy: -18.654
tors. eta vs tors. theta energy: -27.200
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: 1, replica: 1
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -542.058119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.058119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.119168 (E_RNA)
where:
Base-Base interactions energy: -370.646
where: short stacking energy: -152.190
Base-Backbone interact. energy: -1.005
local terms energy: -170.467936
where:
bonds (distance) C4'-P energy: -34.560
bonds (distance) P-C4' energy: -30.488
flat angles C4'-P-C4' energy: -40.044
flat angles P-C4'-P energy: -25.323
tors. eta vs tors. theta energy: -40.053
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -538.612508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.612508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.927137 (E_RNA)
where:
Base-Base interactions energy: -373.731
where: short stacking energy: -156.476
Base-Backbone interact. energy: -1.041
local terms energy: -164.155379
where:
bonds (distance) C4'-P energy: -28.394
bonds (distance) P-C4' energy: -34.377
flat angles C4'-P-C4' energy: -35.128
flat angles P-C4'-P energy: -27.021
tors. eta vs tors. theta energy: -39.235
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: 10
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -521.234808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.234808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.445216 (E_RNA)
where:
Base-Base interactions energy: -359.893
where: short stacking energy: -156.617
Base-Backbone interact. energy: -0.237
local terms energy: -161.315141
where:
bonds (distance) C4'-P energy: -33.781
bonds (distance) P-C4' energy: -27.645
flat angles C4'-P-C4' energy: -36.805
flat angles P-C4'-P energy: -18.208
tors. eta vs tors. theta energy: -44.877
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -515.563841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.563841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.985452 (E_RNA)
where:
Base-Base interactions energy: -366.709
where: short stacking energy: -139.912
Base-Backbone interact. energy: 1.458
local terms energy: -151.734209
where:
bonds (distance) C4'-P energy: -21.784
bonds (distance) P-C4' energy: -33.273
flat angles C4'-P-C4' energy: -30.825
flat angles P-C4'-P energy: -21.901
tors. eta vs tors. theta energy: -43.951
Dist. restrs. and SS energy: 1.422 (S_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: 278
Temperature: 1.100000
Total energy: -499.267960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.267960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.524317 (E_RNA)
where:
Base-Base interactions energy: -338.141
where: short stacking energy: -135.359
Base-Backbone interact. energy: 0.107
local terms energy: -161.490608
where:
bonds (distance) C4'-P energy: -32.103
bonds (distance) P-C4' energy: -27.713
flat angles C4'-P-C4' energy: -35.098
flat angles P-C4'-P energy: -25.015
tors. eta vs tors. theta energy: -41.561
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -475.124024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.124024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.446962 (E_RNA)
where:
Base-Base interactions energy: -327.824
where: short stacking energy: -122.123
Base-Backbone interact. energy: -1.439
local terms energy: -146.183485
where:
bonds (distance) C4'-P energy: -33.766
bonds (distance) P-C4' energy: -30.822
flat angles C4'-P-C4' energy: -29.062
flat angles P-C4'-P energy: -15.831
tors. eta vs tors. theta energy: -36.703
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: 7, replica: 8
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -448.559399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.559399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.034830 (E_RNA)
where:
Base-Base interactions energy: -314.112
where: short stacking energy: -127.783
Base-Backbone interact. energy: -0.651
local terms energy: -134.271826
where:
bonds (distance) C4'-P energy: -23.795
bonds (distance) P-C4' energy: -30.168
flat angles C4'-P-C4' energy: -26.173
flat angles P-C4'-P energy: -22.260
tors. eta vs tors. theta energy: -31.875
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: 4
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -436.444049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.444049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.154052 (E_RNA)
where:
Base-Base interactions energy: -308.399
where: short stacking energy: -120.915
Base-Backbone interact. energy: 0.722
local terms energy: -129.476342
where:
bonds (distance) C4'-P energy: -27.399
bonds (distance) P-C4' energy: -29.039
flat angles C4'-P-C4' energy: -29.131
flat angles P-C4'-P energy: -18.265
tors. eta vs tors. theta energy: -25.643
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: 2
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -450.112825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.112825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.339501 (E_RNA)
where:
Base-Base interactions energy: -316.031
where: short stacking energy: -116.165
Base-Backbone interact. energy: -0.292
local terms energy: -135.016513
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -28.640
flat angles C4'-P-C4' energy: -32.411
flat angles P-C4'-P energy: -11.600
tors. eta vs tors. theta energy: -35.800
Dist. restrs. and SS energy: 1.227 (S_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: -432.170877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.170877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.077285 (E_RNA)
where:
Base-Base interactions energy: -300.101
where: short stacking energy: -111.339
Base-Backbone interact. energy: -0.404
local terms energy: -132.572722
where:
bonds (distance) C4'-P energy: -18.859
bonds (distance) P-C4' energy: -30.766
flat angles C4'-P-C4' energy: -32.058
flat angles P-C4'-P energy: -20.058
tors. eta vs tors. theta energy: -30.832
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -559.707870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.707870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.904610 (E_RNA)
where:
Base-Base interactions energy: -386.642
where: short stacking energy: -155.223
Base-Backbone interact. energy: -0.997
local terms energy: -172.265419
where:
bonds (distance) C4'-P energy: -33.474
bonds (distance) P-C4' energy: -33.121
flat angles C4'-P-C4' energy: -34.589
flat angles P-C4'-P energy: -28.687
tors. eta vs tors. theta energy: -42.394
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: 10
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -533.242292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.242292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.513193 (E_RNA)
where:
Base-Base interactions energy: -368.808
where: short stacking energy: -146.748
Base-Backbone interact. energy: -0.221
local terms energy: -164.484373
where:
bonds (distance) C4'-P energy: -30.650
bonds (distance) P-C4' energy: -30.446
flat angles C4'-P-C4' energy: -36.167
flat angles P-C4'-P energy: -25.886
tors. eta vs tors. theta energy: -41.335
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: 7
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -517.247374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.247374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.439339 (E_RNA)
where:
Base-Base interactions energy: -356.069
where: short stacking energy: -141.457
Base-Backbone interact. energy: -1.691
local terms energy: -159.678722
where:
bonds (distance) C4'-P energy: -30.179
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -35.102
flat angles P-C4'-P energy: -25.373
tors. eta vs tors. theta energy: -41.909
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: 279
Temperature: 1.050000
Total energy: -496.645286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.645286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.350947 (E_RNA)
where:
Base-Base interactions energy: -344.936
where: short stacking energy: -137.745
Base-Backbone interact. energy: -0.544
local terms energy: -151.870621
where:
bonds (distance) C4'-P energy: -29.562
bonds (distance) P-C4' energy: -30.898
flat angles C4'-P-C4' energy: -33.441
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -36.192
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: 5, replica: 6
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -498.373126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.373126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.737055 (E_RNA)
where:
Base-Base interactions energy: -344.931
where: short stacking energy: -134.217
Base-Backbone interact. energy: -1.287
local terms energy: -152.518456
where:
bonds (distance) C4'-P energy: -28.448
bonds (distance) P-C4' energy: -31.858
flat angles C4'-P-C4' energy: -35.646
flat angles P-C4'-P energy: -18.780
tors. eta vs tors. theta energy: -37.787
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -466.497857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.497857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.048440 (E_RNA)
where:
Base-Base interactions energy: -320.310
where: short stacking energy: -123.983
Base-Backbone interact. energy: -0.810
local terms energy: -145.927649
where:
bonds (distance) C4'-P energy: -25.629
bonds (distance) P-C4' energy: -29.226
flat angles C4'-P-C4' energy: -30.896
flat angles P-C4'-P energy: -23.210
tors. eta vs tors. theta energy: -36.967
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: 8
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -456.540058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.540058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.759378 (E_RNA)
where:
Base-Base interactions energy: -318.606
where: short stacking energy: -117.720
Base-Backbone interact. energy: 2.985
local terms energy: -141.138577
where:
bonds (distance) C4'-P energy: -28.938
bonds (distance) P-C4' energy: -28.786
flat angles C4'-P-C4' energy: -30.763
flat angles P-C4'-P energy: -21.314
tors. eta vs tors. theta energy: -31.337
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: 2
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -460.148363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.148363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.820376 (E_RNA)
where:
Base-Base interactions energy: -312.836
where: short stacking energy: -125.052
Base-Backbone interact. energy: -0.899
local terms energy: -147.084728
where:
bonds (distance) C4'-P energy: -29.555
bonds (distance) P-C4' energy: -34.687
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -20.434
tors. eta vs tors. theta energy: -31.819
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: 279
Temperature: 1.300000
Total energy: -441.743889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.743889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.052521 (E_RNA)
where:
Base-Base interactions energy: -305.444
where: short stacking energy: -121.419
Base-Backbone interact. energy: -0.283
local terms energy: -136.325930
where:
bonds (distance) C4'-P energy: -29.955
bonds (distance) P-C4' energy: -26.564
flat angles C4'-P-C4' energy: -29.466
flat angles P-C4'-P energy: -21.603
tors. eta vs tors. theta energy: -28.739
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: 5
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -417.870764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.870764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.037224 (E_RNA)
where:
Base-Base interactions energy: -289.920
where: short stacking energy: -102.337
Base-Backbone interact. energy: -0.320
local terms energy: -127.796366
where:
bonds (distance) C4'-P energy: -30.310
bonds (distance) P-C4' energy: -26.200
flat angles C4'-P-C4' energy: -24.295
flat angles P-C4'-P energy: -26.449
tors. eta vs tors. theta energy: -20.543
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -550.048470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.048470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.614984 (E_RNA)
where:
Base-Base interactions energy: -381.677
where: short stacking energy: -162.000
Base-Backbone interact. energy: -0.622
local terms energy: -168.316152
where:
bonds (distance) C4'-P energy: -28.511
bonds (distance) P-C4' energy: -35.365
flat angles C4'-P-C4' energy: -35.050
flat angles P-C4'-P energy: -24.167
tors. eta vs tors. theta energy: -45.224
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: 2, replica: 1
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -551.357016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.357016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.458985 (E_RNA)
where:
Base-Base interactions energy: -372.551
where: short stacking energy: -153.035
Base-Backbone interact. energy: -0.575
local terms energy: -178.333100
where:
bonds (distance) C4'-P energy: -39.089
bonds (distance) P-C4' energy: -30.437
flat angles C4'-P-C4' energy: -37.363
flat angles P-C4'-P energy: -25.729
tors. eta vs tors. theta energy: -45.715
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -521.835337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.835337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.786190 (E_RNA)
where:
Base-Base interactions energy: -361.178
where: short stacking energy: -146.684
Base-Backbone interact. energy: -0.884
local terms energy: -160.724889
where:
bonds (distance) C4'-P energy: -26.100
bonds (distance) P-C4' energy: -34.919
flat angles C4'-P-C4' energy: -32.665
flat angles P-C4'-P energy: -23.990
tors. eta vs tors. theta energy: -43.050
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: 4, replica: 7
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -504.992968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.992968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.795847 (E_RNA)
where:
Base-Base interactions energy: -348.424
where: short stacking energy: -148.722
Base-Backbone interact. energy: -0.688
local terms energy: -156.683129
where:
bonds (distance) C4'-P energy: -25.260
bonds (distance) P-C4' energy: -30.982
flat angles C4'-P-C4' energy: -33.391
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -44.654
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: 5, replica: 9
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -493.575599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.575599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.479005 (E_RNA)
where:
Base-Base interactions energy: -336.336
where: short stacking energy: -142.956
Base-Backbone interact. energy: -0.944
local terms energy: -157.199075
where:
bonds (distance) C4'-P energy: -27.897
bonds (distance) P-C4' energy: -33.291
flat angles C4'-P-C4' energy: -38.143
flat angles P-C4'-P energy: -14.583
tors. eta vs tors. theta energy: -43.285
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: 6, replica: 6
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -479.978633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.978633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.391645 (E_RNA)
where:
Base-Base interactions energy: -343.196
where: short stacking energy: -135.706
Base-Backbone interact. energy: 0.187
local terms energy: -137.383174
where:
bonds (distance) C4'-P energy: -31.499
bonds (distance) P-C4' energy: -27.177
flat angles C4'-P-C4' energy: -25.142
flat angles P-C4'-P energy: -14.059
tors. eta vs tors. theta energy: -39.507
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: 2
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -462.481613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.481613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.881014 (E_RNA)
where:
Base-Base interactions energy: -326.090
where: short stacking energy: -134.343
Base-Backbone interact. energy: -0.611
local terms energy: -137.180308
where:
bonds (distance) C4'-P energy: -29.621
bonds (distance) P-C4' energy: -27.093
flat angles C4'-P-C4' energy: -28.535
flat angles P-C4'-P energy: -14.664
tors. eta vs tors. theta energy: -37.267
Dist. restrs. and SS energy: 1.399 (S_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: 280
Temperature: 1.250000
Total energy: -462.648033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.648033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.141224 (E_RNA)
where:
Base-Base interactions energy: -326.299
where: short stacking energy: -121.602
Base-Backbone interact. energy: 0.141
local terms energy: -136.983580
where:
bonds (distance) C4'-P energy: -28.349
bonds (distance) P-C4' energy: -17.556
flat angles C4'-P-C4' energy: -34.261
flat angles P-C4'-P energy: -21.599
tors. eta vs tors. theta energy: -35.219
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -444.138325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.138325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.489872 (E_RNA)
where:
Base-Base interactions energy: -314.403
where: short stacking energy: -127.573
Base-Backbone interact. energy: -1.197
local terms energy: -128.889995
where:
bonds (distance) C4'-P energy: -24.138
bonds (distance) P-C4' energy: -27.456
flat angles C4'-P-C4' energy: -29.804
flat angles P-C4'-P energy: -15.173
tors. eta vs tors. theta energy: -32.319
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: 5
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -403.181129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.181129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.043247 (E_RNA)
where:
Base-Base interactions energy: -282.584
where: short stacking energy: -111.048
Base-Backbone interact. energy: 0.194
local terms energy: -121.653172
where:
bonds (distance) C4'-P energy: -25.482
bonds (distance) P-C4' energy: -25.158
flat angles C4'-P-C4' energy: -29.584
flat angles P-C4'-P energy: -13.890
tors. eta vs tors. theta energy: -27.539
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -536.169819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.169819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.596972 (E_RNA)
where:
Base-Base interactions energy: -365.749
where: short stacking energy: -141.642
Base-Backbone interact. energy: -1.552
local terms energy: -169.295896
where:
bonds (distance) C4'-P energy: -28.676
bonds (distance) P-C4' energy: -35.456
flat angles C4'-P-C4' energy: -37.667
flat angles P-C4'-P energy: -24.444
tors. eta vs tors. theta energy: -43.052
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -535.047985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.047985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.294048 (E_RNA)
where:
Base-Base interactions energy: -369.210
where: short stacking energy: -155.997
Base-Backbone interact. energy: -1.431
local terms energy: -164.653632
where:
bonds (distance) C4'-P energy: -30.858
bonds (distance) P-C4' energy: -29.294
flat angles C4'-P-C4' energy: -40.128
flat angles P-C4'-P energy: -22.006
tors. eta vs tors. theta energy: -42.368
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: 3, replica: 1
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -527.760774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.760774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.158905 (E_RNA)
where:
Base-Base interactions energy: -362.254
where: short stacking energy: -133.630
Base-Backbone interact. energy: -0.581
local terms energy: -165.324101
where:
bonds (distance) C4'-P energy: -32.147
bonds (distance) P-C4' energy: -34.576
flat angles C4'-P-C4' energy: -33.042
flat angles P-C4'-P energy: -28.372
tors. eta vs tors. theta energy: -37.187
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: 7
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -500.709137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.709137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.309516 (E_RNA)
where:
Base-Base interactions energy: -343.516
where: short stacking energy: -137.159
Base-Backbone interact. energy: -0.113
local terms energy: -157.679814
where:
bonds (distance) C4'-P energy: -34.608
bonds (distance) P-C4' energy: -30.596
flat angles C4'-P-C4' energy: -31.850
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -38.255
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: 5, replica: 9
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -478.358924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.358924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.729924 (E_RNA)
where:
Base-Base interactions energy: -338.403
where: short stacking energy: -134.151
Base-Backbone interact. energy: -0.427
local terms energy: -139.899975
where:
bonds (distance) C4'-P energy: -26.218
bonds (distance) P-C4' energy: -29.484
flat angles C4'-P-C4' energy: -28.778
flat angles P-C4'-P energy: -19.190
tors. eta vs tors. theta energy: -36.230
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: 6, replica: 6
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -466.726822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.726822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.685714 (E_RNA)
where:
Base-Base interactions energy: -333.838
where: short stacking energy: -131.157
Base-Backbone interact. energy: -0.726
local terms energy: -134.122356
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -28.290
flat angles C4'-P-C4' energy: -28.269
flat angles P-C4'-P energy: -17.492
tors. eta vs tors. theta energy: -35.791
Dist. restrs. and SS energy: 1.959 (S_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: 281
Temperature: 1.200000
Total energy: -470.843236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.843236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.763500 (E_RNA)
where:
Base-Base interactions energy: -334.248
where: short stacking energy: -143.044
Base-Backbone interact. energy: -0.409
local terms energy: -137.106787
where:
bonds (distance) C4'-P energy: -26.033
bonds (distance) P-C4' energy: -28.391
flat angles C4'-P-C4' energy: -25.134
flat angles P-C4'-P energy: -18.771
tors. eta vs tors. theta energy: -38.777
Dist. restrs. and SS energy: 0.920 (S_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: 281
Temperature: 1.250000
Total energy: -465.510041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.510041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.180316 (E_RNA)
where:
Base-Base interactions energy: -326.083
where: short stacking energy: -123.753
Base-Backbone interact. energy: -0.564
local terms energy: -139.534032
where:
bonds (distance) C4'-P energy: -26.990
bonds (distance) P-C4' energy: -34.055
flat angles C4'-P-C4' energy: -25.524
flat angles P-C4'-P energy: -18.025
tors. eta vs tors. theta energy: -34.939
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: 9, replica: 4
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -453.175968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.175968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.655150 (E_RNA)
where:
Base-Base interactions energy: -325.298
where: short stacking energy: -132.265
Base-Backbone interact. energy: 2.526
local terms energy: -130.883851
where:
bonds (distance) C4'-P energy: -23.004
bonds (distance) P-C4' energy: -27.290
flat angles C4'-P-C4' energy: -25.246
flat angles P-C4'-P energy: -21.775
tors. eta vs tors. theta energy: -33.568
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: 10, replica: 5
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -438.224837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.224837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.718460 (E_RNA)
where:
Base-Base interactions energy: -309.039
where: short stacking energy: -133.211
Base-Backbone interact. energy: -0.151
local terms energy: -131.528627
where:
bonds (distance) C4'-P energy: -21.565
bonds (distance) P-C4' energy: -30.732
flat angles C4'-P-C4' energy: -30.081
flat angles P-C4'-P energy: -17.884
tors. eta vs tors. theta energy: -31.267
Dist. restrs. and SS energy: 2.494 (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: 282
Temperature: 0.900000
Total energy: -540.656434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.656434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.229123 (E_RNA)
where:
Base-Base interactions energy: -362.818
where: short stacking energy: -153.580
Base-Backbone interact. energy: -0.546
local terms energy: -177.864748
where:
bonds (distance) C4'-P energy: -34.302
bonds (distance) P-C4' energy: -36.934
flat angles C4'-P-C4' energy: -39.300
flat angles P-C4'-P energy: -24.580
tors. eta vs tors. theta energy: -42.749
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: 2, replica: 3
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -533.634530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.634530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.765028 (E_RNA)
where:
Base-Base interactions energy: -369.383
where: short stacking energy: -154.397
Base-Backbone interact. energy: 0.797
local terms energy: -165.179488
where:
bonds (distance) C4'-P energy: -30.044
bonds (distance) P-C4' energy: -32.889
flat angles C4'-P-C4' energy: -33.471
flat angles P-C4'-P energy: -25.447
tors. eta vs tors. theta energy: -43.328
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: 7
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -515.178562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.178562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.563210 (E_RNA)
where:
Base-Base interactions energy: -347.163
where: short stacking energy: -143.371
Base-Backbone interact. energy: -0.168
local terms energy: -168.232251
where:
bonds (distance) C4'-P energy: -27.182
bonds (distance) P-C4' energy: -36.831
flat angles C4'-P-C4' energy: -38.291
flat angles P-C4'-P energy: -22.308
tors. eta vs tors. theta energy: -43.621
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: 282
Temperature: 1.050000
Total energy: -513.418379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.418379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.647093 (E_RNA)
where:
Base-Base interactions energy: -367.527
where: short stacking energy: -142.052
Base-Backbone interact. energy: -1.450
local terms energy: -144.669558
where:
bonds (distance) C4'-P energy: -17.160
bonds (distance) P-C4' energy: -32.132
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -24.441
tors. eta vs tors. theta energy: -38.089
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: 5, replica: 9
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -473.232258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.232258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.527266 (E_RNA)
where:
Base-Base interactions energy: -339.740
where: short stacking energy: -129.966
Base-Backbone interact. energy: -0.665
local terms energy: -133.122117
where:
bonds (distance) C4'-P energy: -31.711
bonds (distance) P-C4' energy: -30.013
flat angles C4'-P-C4' energy: -22.035
flat angles P-C4'-P energy: -12.824
tors. eta vs tors. theta energy: -36.539
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: 6
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -467.782356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.782356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.512688 (E_RNA)
where:
Base-Base interactions energy: -321.941
where: short stacking energy: -123.495
Base-Backbone interact. energy: -0.429
local terms energy: -146.142598
where:
bonds (distance) C4'-P energy: -30.904
bonds (distance) P-C4' energy: -29.186
flat angles C4'-P-C4' energy: -33.732
flat angles P-C4'-P energy: -19.187
tors. eta vs tors. theta energy: -33.132
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -469.849966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.849966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.205539 (E_RNA)
where:
Base-Base interactions energy: -325.103
where: short stacking energy: -132.104
Base-Backbone interact. energy: -1.210
local terms energy: -143.891800
where:
bonds (distance) C4'-P energy: -32.566
bonds (distance) P-C4' energy: -30.136
flat angles C4'-P-C4' energy: -29.180
flat angles P-C4'-P energy: -13.637
tors. eta vs tors. theta energy: -38.373
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: 8
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -460.780329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.780329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.866023 (E_RNA)
where:
Base-Base interactions energy: -312.215
where: short stacking energy: -120.413
Base-Backbone interact. energy: -0.763
local terms energy: -147.888745
where:
bonds (distance) C4'-P energy: -23.855
bonds (distance) P-C4' energy: -29.956
flat angles C4'-P-C4' energy: -35.577
flat angles P-C4'-P energy: -21.157
tors. eta vs tors. theta energy: -37.343
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: 9, replica: 5
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -441.715113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.715113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.340810 (E_RNA)
where:
Base-Base interactions energy: -309.653
where: short stacking energy: -117.193
Base-Backbone interact. energy: -1.567
local terms energy: -131.120670
where:
bonds (distance) C4'-P energy: -25.649
bonds (distance) P-C4' energy: -27.597
flat angles C4'-P-C4' energy: -31.469
flat angles P-C4'-P energy: -18.642
tors. eta vs tors. theta energy: -27.763
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -418.547049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.547049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.542668 (E_RNA)
where:
Base-Base interactions energy: -298.716
where: short stacking energy: -120.430
Base-Backbone interact. energy: -1.725
local terms energy: -120.102196
where:
bonds (distance) C4'-P energy: -24.436
bonds (distance) P-C4' energy: -16.415
flat angles C4'-P-C4' energy: -29.732
flat angles P-C4'-P energy: -20.939
tors. eta vs tors. theta energy: -28.580
Dist. restrs. and SS energy: 1.996 (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: 10
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -542.369062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.369062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.033635 (E_RNA)
where:
Base-Base interactions energy: -372.748
where: short stacking energy: -153.663
Base-Backbone interact. energy: -0.407
local terms energy: -169.878410
where:
bonds (distance) C4'-P energy: -29.851
bonds (distance) P-C4' energy: -32.995
flat angles C4'-P-C4' energy: -40.076
flat angles P-C4'-P energy: -22.814
tors. eta vs tors. theta energy: -44.143
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: 2, replica: 7
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -532.069812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.069812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.651928 (E_RNA)
where:
Base-Base interactions energy: -371.002
where: short stacking energy: -159.181
Base-Backbone interact. energy: -0.976
local terms energy: -160.674379
where:
bonds (distance) C4'-P energy: -28.292
bonds (distance) P-C4' energy: -22.107
flat angles C4'-P-C4' energy: -39.358
flat angles P-C4'-P energy: -26.389
tors. eta vs tors. theta energy: -44.529
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: 3, replica: 3
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -512.152533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.152533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.809994 (E_RNA)
where:
Base-Base interactions energy: -352.909
where: short stacking energy: -149.349
Base-Backbone interact. energy: -0.283
local terms energy: -159.618478
where:
bonds (distance) C4'-P energy: -32.793
bonds (distance) P-C4' energy: -33.263
flat angles C4'-P-C4' energy: -30.800
flat angles P-C4'-P energy: -19.638
tors. eta vs tors. theta energy: -43.125
Dist. restrs. and SS energy: 0.657 (S_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: 283
Temperature: 1.050000
Total energy: -518.603303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.603303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.873157 (E_RNA)
where:
Base-Base interactions energy: -355.286
where: short stacking energy: -134.404
Base-Backbone interact. energy: -0.751
local terms energy: -162.835930
where:
bonds (distance) C4'-P energy: -35.635
bonds (distance) P-C4' energy: -38.909
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -21.090
tors. eta vs tors. theta energy: -38.001
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: 5, replica: 9
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -483.244240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.244240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.570178 (E_RNA)
where:
Base-Base interactions energy: -327.471
where: short stacking energy: -130.308
Base-Backbone interact. energy: -0.479
local terms energy: -155.620170
where:
bonds (distance) C4'-P energy: -33.285
bonds (distance) P-C4' energy: -26.458
flat angles C4'-P-C4' energy: -34.684
flat angles P-C4'-P energy: -20.245
tors. eta vs tors. theta energy: -40.948
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -465.014937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.014937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.614361 (E_RNA)
where:
Base-Base interactions energy: -322.146
where: short stacking energy: -122.152
Base-Backbone interact. energy: -0.386
local terms energy: -143.083024
where:
bonds (distance) C4'-P energy: -26.139
bonds (distance) P-C4' energy: -29.022
flat angles C4'-P-C4' energy: -29.525
flat angles P-C4'-P energy: -24.296
tors. eta vs tors. theta energy: -34.101
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: 7, replica: 6
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -469.350998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.350998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.732414 (E_RNA)
where:
Base-Base interactions energy: -319.346
where: short stacking energy: -126.832
Base-Backbone interact. energy: -0.481
local terms energy: -149.905293
where:
bonds (distance) C4'-P energy: -34.284
bonds (distance) P-C4' energy: -26.905
flat angles C4'-P-C4' energy: -28.319
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -36.597
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: 5
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -461.535721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.535721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.882071 (E_RNA)
where:
Base-Base interactions energy: -303.847
where: short stacking energy: -110.247
Base-Backbone interact. energy: -0.868
local terms energy: -157.167391
where:
bonds (distance) C4'-P energy: -33.673
bonds (distance) P-C4' energy: -35.082
flat angles C4'-P-C4' energy: -35.139
flat angles P-C4'-P energy: -16.150
tors. eta vs tors. theta energy: -37.123
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: 9, replica: 8
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -464.979420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.979420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.493103 (E_RNA)
where:
Base-Base interactions energy: -325.012
where: short stacking energy: -134.627
Base-Backbone interact. energy: -0.442
local terms energy: -140.039736
where:
bonds (distance) C4'-P energy: -23.908
bonds (distance) P-C4' energy: -24.768
flat angles C4'-P-C4' energy: -32.353
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -38.882
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: 10, replica: 4
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -419.510121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.510121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.895709 (E_RNA)
where:
Base-Base interactions energy: -302.034
where: short stacking energy: -119.917
Base-Backbone interact. energy: 1.927
local terms energy: -119.789003
where:
bonds (distance) C4'-P energy: -20.940
bonds (distance) P-C4' energy: -27.122
flat angles C4'-P-C4' energy: -27.791
flat angles P-C4'-P energy: -13.875
tors. eta vs tors. theta energy: -30.060
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: 1, replica: 7
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -533.247820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.247820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.403742 (E_RNA)
where:
Base-Base interactions energy: -365.187
where: short stacking energy: -149.677
Base-Backbone interact. energy: -0.654
local terms energy: -167.563170
where:
bonds (distance) C4'-P energy: -31.085
bonds (distance) P-C4' energy: -33.195
flat angles C4'-P-C4' energy: -38.232
flat angles P-C4'-P energy: -26.066
tors. eta vs tors. theta energy: -38.985
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -531.812892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.812892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.021424 (E_RNA)
where:
Base-Base interactions energy: -364.430
where: short stacking energy: -154.456
Base-Backbone interact. energy: -1.355
local terms energy: -166.236049
where:
bonds (distance) C4'-P energy: -29.458
bonds (distance) P-C4' energy: -32.593
flat angles C4'-P-C4' energy: -38.573
flat angles P-C4'-P energy: -22.154
tors. eta vs tors. theta energy: -43.458
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -518.916081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.916081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.385753 (E_RNA)
where:
Base-Base interactions energy: -357.857
where: short stacking energy: -153.698
Base-Backbone interact. energy: -0.363
local terms energy: -161.166575
where:
bonds (distance) C4'-P energy: -25.044
bonds (distance) P-C4' energy: -25.066
flat angles C4'-P-C4' energy: -36.120
flat angles P-C4'-P energy: -25.471
tors. eta vs tors. theta energy: -49.466
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -507.205442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.205442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.588940 (E_RNA)
where:
Base-Base interactions energy: -355.133
where: short stacking energy: -131.122
Base-Backbone interact. energy: -0.767
local terms energy: -151.688809
where:
bonds (distance) C4'-P energy: -30.547
bonds (distance) P-C4' energy: -31.888
flat angles C4'-P-C4' energy: -31.799
flat angles P-C4'-P energy: -21.705
tors. eta vs tors. theta energy: -35.750
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -496.700344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.700344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.680532 (E_RNA)
where:
Base-Base interactions energy: -338.736
where: short stacking energy: -137.779
Base-Backbone interact. energy: -0.649
local terms energy: -158.295627
where:
bonds (distance) C4'-P energy: -30.835
bonds (distance) P-C4' energy: -32.264
flat angles C4'-P-C4' energy: -34.239
flat angles P-C4'-P energy: -24.737
tors. eta vs tors. theta energy: -36.220
Dist. restrs. and SS energy: 0.980 (S_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: 284
Temperature: 1.150000
Total energy: -469.616313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.616313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.568531 (E_RNA)
where:
Base-Base interactions energy: -321.907
where: short stacking energy: -132.664
Base-Backbone interact. energy: -0.611
local terms energy: -148.050111
where:
bonds (distance) C4'-P energy: -25.596
bonds (distance) P-C4' energy: -32.153
flat angles C4'-P-C4' energy: -34.494
flat angles P-C4'-P energy: -24.779
tors. eta vs tors. theta energy: -31.027
Dist. restrs. and SS energy: 0.952 (S_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: 284
Temperature: 1.200000
Total energy: -470.247437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.247437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.118826 (E_RNA)
where:
Base-Base interactions energy: -325.670
where: short stacking energy: -117.342
Base-Backbone interact. energy: 0.574
local terms energy: -148.022637
where:
bonds (distance) C4'-P energy: -29.422
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -34.658
flat angles P-C4'-P energy: -18.885
tors. eta vs tors. theta energy: -36.312
Dist. restrs. and SS energy: 2.871 (S_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: 284
Temperature: 1.250000
Total energy: -441.513088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.513088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.833381 (E_RNA)
where:
Base-Base interactions energy: -299.816
where: short stacking energy: -117.558
Base-Backbone interact. energy: -1.283
local terms energy: -141.734478
where:
bonds (distance) C4'-P energy: -27.323
bonds (distance) P-C4' energy: -29.104
flat angles C4'-P-C4' energy: -34.455
flat angles P-C4'-P energy: -17.252
tors. eta vs tors. theta energy: -33.600
Dist. restrs. and SS energy: 1.320 (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: 4
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -452.913907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.913907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.857750 (E_RNA)
where:
Base-Base interactions energy: -318.892
where: short stacking energy: -135.224
Base-Backbone interact. energy: -1.445
local terms energy: -134.520867
where:
bonds (distance) C4'-P energy: -23.404
bonds (distance) P-C4' energy: -26.493
flat angles C4'-P-C4' energy: -31.771
flat angles P-C4'-P energy: -13.396
tors. eta vs tors. theta energy: -39.458
Dist. restrs. and SS energy: 1.944 (S_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: 284
Temperature: 1.350000
Total energy: -432.532076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.532076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.021042 (E_RNA)
where:
Base-Base interactions energy: -300.673
where: short stacking energy: -119.506
Base-Backbone interact. energy: 0.595
local terms energy: -132.942783
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -27.146
flat angles C4'-P-C4' energy: -29.819
flat angles P-C4'-P energy: -14.037
tors. eta vs tors. theta energy: -34.626
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: 1, replica: 7
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -539.614390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.614390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.902248 (E_RNA)
where:
Base-Base interactions energy: -365.449
where: short stacking energy: -147.061
Base-Backbone interact. energy: -2.923
local terms energy: -171.529830
where:
bonds (distance) C4'-P energy: -32.035
bonds (distance) P-C4' energy: -32.245
flat angles C4'-P-C4' energy: -39.598
flat angles P-C4'-P energy: -22.646
tors. eta vs tors. theta energy: -45.005
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: 10
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -528.434686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.434686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.832053 (E_RNA)
where:
Base-Base interactions energy: -362.994
where: short stacking energy: -149.928
Base-Backbone interact. energy: -0.734
local terms energy: -165.103980
where:
bonds (distance) C4'-P energy: -34.333
bonds (distance) P-C4' energy: -27.385
flat angles C4'-P-C4' energy: -32.177
flat angles P-C4'-P energy: -22.209
tors. eta vs tors. theta energy: -49.000
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: 3, replica: 3
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -514.607326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.607326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.069940 (E_RNA)
where:
Base-Base interactions energy: -357.417
where: short stacking energy: -156.482
Base-Backbone interact. energy: -0.279
local terms energy: -157.374003
where:
bonds (distance) C4'-P energy: -29.434
bonds (distance) P-C4' energy: -27.504
flat angles C4'-P-C4' energy: -34.098
flat angles P-C4'-P energy: -23.016
tors. eta vs tors. theta energy: -43.322
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: 4, replica: 1
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -515.004519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.004519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.373716 (E_RNA)
where:
Base-Base interactions energy: -354.282
where: short stacking energy: -140.633
Base-Backbone interact. energy: -2.361
local terms energy: -158.730932
where:
bonds (distance) C4'-P energy: -26.288
bonds (distance) P-C4' energy: -30.394
flat angles C4'-P-C4' energy: -35.685
flat angles P-C4'-P energy: -26.547
tors. eta vs tors. theta energy: -39.817
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: 9
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -476.014982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.014982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.209446 (E_RNA)
where:
Base-Base interactions energy: -335.968
where: short stacking energy: -133.365
Base-Backbone interact. energy: -0.331
local terms energy: -139.911085
where:
bonds (distance) C4'-P energy: -20.862
bonds (distance) P-C4' energy: -29.741
flat angles C4'-P-C4' energy: -33.823
flat angles P-C4'-P energy: -20.008
tors. eta vs tors. theta energy: -35.477
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: 6
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -468.635894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.635894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.087282 (E_RNA)
where:
Base-Base interactions energy: -330.690
where: short stacking energy: -132.834
Base-Backbone interact. energy: -0.635
local terms energy: -137.762915
where:
bonds (distance) C4'-P energy: -29.028
bonds (distance) P-C4' energy: -27.793
flat angles C4'-P-C4' energy: -28.990
flat angles P-C4'-P energy: -11.342
tors. eta vs tors. theta energy: -40.610
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: 7, replica: 2
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -466.946403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.946403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.113393 (E_RNA)
where:
Base-Base interactions energy: -322.355
where: short stacking energy: -116.025
Base-Backbone interact. energy: -0.278
local terms energy: -144.480368
where:
bonds (distance) C4'-P energy: -36.318
bonds (distance) P-C4' energy: -27.863
flat angles C4'-P-C4' energy: -28.767
flat angles P-C4'-P energy: -19.052
tors. eta vs tors. theta energy: -32.479
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: 4
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -466.027057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.027057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.445059 (E_RNA)
where:
Base-Base interactions energy: -327.916
where: short stacking energy: -133.065
Base-Backbone interact. energy: 0.322
local terms energy: -138.851692
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -21.729
flat angles C4'-P-C4' energy: -33.619
flat angles P-C4'-P energy: -21.018
tors. eta vs tors. theta energy: -34.963
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: 9, replica: 5
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -447.536383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.536383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.921254 (E_RNA)
where:
Base-Base interactions energy: -311.877
where: short stacking energy: -118.413
Base-Backbone interact. energy: 0.253
local terms energy: -136.296839
where:
bonds (distance) C4'-P energy: -30.526
bonds (distance) P-C4' energy: -33.143
flat angles C4'-P-C4' energy: -24.078
flat angles P-C4'-P energy: -18.797
tors. eta vs tors. theta energy: -29.753
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: 10, replica: 8
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -429.087318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.087318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.643038 (E_RNA)
where:
Base-Base interactions energy: -295.697
where: short stacking energy: -106.883
Base-Backbone interact. energy: -0.725
local terms energy: -133.220832
where:
bonds (distance) C4'-P energy: -27.697
bonds (distance) P-C4' energy: -24.168
flat angles C4'-P-C4' energy: -25.691
flat angles P-C4'-P energy: -18.104
tors. eta vs tors. theta energy: -37.561
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: 1, replica: 10
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -542.309303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.309303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.673692 (E_RNA)
where:
Base-Base interactions energy: -365.961
where: short stacking energy: -155.138
Base-Backbone interact. energy: -0.470
local terms energy: -176.241953
where:
bonds (distance) C4'-P energy: -30.716
bonds (distance) P-C4' energy: -36.898
flat angles C4'-P-C4' energy: -36.935
flat angles P-C4'-P energy: -26.443
tors. eta vs tors. theta energy: -45.250
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: 2, replica: 7
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -519.753928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.753928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.837601 (E_RNA)
where:
Base-Base interactions energy: -347.725
where: short stacking energy: -127.986
Base-Backbone interact. energy: -0.991
local terms energy: -171.121242
where:
bonds (distance) C4'-P energy: -31.773
bonds (distance) P-C4' energy: -39.664
flat angles C4'-P-C4' energy: -32.509
flat angles P-C4'-P energy: -23.092
tors. eta vs tors. theta energy: -44.083
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: 1
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -526.470395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.470395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.907155 (E_RNA)
where:
Base-Base interactions energy: -360.307
where: short stacking energy: -143.478
Base-Backbone interact. energy: -0.556
local terms energy: -166.044485
where:
bonds (distance) C4'-P energy: -31.486
bonds (distance) P-C4' energy: -25.699
flat angles C4'-P-C4' energy: -38.472
flat angles P-C4'-P energy: -26.685
tors. eta vs tors. theta energy: -43.701
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: 4, replica: 3
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -511.459473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.459473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.351090 (E_RNA)
where:
Base-Base interactions energy: -347.681
where: short stacking energy: -142.351
Base-Backbone interact. energy: -1.368
local terms energy: -163.301456
where:
bonds (distance) C4'-P energy: -29.048
bonds (distance) P-C4' energy: -32.993
flat angles C4'-P-C4' energy: -34.461
flat angles P-C4'-P energy: -25.811
tors. eta vs tors. theta energy: -40.989
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: 5, replica: 6
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -468.712923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.712923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.526871 (E_RNA)
where:
Base-Base interactions energy: -329.552
where: short stacking energy: -135.608
Base-Backbone interact. energy: -1.052
local terms energy: -138.922331
where:
bonds (distance) C4'-P energy: -23.513
bonds (distance) P-C4' energy: -29.688
flat angles C4'-P-C4' energy: -34.750
flat angles P-C4'-P energy: -20.623
tors. eta vs tors. theta energy: -30.349
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: 6, replica: 9
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -468.808164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.808164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.007540 (E_RNA)
where:
Base-Base interactions energy: -320.226
where: short stacking energy: -121.311
Base-Backbone interact. energy: -0.579
local terms energy: -148.202889
where:
bonds (distance) C4'-P energy: -34.432
bonds (distance) P-C4' energy: -26.366
flat angles C4'-P-C4' energy: -34.354
flat angles P-C4'-P energy: -20.037
tors. eta vs tors. theta energy: -33.015
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: 7, replica: 4
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -461.387389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.387389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.539743 (E_RNA)
where:
Base-Base interactions energy: -321.742
where: short stacking energy: -122.146
Base-Backbone interact. energy: 2.971
local terms energy: -142.768376
where:
bonds (distance) C4'-P energy: -27.170
bonds (distance) P-C4' energy: -29.104
flat angles C4'-P-C4' energy: -30.682
flat angles P-C4'-P energy: -24.524
tors. eta vs tors. theta energy: -31.289
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: 2
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -437.973070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.973070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.170244 (E_RNA)
where:
Base-Base interactions energy: -300.509
where: short stacking energy: -119.158
Base-Backbone interact. energy: 0.671
local terms energy: -138.332495
where:
bonds (distance) C4'-P energy: -21.232
bonds (distance) P-C4' energy: -26.193
flat angles C4'-P-C4' energy: -35.697
flat angles P-C4'-P energy: -26.213
tors. eta vs tors. theta energy: -28.998
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: 9, replica: 8
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -418.890437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.890437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.543303 (E_RNA)
where:
Base-Base interactions energy: -311.035
where: short stacking energy: -117.580
Base-Backbone interact. energy: -0.409
local terms energy: -108.100005
where:
bonds (distance) C4'-P energy: -25.550
bonds (distance) P-C4' energy: -18.471
flat angles C4'-P-C4' energy: -24.689
flat angles P-C4'-P energy: -9.731
tors. eta vs tors. theta energy: -29.659
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -421.909129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.909129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.571334 (E_RNA)
where:
Base-Base interactions energy: -294.033
where: short stacking energy: -99.077
Base-Backbone interact. energy: -0.226
local terms energy: -128.312131
where:
bonds (distance) C4'-P energy: -30.638
bonds (distance) P-C4' energy: -27.437
flat angles C4'-P-C4' energy: -31.602
flat angles P-C4'-P energy: -14.901
tors. eta vs tors. theta energy: -23.735
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: 1, replica: 10
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -548.197762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.197762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.452814 (E_RNA)
where:
Base-Base interactions energy: -381.621
where: short stacking energy: -159.299
Base-Backbone interact. energy: 1.797
local terms energy: -168.629308
where:
bonds (distance) C4'-P energy: -33.049
bonds (distance) P-C4' energy: -27.249
flat angles C4'-P-C4' energy: -41.142
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -47.391
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -532.806938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.806938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.221394 (E_RNA)
where:
Base-Base interactions energy: -375.971
where: short stacking energy: -155.662
Base-Backbone interact. energy: -0.655
local terms energy: -156.595318
where:
bonds (distance) C4'-P energy: -33.662
bonds (distance) P-C4' energy: -27.750
flat angles C4'-P-C4' energy: -34.236
flat angles P-C4'-P energy: -19.039
tors. eta vs tors. theta energy: -41.909
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: 3, replica: 7
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -501.817457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.817457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.629434 (E_RNA)
where:
Base-Base interactions energy: -339.026
where: short stacking energy: -142.434
Base-Backbone interact. energy: -0.908
local terms energy: -163.695268
where:
bonds (distance) C4'-P energy: -27.994
bonds (distance) P-C4' energy: -32.371
flat angles C4'-P-C4' energy: -37.813
flat angles P-C4'-P energy: -21.908
tors. eta vs tors. theta energy: -43.609
Dist. restrs. and SS energy: 1.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -518.687512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.687512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.344666 (E_RNA)
where:
Base-Base interactions energy: -363.197
where: short stacking energy: -150.500
Base-Backbone interact. energy: 0.043
local terms energy: -156.190917
where:
bonds (distance) C4'-P energy: -33.069
bonds (distance) P-C4' energy: -31.410
flat angles C4'-P-C4' energy: -34.898
flat angles P-C4'-P energy: -13.616
tors. eta vs tors. theta energy: -43.197
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -480.281766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.281766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.688080 (E_RNA)
where:
Base-Base interactions energy: -332.069
where: short stacking energy: -125.645
Base-Backbone interact. energy: -0.953
local terms energy: -147.665784
where:
bonds (distance) C4'-P energy: -31.807
bonds (distance) P-C4' energy: -27.770
flat angles C4'-P-C4' energy: -30.334
flat angles P-C4'-P energy: -20.752
tors. eta vs tors. theta energy: -37.004
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -484.683359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.683359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.789699 (E_RNA)
where:
Base-Base interactions energy: -335.139
where: short stacking energy: -122.781
Base-Backbone interact. energy: -0.376
local terms energy: -149.274224
where:
bonds (distance) C4'-P energy: -27.985
bonds (distance) P-C4' energy: -31.756
flat angles C4'-P-C4' energy: -35.400
flat angles P-C4'-P energy: -22.641
tors. eta vs tors. theta energy: -31.492
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -451.806954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.806954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.276207 (E_RNA)
where:
Base-Base interactions energy: -303.273
where: short stacking energy: -116.949
Base-Backbone interact. energy: -0.898
local terms energy: -148.105112
where:
bonds (distance) C4'-P energy: -27.799
bonds (distance) P-C4' energy: -29.993
flat angles C4'-P-C4' energy: -30.261
flat angles P-C4'-P energy: -24.105
tors. eta vs tors. theta energy: -35.947
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -439.461040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.461040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.529372 (E_RNA)
where:
Base-Base interactions energy: -305.360
where: short stacking energy: -113.178
Base-Backbone interact. energy: -0.298
local terms energy: -134.871647
where:
bonds (distance) C4'-P energy: -33.126
bonds (distance) P-C4' energy: -22.597
flat angles C4'-P-C4' energy: -29.228
flat angles P-C4'-P energy: -20.454
tors. eta vs tors. theta energy: -29.467
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -410.845715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.845715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.744202 (E_RNA)
where:
Base-Base interactions energy: -290.252
where: short stacking energy: -113.003
Base-Backbone interact. energy: 1.728
local terms energy: -123.219649
where:
bonds (distance) C4'-P energy: -14.480
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -26.728
flat angles P-C4'-P energy: -23.750
tors. eta vs tors. theta energy: -28.708
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: 10, replica: 5
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -430.140259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.140259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.459842 (E_RNA)
where:
Base-Base interactions energy: -297.020
where: short stacking energy: -120.521
Base-Backbone interact. energy: -0.797
local terms energy: -132.642642
where:
bonds (distance) C4'-P energy: -25.947
bonds (distance) P-C4' energy: -24.827
flat angles C4'-P-C4' energy: -34.410
flat angles P-C4'-P energy: -19.081
tors. eta vs tors. theta energy: -28.378
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: 1, replica: 1
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -541.661689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.661689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.286858 (E_RNA)
where:
Base-Base interactions energy: -369.392
where: short stacking energy: -147.660
Base-Backbone interact. energy: -1.109
local terms energy: -171.785287
where:
bonds (distance) C4'-P energy: -32.694
bonds (distance) P-C4' energy: -34.439
flat angles C4'-P-C4' energy: -36.214
flat angles P-C4'-P energy: -24.718
tors. eta vs tors. theta energy: -43.721
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: 2, replica: 10
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -532.715272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.715272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.148257 (E_RNA)
where:
Base-Base interactions energy: -365.972
where: short stacking energy: -153.104
Base-Backbone interact. energy: 0.280
local terms energy: -167.456824
where:
bonds (distance) C4'-P energy: -28.398
bonds (distance) P-C4' energy: -34.838
flat angles C4'-P-C4' energy: -38.061
flat angles P-C4'-P energy: -21.314
tors. eta vs tors. theta energy: -44.846
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: 3, replica: 3
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -518.630057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.630057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.246299 (E_RNA)
where:
Base-Base interactions energy: -355.834
where: short stacking energy: -140.766
Base-Backbone interact. energy: 2.004
local terms energy: -165.415544
where:
bonds (distance) C4'-P energy: -36.886
bonds (distance) P-C4' energy: -22.091
flat angles C4'-P-C4' energy: -37.992
flat angles P-C4'-P energy: -23.569
tors. eta vs tors. theta energy: -44.878
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: 4, replica: 7
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -518.920506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.920506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.118939 (E_RNA)
where:
Base-Base interactions energy: -370.472
where: short stacking energy: -149.025
Base-Backbone interact. energy: -1.461
local terms energy: -147.185845
where:
bonds (distance) C4'-P energy: -29.104
bonds (distance) P-C4' energy: -25.874
flat angles C4'-P-C4' energy: -35.639
flat angles P-C4'-P energy: -17.092
tors. eta vs tors. theta energy: -39.476
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: 9
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -503.242421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.242421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.895805 (E_RNA)
where:
Base-Base interactions energy: -355.549
where: short stacking energy: -153.448
Base-Backbone interact. energy: 0.532
local terms energy: -148.878488
where:
bonds (distance) C4'-P energy: -24.982
bonds (distance) P-C4' energy: -30.788
flat angles C4'-P-C4' energy: -32.386
flat angles P-C4'-P energy: -24.477
tors. eta vs tors. theta energy: -36.246
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -459.309736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.309736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.664541 (E_RNA)
where:
Base-Base interactions energy: -313.045
where: short stacking energy: -120.233
Base-Backbone interact. energy: -2.112
local terms energy: -144.506845
where:
bonds (distance) C4'-P energy: -28.168
bonds (distance) P-C4' energy: -33.908
flat angles C4'-P-C4' energy: -33.519
flat angles P-C4'-P energy: -18.535
tors. eta vs tors. theta energy: -30.376
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: 288
Temperature: 1.200000
Total energy: -464.385412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.385412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.519468 (E_RNA)
where:
Base-Base interactions energy: -323.635
where: short stacking energy: -123.667
Base-Backbone interact. energy: -1.487
local terms energy: -139.398034
where:
bonds (distance) C4'-P energy: -24.954
bonds (distance) P-C4' energy: -27.268
flat angles C4'-P-C4' energy: -33.208
flat angles P-C4'-P energy: -20.232
tors. eta vs tors. theta energy: -33.736
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: 2
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -427.594537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.594537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.894374 (E_RNA)
where:
Base-Base interactions energy: -300.755
where: short stacking energy: -111.400
Base-Backbone interact. energy: -0.848
local terms energy: -128.291037
where:
bonds (distance) C4'-P energy: -23.060
bonds (distance) P-C4' energy: -27.074
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -15.680
tors. eta vs tors. theta energy: -31.159
Dist. restrs. and SS energy: 2.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -438.173787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.173787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.148750 (E_RNA)
where:
Base-Base interactions energy: -311.274
where: short stacking energy: -132.694
Base-Backbone interact. energy: -0.494
local terms energy: -127.380992
where:
bonds (distance) C4'-P energy: -31.522
bonds (distance) P-C4' energy: -26.714
flat angles C4'-P-C4' energy: -25.825
flat angles P-C4'-P energy: -14.547
tors. eta vs tors. theta energy: -28.773
Dist. restrs. and SS energy: 0.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -439.136751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.136751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.417580 (E_RNA)
where:
Base-Base interactions energy: -314.811
where: short stacking energy: -117.610
Base-Backbone interact. energy: -0.141
local terms energy: -124.465845
where:
bonds (distance) C4'-P energy: -27.095
bonds (distance) P-C4' energy: -27.538
flat angles C4'-P-C4' energy: -33.783
flat angles P-C4'-P energy: -11.033
tors. eta vs tors. theta energy: -25.018
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -539.602627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.602627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.923756 (E_RNA)
where:
Base-Base interactions energy: -367.892
where: short stacking energy: -146.975
Base-Backbone interact. energy: -0.699
local terms energy: -171.332761
where:
bonds (distance) C4'-P energy: -35.485
bonds (distance) P-C4' energy: -31.199
flat angles C4'-P-C4' energy: -37.899
flat angles P-C4'-P energy: -26.327
tors. eta vs tors. theta energy: -40.424
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -525.399231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.399231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.452948 (E_RNA)
where:
Base-Base interactions energy: -352.246
where: short stacking energy: -140.423
Base-Backbone interact. energy: -0.419
local terms energy: -172.788352
where:
bonds (distance) C4'-P energy: -33.219
bonds (distance) P-C4' energy: -37.595
flat angles C4'-P-C4' energy: -35.877
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -45.361
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -520.447747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.447747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.289458 (E_RNA)
where:
Base-Base interactions energy: -351.025
where: short stacking energy: -149.135
Base-Backbone interact. energy: -0.430
local terms energy: -169.834207
where:
bonds (distance) C4'-P energy: -32.838
bonds (distance) P-C4' energy: -34.912
flat angles C4'-P-C4' energy: -38.423
flat angles P-C4'-P energy: -20.783
tors. eta vs tors. theta energy: -42.878
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: 4, replica: 7
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -528.918501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.918501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.424952 (E_RNA)
where:
Base-Base interactions energy: -362.951
where: short stacking energy: -149.538
Base-Backbone interact. energy: -1.625
local terms energy: -164.849141
where:
bonds (distance) C4'-P energy: -29.359
bonds (distance) P-C4' energy: -34.779
flat angles C4'-P-C4' energy: -34.521
flat angles P-C4'-P energy: -23.348
tors. eta vs tors. theta energy: -42.842
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -498.768745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.768745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.988980 (E_RNA)
where:
Base-Base interactions energy: -346.659
where: short stacking energy: -137.038
Base-Backbone interact. energy: 0.886
local terms energy: -153.216029
where:
bonds (distance) C4'-P energy: -34.722
bonds (distance) P-C4' energy: -32.808
flat angles C4'-P-C4' energy: -31.551
flat angles P-C4'-P energy: -15.753
tors. eta vs tors. theta energy: -38.382
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: 6
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -473.214821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.214821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.101089 (E_RNA)
where:
Base-Base interactions energy: -331.983
where: short stacking energy: -127.851
Base-Backbone interact. energy: -1.271
local terms energy: -140.847447
where:
bonds (distance) C4'-P energy: -26.347
bonds (distance) P-C4' energy: -29.305
flat angles C4'-P-C4' energy: -36.787
flat angles P-C4'-P energy: -12.517
tors. eta vs tors. theta energy: -35.892
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: 7, replica: 4
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -477.070416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.070416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.294949 (E_RNA)
where:
Base-Base interactions energy: -337.639
where: short stacking energy: -135.472
Base-Backbone interact. energy: -1.257
local terms energy: -138.399665
where:
bonds (distance) C4'-P energy: -27.187
bonds (distance) P-C4' energy: -25.530
flat angles C4'-P-C4' energy: -32.215
flat angles P-C4'-P energy: -18.888
tors. eta vs tors. theta energy: -34.579
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -437.990500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.990500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.164817 (E_RNA)
where:
Base-Base interactions energy: -305.305
where: short stacking energy: -131.377
Base-Backbone interact. energy: -0.137
local terms energy: -132.722503
where:
bonds (distance) C4'-P energy: -25.431
bonds (distance) P-C4' energy: -27.172
flat angles C4'-P-C4' energy: -27.255
flat angles P-C4'-P energy: -18.603
tors. eta vs tors. theta energy: -34.261
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -426.048006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.048006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.755991 (E_RNA)
where:
Base-Base interactions energy: -292.920
where: short stacking energy: -117.807
Base-Backbone interact. energy: 1.018
local terms energy: -134.854086
where:
bonds (distance) C4'-P energy: -23.311
bonds (distance) P-C4' energy: -29.637
flat angles C4'-P-C4' energy: -27.560
flat angles P-C4'-P energy: -24.120
tors. eta vs tors. theta energy: -30.226
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -420.233536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.233536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.614920 (E_RNA)
where:
Base-Base interactions energy: -283.184
where: short stacking energy: -110.469
Base-Backbone interact. energy: -0.954
local terms energy: -136.476629
where:
bonds (distance) C4'-P energy: -26.882
bonds (distance) P-C4' energy: -27.894
flat angles C4'-P-C4' energy: -28.706
flat angles P-C4'-P energy: -22.694
tors. eta vs tors. theta energy: -30.301
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: 1, replica: 3
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -542.865082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.865082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.626518 (E_RNA)
where:
Base-Base interactions energy: -378.773
where: short stacking energy: -155.478
Base-Backbone interact. energy: -0.496
local terms energy: -164.356753
where:
bonds (distance) C4'-P energy: -29.518
bonds (distance) P-C4' energy: -33.609
flat angles C4'-P-C4' energy: -31.490
flat angles P-C4'-P energy: -25.744
tors. eta vs tors. theta energy: -43.996
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: 2, replica: 1
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -521.831761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.831761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.141976 (E_RNA)
where:
Base-Base interactions energy: -355.759
where: short stacking energy: -141.757
Base-Backbone interact. energy: -1.944
local terms energy: -164.439333
where:
bonds (distance) C4'-P energy: -27.770
bonds (distance) P-C4' energy: -33.171
flat angles C4'-P-C4' energy: -37.755
flat angles P-C4'-P energy: -26.034
tors. eta vs tors. theta energy: -39.710
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -513.663320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.663320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.326897 (E_RNA)
where:
Base-Base interactions energy: -360.855
where: short stacking energy: -135.202
Base-Backbone interact. energy: 3.106
local terms energy: -156.577768
where:
bonds (distance) C4'-P energy: -34.552
bonds (distance) P-C4' energy: -28.487
flat angles C4'-P-C4' energy: -36.797
flat angles P-C4'-P energy: -17.614
tors. eta vs tors. theta energy: -39.128
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: 4, replica: 7
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -502.263164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.263164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.151345 (E_RNA)
where:
Base-Base interactions energy: -356.874
where: short stacking energy: -146.357
Base-Backbone interact. energy: 2.175
local terms energy: -148.452696
where:
bonds (distance) C4'-P energy: -25.569
bonds (distance) P-C4' energy: -32.296
flat angles C4'-P-C4' energy: -34.226
flat angles P-C4'-P energy: -22.168
tors. eta vs tors. theta energy: -34.193
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: 5, replica: 6
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -500.386401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.386401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.639790 (E_RNA)
where:
Base-Base interactions energy: -351.561
where: short stacking energy: -148.370
Base-Backbone interact. energy: -1.554
local terms energy: -147.524752
where:
bonds (distance) C4'-P energy: -22.300
bonds (distance) P-C4' energy: -31.027
flat angles C4'-P-C4' energy: -29.643
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -41.935
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: 6, replica: 9
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -487.194981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.194981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.609921 (E_RNA)
where:
Base-Base interactions energy: -328.577
where: short stacking energy: -133.780
Base-Backbone interact. energy: -0.483
local terms energy: -158.550091
where:
bonds (distance) C4'-P energy: -32.173
bonds (distance) P-C4' energy: -33.442
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -25.573
tors. eta vs tors. theta energy: -34.429
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -442.825721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.825721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.078713 (E_RNA)
where:
Base-Base interactions energy: -302.878
where: short stacking energy: -122.767
Base-Backbone interact. energy: -0.042
local terms energy: -141.158780
where:
bonds (distance) C4'-P energy: -24.932
bonds (distance) P-C4' energy: -32.842
flat angles C4'-P-C4' energy: -30.208
flat angles P-C4'-P energy: -18.514
tors. eta vs tors. theta energy: -34.663
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: 8, replica: 4
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -450.736430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.736430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.986470 (E_RNA)
where:
Base-Base interactions energy: -306.327
where: short stacking energy: -114.962
Base-Backbone interact. energy: -0.103
local terms energy: -144.556649
where:
bonds (distance) C4'-P energy: -24.634
bonds (distance) P-C4' energy: -33.915
flat angles C4'-P-C4' energy: -33.411
flat angles P-C4'-P energy: -22.756
tors. eta vs tors. theta energy: -29.840
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: 290
Temperature: 1.300000
Total energy: -426.166303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.166303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.631115 (E_RNA)
where:
Base-Base interactions energy: -281.914
where: short stacking energy: -112.838
Base-Backbone interact. energy: -0.066
local terms energy: -144.651348
where:
bonds (distance) C4'-P energy: -30.202
bonds (distance) P-C4' energy: -36.440
flat angles C4'-P-C4' energy: -27.724
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -28.916
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: 10, replica: 8
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -424.777362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.777362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.523393 (E_RNA)
where:
Base-Base interactions energy: -286.373
where: short stacking energy: -118.430
Base-Backbone interact. energy: -1.185
local terms energy: -137.964831
where:
bonds (distance) C4'-P energy: -18.413
bonds (distance) P-C4' energy: -33.577
flat angles C4'-P-C4' energy: -32.623
flat angles P-C4'-P energy: -18.613
tors. eta vs tors. theta energy: -34.739
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: 1, replica: 3
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -540.315004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.315004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.209131 (E_RNA)
where:
Base-Base interactions energy: -365.657
where: short stacking energy: -145.971
Base-Backbone interact. energy: -0.215
local terms energy: -175.336747
where:
bonds (distance) C4'-P energy: -33.989
bonds (distance) P-C4' energy: -34.327
flat angles C4'-P-C4' energy: -37.909
flat angles P-C4'-P energy: -23.866
tors. eta vs tors. theta energy: -45.246
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: 2, replica: 10
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -528.717115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.717115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.992788 (E_RNA)
where:
Base-Base interactions energy: -375.657
where: short stacking energy: -146.879
Base-Backbone interact. energy: -0.038
local terms energy: -154.298328
where:
bonds (distance) C4'-P energy: -27.069
bonds (distance) P-C4' energy: -34.426
flat angles C4'-P-C4' energy: -34.323
flat angles P-C4'-P energy: -15.000
tors. eta vs tors. theta energy: -43.480
Dist. restrs. and SS energy: 1.276 (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: 1
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -532.248515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.248515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.681162 (E_RNA)
where:
Base-Base interactions energy: -374.816
where: short stacking energy: -155.413
Base-Backbone interact. energy: -1.119
local terms energy: -156.745643
where:
bonds (distance) C4'-P energy: -24.637
bonds (distance) P-C4' energy: -29.908
flat angles C4'-P-C4' energy: -35.682
flat angles P-C4'-P energy: -22.929
tors. eta vs tors. theta energy: -43.589
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -530.771003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.771003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.632344 (E_RNA)
where:
Base-Base interactions energy: -363.899
where: short stacking energy: -145.331
Base-Backbone interact. energy: -0.764
local terms energy: -166.969745
where:
bonds (distance) C4'-P energy: -35.056
bonds (distance) P-C4' energy: -35.004
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -23.808
tors. eta vs tors. theta energy: -42.309
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: 5, replica: 6
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -497.384307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.384307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.969175 (E_RNA)
where:
Base-Base interactions energy: -337.554
where: short stacking energy: -139.664
Base-Backbone interact. energy: -0.755
local terms energy: -159.660223
where:
bonds (distance) C4'-P energy: -27.876
bonds (distance) P-C4' energy: -34.644
flat angles C4'-P-C4' energy: -32.709
flat angles P-C4'-P energy: -20.289
tors. eta vs tors. theta energy: -44.143
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -479.165011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.165011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.411053 (E_RNA)
where:
Base-Base interactions energy: -330.009
where: short stacking energy: -125.924
Base-Backbone interact. energy: -1.899
local terms energy: -147.502289
where:
bonds (distance) C4'-P energy: -31.752
bonds (distance) P-C4' energy: -28.384
flat angles C4'-P-C4' energy: -35.629
flat angles P-C4'-P energy: -23.029
tors. eta vs tors. theta energy: -28.710
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: 7, replica: 2
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -465.163231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.163231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.471711 (E_RNA)
where:
Base-Base interactions energy: -323.650
where: short stacking energy: -118.279
Base-Backbone interact. energy: 1.560
local terms energy: -143.382420
where:
bonds (distance) C4'-P energy: -29.065
bonds (distance) P-C4' energy: -26.694
flat angles C4'-P-C4' energy: -34.851
flat angles P-C4'-P energy: -19.332
tors. eta vs tors. theta energy: -33.441
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -463.007762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.007762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.339016 (E_RNA)
where:
Base-Base interactions energy: -329.381
where: short stacking energy: -132.410
Base-Backbone interact. energy: -0.228
local terms energy: -133.729425
where:
bonds (distance) C4'-P energy: -21.991
bonds (distance) P-C4' energy: -26.188
flat angles C4'-P-C4' energy: -34.171
flat angles P-C4'-P energy: -15.818
tors. eta vs tors. theta energy: -35.561
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: 5
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -423.136796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.136796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.251968 (E_RNA)
where:
Base-Base interactions energy: -297.690
where: short stacking energy: -123.178
Base-Backbone interact. energy: -0.694
local terms energy: -124.867482
where:
bonds (distance) C4'-P energy: -21.574
bonds (distance) P-C4' energy: -24.961
flat angles C4'-P-C4' energy: -30.873
flat angles P-C4'-P energy: -18.261
tors. eta vs tors. theta energy: -29.198
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -416.445930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.445930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.512543 (E_RNA)
where:
Base-Base interactions energy: -296.488
where: short stacking energy: -118.493
Base-Backbone interact. energy: 2.337
local terms energy: -123.361061
where:
bonds (distance) C4'-P energy: -26.304
bonds (distance) P-C4' energy: -24.604
flat angles C4'-P-C4' energy: -27.747
flat angles P-C4'-P energy: -16.685
tors. eta vs tors. theta energy: -28.020
Dist. restrs. and SS energy: 1.067 (S_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: 292
Temperature: 0.900000
Total energy: -545.224792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.224792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.606834 (E_RNA)
where:
Base-Base interactions energy: -372.932
where: short stacking energy: -159.450
Base-Backbone interact. energy: -1.198
local terms energy: -171.477603
where:
bonds (distance) C4'-P energy: -33.561
bonds (distance) P-C4' energy: -33.842
flat angles C4'-P-C4' energy: -36.938
flat angles P-C4'-P energy: -18.877
tors. eta vs tors. theta energy: -48.260
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -528.867226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.867226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.102298 (E_RNA)
where:
Base-Base interactions energy: -371.769
where: short stacking energy: -145.203
Base-Backbone interact. energy: -0.504
local terms energy: -156.829732
where:
bonds (distance) C4'-P energy: -36.659
bonds (distance) P-C4' energy: -23.432
flat angles C4'-P-C4' energy: -32.407
flat angles P-C4'-P energy: -27.595
tors. eta vs tors. theta energy: -36.736
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -524.390078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.390078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.723260 (E_RNA)
where:
Base-Base interactions energy: -361.922
where: short stacking energy: -142.180
Base-Backbone interact. energy: 0.035
local terms energy: -162.835930
where:
bonds (distance) C4'-P energy: -33.926
bonds (distance) P-C4' energy: -30.400
flat angles C4'-P-C4' energy: -36.026
flat angles P-C4'-P energy: -20.167
tors. eta vs tors. theta energy: -42.318
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -511.371276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.371276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.851440 (E_RNA)
where:
Base-Base interactions energy: -355.079
where: short stacking energy: -150.706
Base-Backbone interact. energy: -1.177
local terms energy: -155.595295
where:
bonds (distance) C4'-P energy: -29.045
bonds (distance) P-C4' energy: -28.366
flat angles C4'-P-C4' energy: -36.767
flat angles P-C4'-P energy: -23.074
tors. eta vs tors. theta energy: -38.344
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -486.245602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.245602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.503392 (E_RNA)
where:
Base-Base interactions energy: -344.085
where: short stacking energy: -127.534
Base-Backbone interact. energy: -1.010
local terms energy: -141.408460
where:
bonds (distance) C4'-P energy: -28.168
bonds (distance) P-C4' energy: -32.355
flat angles C4'-P-C4' energy: -30.984
flat angles P-C4'-P energy: -16.320
tors. eta vs tors. theta energy: -33.581
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: 6, replica: 6
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -475.461344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.461344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.921204 (E_RNA)
where:
Base-Base interactions energy: -336.498
where: short stacking energy: -143.363
Base-Backbone interact. energy: -0.974
local terms energy: -138.449124
where:
bonds (distance) C4'-P energy: -18.248
bonds (distance) P-C4' energy: -31.279
flat angles C4'-P-C4' energy: -36.954
flat angles P-C4'-P energy: -14.426
tors. eta vs tors. theta energy: -37.542
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -450.074246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.074246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.339026 (E_RNA)
where:
Base-Base interactions energy: -310.635
where: short stacking energy: -127.003
Base-Backbone interact. energy: -0.538
local terms energy: -139.166123
where:
bonds (distance) C4'-P energy: -27.092
bonds (distance) P-C4' energy: -32.549
flat angles C4'-P-C4' energy: -33.844
flat angles P-C4'-P energy: -8.911
tors. eta vs tors. theta energy: -36.770
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -434.856540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.856540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.621979 (E_RNA)
where:
Base-Base interactions energy: -299.060
where: short stacking energy: -119.721
Base-Backbone interact. energy: 1.273
local terms energy: -137.834109
where:
bonds (distance) C4'-P energy: -28.025
bonds (distance) P-C4' energy: -33.343
flat angles C4'-P-C4' energy: -24.132
flat angles P-C4'-P energy: -21.727
tors. eta vs tors. theta energy: -30.607
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -425.392822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.392822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.336390 (E_RNA)
where:
Base-Base interactions energy: -309.279
where: short stacking energy: -122.313
Base-Backbone interact. energy: 2.309
local terms energy: -119.366202
where:
bonds (distance) C4'-P energy: -24.852
bonds (distance) P-C4' energy: -30.264
flat angles C4'-P-C4' energy: -22.926
flat angles P-C4'-P energy: -8.432
tors. eta vs tors. theta energy: -32.892
Dist. restrs. and SS energy: 0.944 (S_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: 292
Temperature: 1.350000
Total energy: -442.166857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.166857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.670681 (E_RNA)
where:
Base-Base interactions energy: -320.311
where: short stacking energy: -130.649
Base-Backbone interact. energy: 0.489
local terms energy: -122.848959
where:
bonds (distance) C4'-P energy: -23.932
bonds (distance) P-C4' energy: -17.036
flat angles C4'-P-C4' energy: -30.685
flat angles P-C4'-P energy: -11.854
tors. eta vs tors. theta energy: -39.342
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -545.988540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.988540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.521732 (E_RNA)
where:
Base-Base interactions energy: -377.358
where: short stacking energy: -149.417
Base-Backbone interact. energy: -0.578
local terms energy: -168.585732
where:
bonds (distance) C4'-P energy: -30.358
bonds (distance) P-C4' energy: -33.281
flat angles C4'-P-C4' energy: -38.430
flat angles P-C4'-P energy: -18.503
tors. eta vs tors. theta energy: -48.012
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -545.762143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.762143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.016379 (E_RNA)
where:
Base-Base interactions energy: -372.878
where: short stacking energy: -156.622
Base-Backbone interact. energy: -1.217
local terms energy: -172.921327
where:
bonds (distance) C4'-P energy: -33.073
bonds (distance) P-C4' energy: -33.741
flat angles C4'-P-C4' energy: -37.152
flat angles P-C4'-P energy: -23.471
tors. eta vs tors. theta energy: -45.484
Dist. restrs. and SS energy: 1.254 (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: 10
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -521.576106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.576106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.254518 (E_RNA)
where:
Base-Base interactions energy: -364.628
where: short stacking energy: -149.011
Base-Backbone interact. energy: 0.120
local terms energy: -157.747445
where:
bonds (distance) C4'-P energy: -25.164
bonds (distance) P-C4' energy: -35.438
flat angles C4'-P-C4' energy: -35.031
flat angles P-C4'-P energy: -17.531
tors. eta vs tors. theta energy: -44.584
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: 4, replica: 9
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -502.251130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.251130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.512842 (E_RNA)
where:
Base-Base interactions energy: -344.831
where: short stacking energy: -133.843
Base-Backbone interact. energy: -0.552
local terms energy: -157.129575
where:
bonds (distance) C4'-P energy: -32.502
bonds (distance) P-C4' energy: -29.369
flat angles C4'-P-C4' energy: -33.031
flat angles P-C4'-P energy: -22.818
tors. eta vs tors. theta energy: -39.410
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: 5, replica: 1
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -507.012803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.012803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.293190 (E_RNA)
where:
Base-Base interactions energy: -353.128
where: short stacking energy: -140.125
Base-Backbone interact. energy: -0.566
local terms energy: -153.598887
where:
bonds (distance) C4'-P energy: -33.147
bonds (distance) P-C4' energy: -29.232
flat angles C4'-P-C4' energy: -33.021
flat angles P-C4'-P energy: -20.810
tors. eta vs tors. theta energy: -37.389
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -486.343644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.343644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.634143 (E_RNA)
where:
Base-Base interactions energy: -326.542
where: short stacking energy: -134.453
Base-Backbone interact. energy: 0.222
local terms energy: -160.314195
where:
bonds (distance) C4'-P energy: -29.355
bonds (distance) P-C4' energy: -35.725
flat angles C4'-P-C4' energy: -31.018
flat angles P-C4'-P energy: -21.276
tors. eta vs tors. theta energy: -42.940
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: 293
Temperature: 1.200000
Total energy: -469.817750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.817750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.277265 (E_RNA)
where:
Base-Base interactions energy: -330.928
where: short stacking energy: -129.815
Base-Backbone interact. energy: -1.285
local terms energy: -138.063941
where:
bonds (distance) C4'-P energy: -18.333
bonds (distance) P-C4' energy: -28.653
flat angles C4'-P-C4' energy: -35.012
flat angles P-C4'-P energy: -24.001
tors. eta vs tors. theta energy: -32.065
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: 8
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -443.395283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.395283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.820969 (E_RNA)
where:
Base-Base interactions energy: -297.259
where: short stacking energy: -113.855
Base-Backbone interact. energy: -0.510
local terms energy: -146.051129
where:
bonds (distance) C4'-P energy: -31.207
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -33.056
flat angles P-C4'-P energy: -18.005
tors. eta vs tors. theta energy: -33.992
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -415.530826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.530826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.579001 (E_RNA)
where:
Base-Base interactions energy: -312.965
where: short stacking energy: -119.137
Base-Backbone interact. energy: 1.758
local terms energy: -107.372024
where:
bonds (distance) C4'-P energy: -28.083
bonds (distance) P-C4' energy: -12.680
flat angles C4'-P-C4' energy: -24.161
flat angles P-C4'-P energy: -13.839
tors. eta vs tors. theta energy: -28.609
Dist. restrs. and SS energy: 3.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -433.094951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.094951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.451642 (E_RNA)
where:
Base-Base interactions energy: -306.728
where: short stacking energy: -118.995
Base-Backbone interact. energy: 0.235
local terms energy: -126.959040
where:
bonds (distance) C4'-P energy: -30.706
bonds (distance) P-C4' energy: -28.985
flat angles C4'-P-C4' energy: -21.536
flat angles P-C4'-P energy: -15.977
tors. eta vs tors. theta energy: -29.754
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -555.422247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.422247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.509147 (E_RNA)
where:
Base-Base interactions energy: -382.069
where: short stacking energy: -154.142
Base-Backbone interact. energy: 2.183
local terms energy: -175.623010
where:
bonds (distance) C4'-P energy: -31.629
bonds (distance) P-C4' energy: -38.294
flat angles C4'-P-C4' energy: -40.433
flat angles P-C4'-P energy: -21.872
tors. eta vs tors. theta energy: -43.395
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: 3
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -525.566209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.566209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.886459 (E_RNA)
where:
Base-Base interactions energy: -359.517
where: short stacking energy: -138.673
Base-Backbone interact. energy: -1.390
local terms energy: -164.979135
where:
bonds (distance) C4'-P energy: -29.544
bonds (distance) P-C4' energy: -35.240
flat angles C4'-P-C4' energy: -35.660
flat angles P-C4'-P energy: -23.870
tors. eta vs tors. theta energy: -40.665
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: 10
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -500.262622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.262622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.589508 (E_RNA)
where:
Base-Base interactions energy: -333.098
where: short stacking energy: -130.894
Base-Backbone interact. energy: -1.467
local terms energy: -166.025402
where:
bonds (distance) C4'-P energy: -30.022
bonds (distance) P-C4' energy: -35.815
flat angles C4'-P-C4' energy: -31.711
flat angles P-C4'-P energy: -30.904
tors. eta vs tors. theta energy: -37.573
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: 9
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -511.839250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.839250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.082140 (E_RNA)
where:
Base-Base interactions energy: -346.955
where: short stacking energy: -147.467
Base-Backbone interact. energy: -0.318
local terms energy: -164.808919
where:
bonds (distance) C4'-P energy: -30.607
bonds (distance) P-C4' energy: -32.571
flat angles C4'-P-C4' energy: -37.966
flat angles P-C4'-P energy: -23.502
tors. eta vs tors. theta energy: -40.162
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: 6
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -485.700615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.700615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.305066 (E_RNA)
where:
Base-Base interactions energy: -336.375
where: short stacking energy: -145.954
Base-Backbone interact. energy: 0.652
local terms energy: -150.581862
where:
bonds (distance) C4'-P energy: -33.334
bonds (distance) P-C4' energy: -27.338
flat angles C4'-P-C4' energy: -31.125
flat angles P-C4'-P energy: -19.078
tors. eta vs tors. theta energy: -39.707
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: 6, replica: 1
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -475.722324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.722324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.915543 (E_RNA)
where:
Base-Base interactions energy: -320.500
where: short stacking energy: -123.115
Base-Backbone interact. energy: 1.303
local terms energy: -156.719129
where:
bonds (distance) C4'-P energy: -29.323
bonds (distance) P-C4' energy: -32.477
flat angles C4'-P-C4' energy: -33.820
flat angles P-C4'-P energy: -23.585
tors. eta vs tors. theta energy: -37.515
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -473.859017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.859017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.240858 (E_RNA)
where:
Base-Base interactions energy: -330.891
where: short stacking energy: -124.002
Base-Backbone interact. energy: -0.943
local terms energy: -142.406962
where:
bonds (distance) C4'-P energy: -26.006
bonds (distance) P-C4' energy: -32.167
flat angles C4'-P-C4' energy: -31.616
flat angles P-C4'-P energy: -18.107
tors. eta vs tors. theta energy: -34.511
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: 8, replica: 8
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -466.610701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.610701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.744536 (E_RNA)
where:
Base-Base interactions energy: -314.881
where: short stacking energy: -125.215
Base-Backbone interact. energy: -0.130
local terms energy: -151.733940
where:
bonds (distance) C4'-P energy: -33.071
bonds (distance) P-C4' energy: -30.654
flat angles C4'-P-C4' energy: -26.971
flat angles P-C4'-P energy: -25.114
tors. eta vs tors. theta energy: -35.924
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: 9, replica: 5
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -442.464885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.464885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.803252 (E_RNA)
where:
Base-Base interactions energy: -314.694
where: short stacking energy: -119.254
Base-Backbone interact. energy: -0.867
local terms energy: -128.242339
where:
bonds (distance) C4'-P energy: -22.140
bonds (distance) P-C4' energy: -27.133
flat angles C4'-P-C4' energy: -31.184
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -28.509
Dist. restrs. and SS energy: 1.338 (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: 4
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -411.816249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.816249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.835998 (E_RNA)
where:
Base-Base interactions energy: -291.978
where: short stacking energy: -101.972
Base-Backbone interact. energy: -0.168
local terms energy: -122.689922
where:
bonds (distance) C4'-P energy: -21.751
bonds (distance) P-C4' energy: -21.649
flat angles C4'-P-C4' energy: -33.005
flat angles P-C4'-P energy: -17.444
tors. eta vs tors. theta energy: -28.841
Dist. restrs. and SS energy: 3.020 (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: 7
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -557.662247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.662247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.126956 (E_RNA)
where:
Base-Base interactions energy: -394.934
where: short stacking energy: -160.947
Base-Backbone interact. energy: -0.317
local terms energy: -162.875657
where:
bonds (distance) C4'-P energy: -29.855
bonds (distance) P-C4' energy: -29.845
flat angles C4'-P-C4' energy: -36.819
flat angles P-C4'-P energy: -23.318
tors. eta vs tors. theta energy: -43.039
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -516.181945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.181945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.376497 (E_RNA)
where:
Base-Base interactions energy: -362.445
where: short stacking energy: -145.974
Base-Backbone interact. energy: -0.991
local terms energy: -152.940658
where:
bonds (distance) C4'-P energy: -32.278
bonds (distance) P-C4' energy: -28.636
flat angles C4'-P-C4' energy: -30.967
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -38.965
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -526.829471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.829471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.003707 (E_RNA)
where:
Base-Base interactions energy: -368.254
where: short stacking energy: -151.253
Base-Backbone interact. energy: -0.415
local terms energy: -158.334860
where:
bonds (distance) C4'-P energy: -33.952
bonds (distance) P-C4' energy: -28.105
flat angles C4'-P-C4' energy: -38.837
flat angles P-C4'-P energy: -14.249
tors. eta vs tors. theta energy: -43.191
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: 9
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -509.469680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.469680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.674867 (E_RNA)
where:
Base-Base interactions energy: -360.131
where: short stacking energy: -139.845
Base-Backbone interact. energy: -0.612
local terms energy: -148.932131
where:
bonds (distance) C4'-P energy: -28.873
bonds (distance) P-C4' energy: -28.320
flat angles C4'-P-C4' energy: -36.186
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -33.412
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -499.956662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.956662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.650047 (E_RNA)
where:
Base-Base interactions energy: -351.150
where: short stacking energy: -144.540
Base-Backbone interact. energy: -1.811
local terms energy: -147.688307
where:
bonds (distance) C4'-P energy: -21.673
bonds (distance) P-C4' energy: -31.908
flat angles C4'-P-C4' energy: -32.626
flat angles P-C4'-P energy: -21.182
tors. eta vs tors. theta energy: -40.299
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -465.184920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.184920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.413673 (E_RNA)
where:
Base-Base interactions energy: -312.686
where: short stacking energy: -128.538
Base-Backbone interact. energy: -0.645
local terms energy: -152.083357
where:
bonds (distance) C4'-P energy: -31.948
bonds (distance) P-C4' energy: -33.710
flat angles C4'-P-C4' energy: -36.419
flat angles P-C4'-P energy: -18.093
tors. eta vs tors. theta energy: -31.913
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: 295
Temperature: 1.200000
Total energy: -465.986076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.986076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.098344 (E_RNA)
where:
Base-Base interactions energy: -308.382
where: short stacking energy: -133.083
Base-Backbone interact. energy: -0.474
local terms energy: -158.242360
where:
bonds (distance) C4'-P energy: -32.638
bonds (distance) P-C4' energy: -33.928
flat angles C4'-P-C4' energy: -35.513
flat angles P-C4'-P energy: -18.829
tors. eta vs tors. theta energy: -37.334
Dist. restrs. and SS energy: 1.112 (S_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: 295
Temperature: 1.250000
Total energy: -455.166484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.166484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.708845 (E_RNA)
where:
Base-Base interactions energy: -318.462
where: short stacking energy: -134.432
Base-Backbone interact. energy: -1.558
local terms energy: -135.688613
where:
bonds (distance) C4'-P energy: -25.013
bonds (distance) P-C4' energy: -28.058
flat angles C4'-P-C4' energy: -32.600
flat angles P-C4'-P energy: -18.778
tors. eta vs tors. theta energy: -31.239
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -427.695894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.695894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.160030 (E_RNA)
where:
Base-Base interactions energy: -304.911
where: short stacking energy: -115.937
Base-Backbone interact. energy: -1.139
local terms energy: -122.109371
where:
bonds (distance) C4'-P energy: -24.473
bonds (distance) P-C4' energy: -26.574
flat angles C4'-P-C4' energy: -27.547
flat angles P-C4'-P energy: -20.963
tors. eta vs tors. theta energy: -22.553
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -417.380587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.380587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.911020 (E_RNA)
where:
Base-Base interactions energy: -299.299
where: short stacking energy: -107.827
Base-Backbone interact. energy: 1.370
local terms energy: -119.981530
where:
bonds (distance) C4'-P energy: -18.075
bonds (distance) P-C4' energy: -28.814
flat angles C4'-P-C4' energy: -28.554
flat angles P-C4'-P energy: -20.251
tors. eta vs tors. theta energy: -24.287
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: 1, replica: 7
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -557.536988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.536988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.985332 (E_RNA)
where:
Base-Base interactions energy: -397.587
where: short stacking energy: -147.170
Base-Backbone interact. energy: -1.625
local terms energy: -158.772924
where:
bonds (distance) C4'-P energy: -28.910
bonds (distance) P-C4' energy: -28.948
flat angles C4'-P-C4' energy: -38.109
flat angles P-C4'-P energy: -22.557
tors. eta vs tors. theta energy: -40.248
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: 2, replica: 10
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -538.634660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.634660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.970432 (E_RNA)
where:
Base-Base interactions energy: -366.164
where: short stacking energy: -158.969
Base-Backbone interact. energy: -1.634
local terms energy: -171.172686
where:
bonds (distance) C4'-P energy: -30.076
bonds (distance) P-C4' energy: -33.589
flat angles C4'-P-C4' energy: -35.057
flat angles P-C4'-P energy: -27.349
tors. eta vs tors. theta energy: -45.101
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: 3
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -524.810533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.810533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.684831 (E_RNA)
where:
Base-Base interactions energy: -358.269
where: short stacking energy: -147.185
Base-Backbone interact. energy: -1.133
local terms energy: -166.282347
where:
bonds (distance) C4'-P energy: -34.359
bonds (distance) P-C4' energy: -38.235
flat angles C4'-P-C4' energy: -36.081
flat angles P-C4'-P energy: -18.627
tors. eta vs tors. theta energy: -38.980
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -504.473071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.473071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.518295 (E_RNA)
where:
Base-Base interactions energy: -352.997
where: short stacking energy: -151.220
Base-Backbone interact. energy: -0.266
local terms energy: -152.255937
where:
bonds (distance) C4'-P energy: -31.267
bonds (distance) P-C4' energy: -30.933
flat angles C4'-P-C4' energy: -31.563
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -34.316
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: 5, replica: 2
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -495.396872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.396872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.624727 (E_RNA)
where:
Base-Base interactions energy: -340.505
where: short stacking energy: -143.893
Base-Backbone interact. energy: -0.344
local terms energy: -154.776364
where:
bonds (distance) C4'-P energy: -31.223
bonds (distance) P-C4' energy: -30.407
flat angles C4'-P-C4' energy: -36.823
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -36.176
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: 296
Temperature: 1.150000
Total energy: -484.356005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.356005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.989342 (E_RNA)
where:
Base-Base interactions energy: -328.134
where: short stacking energy: -126.058
Base-Backbone interact. energy: -0.251
local terms energy: -156.603525
where:
bonds (distance) C4'-P energy: -26.553
bonds (distance) P-C4' energy: -32.963
flat angles C4'-P-C4' energy: -29.287
flat angles P-C4'-P energy: -26.604
tors. eta vs tors. theta energy: -41.197
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -447.262437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.262437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.451469 (E_RNA)
where:
Base-Base interactions energy: -319.696
where: short stacking energy: -124.190
Base-Backbone interact. energy: 0.179
local terms energy: -127.934693
where:
bonds (distance) C4'-P energy: -22.456
bonds (distance) P-C4' energy: -26.959
flat angles C4'-P-C4' energy: -30.989
flat angles P-C4'-P energy: -14.222
tors. eta vs tors. theta energy: -33.310
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: 1
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -452.509167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.509167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.873865 (E_RNA)
where:
Base-Base interactions energy: -311.941
where: short stacking energy: -128.293
Base-Backbone interact. energy: -0.092
local terms energy: -140.841738
where:
bonds (distance) C4'-P energy: -32.526
bonds (distance) P-C4' energy: -32.146
flat angles C4'-P-C4' energy: -29.479
flat angles P-C4'-P energy: -19.012
tors. eta vs tors. theta energy: -27.679
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -426.775101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.775101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.920820 (E_RNA)
where:
Base-Base interactions energy: -303.250
where: short stacking energy: -110.926
Base-Backbone interact. energy: -1.500
local terms energy: -123.170222
where:
bonds (distance) C4'-P energy: -18.827
bonds (distance) P-C4' energy: -31.274
flat angles C4'-P-C4' energy: -30.047
flat angles P-C4'-P energy: -12.843
tors. eta vs tors. theta energy: -30.179
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -430.510481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.510481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.648129 (E_RNA)
where:
Base-Base interactions energy: -301.713
where: short stacking energy: -113.389
Base-Backbone interact. energy: -0.416
local terms energy: -129.519690
where:
bonds (distance) C4'-P energy: -33.972
bonds (distance) P-C4' energy: -19.837
flat angles C4'-P-C4' energy: -32.403
flat angles P-C4'-P energy: -14.236
tors. eta vs tors. theta energy: -29.072
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -548.774042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.774042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.005043 (E_RNA)
where:
Base-Base interactions energy: -385.333
where: short stacking energy: -151.920
Base-Backbone interact. energy: -0.087
local terms energy: -164.585141
where:
bonds (distance) C4'-P energy: -29.277
bonds (distance) P-C4' energy: -35.325
flat angles C4'-P-C4' energy: -30.437
flat angles P-C4'-P energy: -24.891
tors. eta vs tors. theta energy: -44.654
Dist. restrs. and SS energy: 1.231 (S_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: 297
Temperature: 0.950000
Total energy: -541.651756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.651756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.048189 (E_RNA)
where:
Base-Base interactions energy: -372.077
where: short stacking energy: -147.315
Base-Backbone interact. energy: -1.021
local terms energy: -168.950762
where:
bonds (distance) C4'-P energy: -27.500
bonds (distance) P-C4' energy: -32.966
flat angles C4'-P-C4' energy: -38.937
flat angles P-C4'-P energy: -26.410
tors. eta vs tors. theta energy: -43.137
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: 3, replica: 10
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -527.755024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.755024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.338097 (E_RNA)
where:
Base-Base interactions energy: -362.692
where: short stacking energy: -156.732
Base-Backbone interact. energy: 1.029
local terms energy: -166.675932
where:
bonds (distance) C4'-P energy: -30.150
bonds (distance) P-C4' energy: -36.832
flat angles C4'-P-C4' energy: -32.238
flat angles P-C4'-P energy: -19.994
tors. eta vs tors. theta energy: -47.462
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -489.387913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.387913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.648978 (E_RNA)
where:
Base-Base interactions energy: -340.555
where: short stacking energy: -130.422
Base-Backbone interact. energy: 0.100
local terms energy: -149.194149
where:
bonds (distance) C4'-P energy: -35.930
bonds (distance) P-C4' energy: -29.641
flat angles C4'-P-C4' energy: -34.029
flat angles P-C4'-P energy: -15.909
tors. eta vs tors. theta energy: -33.685
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -493.801078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.801078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.168908 (E_RNA)
where:
Base-Base interactions energy: -337.739
where: short stacking energy: -148.215
Base-Backbone interact. energy: 0.489
local terms energy: -156.919116
where:
bonds (distance) C4'-P energy: -29.662
bonds (distance) P-C4' energy: -37.353
flat angles C4'-P-C4' energy: -35.236
flat angles P-C4'-P energy: -20.314
tors. eta vs tors. theta energy: -34.355
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -482.217433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.217433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.766063 (E_RNA)
where:
Base-Base interactions energy: -346.604
where: short stacking energy: -132.931
Base-Backbone interact. energy: -0.714
local terms energy: -135.448339
where:
bonds (distance) C4'-P energy: -22.080
bonds (distance) P-C4' energy: -29.904
flat angles C4'-P-C4' energy: -23.032
flat angles P-C4'-P energy: -19.524
tors. eta vs tors. theta energy: -40.909
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -449.996657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.996657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.368281 (E_RNA)
where:
Base-Base interactions energy: -301.193
where: short stacking energy: -115.554
Base-Backbone interact. energy: -0.313
local terms energy: -148.861870
where:
bonds (distance) C4'-P energy: -29.960
bonds (distance) P-C4' energy: -32.085
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -26.044
tors. eta vs tors. theta energy: -29.672
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: 297
Temperature: 1.250000
Total energy: -455.936220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.936220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.778178 (E_RNA)
where:
Base-Base interactions energy: -320.013
where: short stacking energy: -137.335
Base-Backbone interact. energy: -0.937
local terms energy: -135.828043
where:
bonds (distance) C4'-P energy: -27.414
bonds (distance) P-C4' energy: -29.521
flat angles C4'-P-C4' energy: -25.036
flat angles P-C4'-P energy: -20.020
tors. eta vs tors. theta energy: -33.838
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: 9, replica: 4
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -439.028597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.028597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.637109 (E_RNA)
where:
Base-Base interactions energy: -312.815
where: short stacking energy: -116.985
Base-Backbone interact. energy: -0.696
local terms energy: -126.126294
where:
bonds (distance) C4'-P energy: -27.445
bonds (distance) P-C4' energy: -15.107
flat angles C4'-P-C4' energy: -25.828
flat angles P-C4'-P energy: -25.144
tors. eta vs tors. theta energy: -32.602
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: 10, replica: 8
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -444.999665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.999665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.541157 (E_RNA)
where:
Base-Base interactions energy: -320.252
where: short stacking energy: -125.340
Base-Backbone interact. energy: -0.545
local terms energy: -124.743661
where:
bonds (distance) C4'-P energy: -18.601
bonds (distance) P-C4' energy: -28.896
flat angles C4'-P-C4' energy: -30.573
flat angles P-C4'-P energy: -14.496
tors. eta vs tors. theta energy: -32.178
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: 1, replica: 7
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -552.024956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.024956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.421503 (E_RNA)
where:
Base-Base interactions energy: -384.924
where: short stacking energy: -152.967
Base-Backbone interact. energy: -0.844
local terms energy: -166.653587
where:
bonds (distance) C4'-P energy: -32.761
bonds (distance) P-C4' energy: -32.929
flat angles C4'-P-C4' energy: -34.459
flat angles P-C4'-P energy: -26.307
tors. eta vs tors. theta energy: -40.198
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: 2, replica: 3
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -533.752773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.752773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.396133 (E_RNA)
where:
Base-Base interactions energy: -375.623
where: short stacking energy: -149.178
Base-Backbone interact. energy: -0.551
local terms energy: -158.221477
where:
bonds (distance) C4'-P energy: -29.312
bonds (distance) P-C4' energy: -32.421
flat angles C4'-P-C4' energy: -35.517
flat angles P-C4'-P energy: -20.045
tors. eta vs tors. theta energy: -40.926
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: 3, replica: 10
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -518.498886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.498886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.575920 (E_RNA)
where:
Base-Base interactions energy: -354.277
where: short stacking energy: -142.531
Base-Backbone interact. energy: -0.413
local terms energy: -163.885562
where:
bonds (distance) C4'-P energy: -31.069
bonds (distance) P-C4' energy: -37.415
flat angles C4'-P-C4' energy: -31.052
flat angles P-C4'-P energy: -20.492
tors. eta vs tors. theta energy: -43.858
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: 9
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -508.446378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.446378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.587078 (E_RNA)
where:
Base-Base interactions energy: -338.281
where: short stacking energy: -142.431
Base-Backbone interact. energy: -1.073
local terms energy: -169.233675
where:
bonds (distance) C4'-P energy: -38.934
bonds (distance) P-C4' energy: -37.730
flat angles C4'-P-C4' energy: -32.167
flat angles P-C4'-P energy: -20.567
tors. eta vs tors. theta energy: -39.835
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: 298
Temperature: 1.100000
Total energy: -482.949904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.949904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.382954 (E_RNA)
where:
Base-Base interactions energy: -328.961
where: short stacking energy: -128.973
Base-Backbone interact. energy: -0.939
local terms energy: -153.483493
where:
bonds (distance) C4'-P energy: -23.737
bonds (distance) P-C4' energy: -32.151
flat angles C4'-P-C4' energy: -30.209
flat angles P-C4'-P energy: -28.754
tors. eta vs tors. theta energy: -38.632
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: 6, replica: 2
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -465.628135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.628135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.936789 (E_RNA)
where:
Base-Base interactions energy: -313.970
where: short stacking energy: -125.228
Base-Backbone interact. energy: -1.058
local terms energy: -150.908628
where:
bonds (distance) C4'-P energy: -33.504
bonds (distance) P-C4' energy: -38.632
flat angles C4'-P-C4' energy: -26.532
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -30.799
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: 7, replica: 1
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -468.336581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.336581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.756212 (E_RNA)
where:
Base-Base interactions energy: -330.560
where: short stacking energy: -128.634
Base-Backbone interact. energy: -1.260
local terms energy: -136.936948
where:
bonds (distance) C4'-P energy: -25.261
bonds (distance) P-C4' energy: -24.614
flat angles C4'-P-C4' energy: -32.727
flat angles P-C4'-P energy: -16.956
tors. eta vs tors. theta energy: -37.379
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: 5
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -445.770526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.770526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.006557 (E_RNA)
where:
Base-Base interactions energy: -326.534
where: short stacking energy: -132.369
Base-Backbone interact. energy: -1.057
local terms energy: -118.414861
where:
bonds (distance) C4'-P energy: -16.221
bonds (distance) P-C4' energy: -26.282
flat angles C4'-P-C4' energy: -28.095
flat angles P-C4'-P energy: -16.301
tors. eta vs tors. theta energy: -31.516
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -446.902286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.902286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.890837 (E_RNA)
where:
Base-Base interactions energy: -319.085
where: short stacking energy: -121.127
Base-Backbone interact. energy: -0.378
local terms energy: -128.428229
where:
bonds (distance) C4'-P energy: -24.621
bonds (distance) P-C4' energy: -22.106
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -16.947
tors. eta vs tors. theta energy: -32.603
Dist. restrs. and SS energy: 0.989 (S_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: 298
Temperature: 1.350000
Total energy: -416.427908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.427908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.187674 (E_RNA)
where:
Base-Base interactions energy: -298.312
where: short stacking energy: -118.499
Base-Backbone interact. energy: 0.581
local terms energy: -119.456112
where:
bonds (distance) C4'-P energy: -24.319
bonds (distance) P-C4' energy: -20.957
flat angles C4'-P-C4' energy: -25.280
flat angles P-C4'-P energy: -14.449
tors. eta vs tors. theta energy: -34.451
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: 1, replica: 7
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -552.118983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.118983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.624488 (E_RNA)
where:
Base-Base interactions energy: -379.792
where: short stacking energy: -153.000
Base-Backbone interact. energy: -0.979
local terms energy: -171.853452
where:
bonds (distance) C4'-P energy: -24.511
bonds (distance) P-C4' energy: -35.771
flat angles C4'-P-C4' energy: -42.764
flat angles P-C4'-P energy: -25.023
tors. eta vs tors. theta energy: -43.785
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: 2, replica: 3
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -534.820837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.820837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.359164 (E_RNA)
where:
Base-Base interactions energy: -376.195
where: short stacking energy: -147.863
Base-Backbone interact. energy: -0.641
local terms energy: -158.522726
where:
bonds (distance) C4'-P energy: -26.905
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -36.600
flat angles P-C4'-P energy: -21.291
tors. eta vs tors. theta energy: -42.365
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: 3, replica: 10
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -515.676264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.676264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.799662 (E_RNA)
where:
Base-Base interactions energy: -349.900
where: short stacking energy: -146.913
Base-Backbone interact. energy: -2.552
local terms energy: -163.347975
where:
bonds (distance) C4'-P energy: -33.239
bonds (distance) P-C4' energy: -29.157
flat angles C4'-P-C4' energy: -31.971
flat angles P-C4'-P energy: -27.367
tors. eta vs tors. theta energy: -41.614
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: 4, replica: 9
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -505.087712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.087712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.292761 (E_RNA)
where:
Base-Base interactions energy: -343.948
where: short stacking energy: -123.924
Base-Backbone interact. energy: -0.486
local terms energy: -160.858766
where:
bonds (distance) C4'-P energy: -32.692
bonds (distance) P-C4' energy: -35.411
flat angles C4'-P-C4' energy: -32.463
flat angles P-C4'-P energy: -25.359
tors. eta vs tors. theta energy: -34.935
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -489.936524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.936524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.561162 (E_RNA)
where:
Base-Base interactions energy: -351.233
where: short stacking energy: -140.361
Base-Backbone interact. energy: 0.468
local terms energy: -139.796489
where:
bonds (distance) C4'-P energy: -21.874
bonds (distance) P-C4' energy: -33.741
flat angles C4'-P-C4' energy: -31.060
flat angles P-C4'-P energy: -14.113
tors. eta vs tors. theta energy: -39.009
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: 6, replica: 1
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -476.784398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.784398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.961719 (E_RNA)
where:
Base-Base interactions energy: -334.846
where: short stacking energy: -144.276
Base-Backbone interact. energy: -0.303
local terms energy: -141.813043
where:
bonds (distance) C4'-P energy: -32.746
bonds (distance) P-C4' energy: -19.174
flat angles C4'-P-C4' energy: -33.788
flat angles P-C4'-P energy: -22.993
tors. eta vs tors. theta energy: -33.112
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -481.036418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.036418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.172464 (E_RNA)
where:
Base-Base interactions energy: -330.682
where: short stacking energy: -130.213
Base-Backbone interact. energy: -0.397
local terms energy: -150.093658
where:
bonds (distance) C4'-P energy: -30.861
bonds (distance) P-C4' energy: -31.160
flat angles C4'-P-C4' energy: -25.799
flat angles P-C4'-P energy: -24.137
tors. eta vs tors. theta energy: -38.137
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: 8
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -442.947740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.947740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.330163 (E_RNA)
where:
Base-Base interactions energy: -309.083
where: short stacking energy: -114.353
Base-Backbone interact. energy: -0.665
local terms energy: -133.581604
where:
bonds (distance) C4'-P energy: -29.133
bonds (distance) P-C4' energy: -29.381
flat angles C4'-P-C4' energy: -33.842
flat angles P-C4'-P energy: -14.148
tors. eta vs tors. theta energy: -27.078
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: 5
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -463.300151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.300151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.613206 (E_RNA)
where:
Base-Base interactions energy: -320.460
where: short stacking energy: -125.642
Base-Backbone interact. energy: 0.432
local terms energy: -143.584643
where:
bonds (distance) C4'-P energy: -32.014
bonds (distance) P-C4' energy: -29.155
flat angles C4'-P-C4' energy: -33.408
flat angles P-C4'-P energy: -17.855
tors. eta vs tors. theta energy: -31.153
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -415.379019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.379019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.770773 (E_RNA)
where:
Base-Base interactions energy: -298.459
where: short stacking energy: -111.640
Base-Backbone interact. energy: 4.419
local terms energy: -121.730245
where:
bonds (distance) C4'-P energy: -19.816
bonds (distance) P-C4' energy: -32.709
flat angles C4'-P-C4' energy: -21.478
flat angles P-C4'-P energy: -20.312
tors. eta vs tors. theta energy: -27.415
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: 1, replica: 3
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -548.630776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.630776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.993689 (E_RNA)
where:
Base-Base interactions energy: -378.672
where: short stacking energy: -162.327
Base-Backbone interact. energy: -2.273
local terms energy: -168.049297
where:
bonds (distance) C4'-P energy: -28.975
bonds (distance) P-C4' energy: -33.882
flat angles C4'-P-C4' energy: -35.502
flat angles P-C4'-P energy: -25.560
tors. eta vs tors. theta energy: -44.131
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: 7
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -535.628344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.628344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.613446 (E_RNA)
where:
Base-Base interactions energy: -372.936
where: short stacking energy: -147.863
Base-Backbone interact. energy: -1.058
local terms energy: -162.619024
where:
bonds (distance) C4'-P energy: -32.837
bonds (distance) P-C4' energy: -29.370
flat angles C4'-P-C4' energy: -39.342
flat angles P-C4'-P energy: -20.529
tors. eta vs tors. theta energy: -40.541
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: 3, replica: 10
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -523.662918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.662918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.855235 (E_RNA)
where:
Base-Base interactions energy: -355.009
where: short stacking energy: -140.774
Base-Backbone interact. energy: -0.383
local terms energy: -168.463852
where:
bonds (distance) C4'-P energy: -33.125
bonds (distance) P-C4' energy: -33.557
flat angles C4'-P-C4' energy: -37.860
flat angles P-C4'-P energy: -22.708
tors. eta vs tors. theta energy: -41.213
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: 9
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -508.399155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.399155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.513739 (E_RNA)
where:
Base-Base interactions energy: -352.255
where: short stacking energy: -145.571
Base-Backbone interact. energy: -0.887
local terms energy: -155.372424
where:
bonds (distance) C4'-P energy: -35.760
bonds (distance) P-C4' energy: -24.158
flat angles C4'-P-C4' energy: -33.149
flat angles P-C4'-P energy: -23.834
tors. eta vs tors. theta energy: -38.471
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -502.715166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.715166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.054172 (E_RNA)
where:
Base-Base interactions energy: -355.068
where: short stacking energy: -134.477
Base-Backbone interact. energy: -0.318
local terms energy: -148.667847
where:
bonds (distance) C4'-P energy: -34.265
bonds (distance) P-C4' energy: -28.598
flat angles C4'-P-C4' energy: -28.062
flat angles P-C4'-P energy: -17.653
tors. eta vs tors. theta energy: -40.089
Dist. restrs. and SS energy: 1.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -481.471573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.471573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.793296 (E_RNA)
where:
Base-Base interactions energy: -352.095
where: short stacking energy: -148.691
Base-Backbone interact. energy: -0.325
local terms energy: -129.372650
where:
bonds (distance) C4'-P energy: -20.897
bonds (distance) P-C4' energy: -16.104
flat angles C4'-P-C4' energy: -34.381
flat angles P-C4'-P energy: -17.023
tors. eta vs tors. theta energy: -40.968
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: 8
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -456.669364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.669364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.445650 (E_RNA)
where:
Base-Base interactions energy: -321.026
where: short stacking energy: -123.016
Base-Backbone interact. energy: 1.851
local terms energy: -138.270700
where:
bonds (distance) C4'-P energy: -26.494
bonds (distance) P-C4' energy: -34.562
flat angles C4'-P-C4' energy: -28.639
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -26.107
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: 8, replica: 2
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -455.731116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.731116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.963549 (E_RNA)
where:
Base-Base interactions energy: -320.205
where: short stacking energy: -123.093
Base-Backbone interact. energy: -0.591
local terms energy: -135.167550
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -35.130
flat angles C4'-P-C4' energy: -28.729
flat angles P-C4'-P energy: -15.398
tors. eta vs tors. theta energy: -30.852
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -440.979584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.979584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.886510 (E_RNA)
where:
Base-Base interactions energy: -316.382
where: short stacking energy: -127.311
Base-Backbone interact. energy: -1.676
local terms energy: -123.828263
where:
bonds (distance) C4'-P energy: -23.739
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -24.194
flat angles P-C4'-P energy: -18.620
tors. eta vs tors. theta energy: -28.239
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -434.732869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.732869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.517729 (E_RNA)
where:
Base-Base interactions energy: -312.881
where: short stacking energy: -118.010
Base-Backbone interact. energy: -0.993
local terms energy: -121.643943
where:
bonds (distance) C4'-P energy: -24.117
bonds (distance) P-C4' energy: -28.166
flat angles C4'-P-C4' energy: -25.805
flat angles P-C4'-P energy: -13.273
tors. eta vs tors. theta energy: -30.284
Dist. restrs. and SS energy: 0.785 (S_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: 301
Temperature: 0.900000
Total energy: -543.996622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.996622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.399691 (E_RNA)
where:
Base-Base interactions energy: -364.923
where: short stacking energy: -155.713
Base-Backbone interact. energy: -0.869
local terms energy: -178.607162
where:
bonds (distance) C4'-P energy: -36.127
bonds (distance) P-C4' energy: -36.569
flat angles C4'-P-C4' energy: -37.886
flat angles P-C4'-P energy: -26.521
tors. eta vs tors. theta energy: -41.504
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: 2, replica: 7
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -532.674510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.674510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.224974 (E_RNA)
where:
Base-Base interactions energy: -370.614
where: short stacking energy: -142.542
Base-Backbone interact. energy: -0.923
local terms energy: -161.687819
where:
bonds (distance) C4'-P energy: -32.626
bonds (distance) P-C4' energy: -35.567
flat angles C4'-P-C4' energy: -31.358
flat angles P-C4'-P energy: -21.087
tors. eta vs tors. theta energy: -41.049
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -520.321900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.321900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.724365 (E_RNA)
where:
Base-Base interactions energy: -366.310
where: short stacking energy: -145.198
Base-Backbone interact. energy: -1.247
local terms energy: -153.167835
where:
bonds (distance) C4'-P energy: -36.453
bonds (distance) P-C4' energy: -27.498
flat angles C4'-P-C4' energy: -30.814
flat angles P-C4'-P energy: -22.482
tors. eta vs tors. theta energy: -35.921
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -514.678775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.678775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.108611 (E_RNA)
where:
Base-Base interactions energy: -346.732
where: short stacking energy: -141.035
Base-Backbone interact. energy: -0.754
local terms energy: -167.622553
where:
bonds (distance) C4'-P energy: -29.985
bonds (distance) P-C4' energy: -33.739
flat angles C4'-P-C4' energy: -31.854
flat angles P-C4'-P energy: -25.232
tors. eta vs tors. theta energy: -46.813
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: 5, replica: 9
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -497.525286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.525286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.138126 (E_RNA)
where:
Base-Base interactions energy: -345.427
where: short stacking energy: -143.372
Base-Backbone interact. energy: -0.333
local terms energy: -152.379047
where:
bonds (distance) C4'-P energy: -31.590
bonds (distance) P-C4' energy: -27.123
flat angles C4'-P-C4' energy: -36.536
flat angles P-C4'-P energy: -18.447
tors. eta vs tors. theta energy: -38.684
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: 6, replica: 1
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -471.247598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.247598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.398703 (E_RNA)
where:
Base-Base interactions energy: -338.584
where: short stacking energy: -134.016
Base-Backbone interact. energy: -1.028
local terms energy: -132.787312
where:
bonds (distance) C4'-P energy: -27.250
bonds (distance) P-C4' energy: -23.435
flat angles C4'-P-C4' energy: -24.985
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -35.737
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -465.678444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.678444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.369542 (E_RNA)
where:
Base-Base interactions energy: -324.748
where: short stacking energy: -133.920
Base-Backbone interact. energy: 0.924
local terms energy: -142.545541
where:
bonds (distance) C4'-P energy: -30.640
bonds (distance) P-C4' energy: -32.107
flat angles C4'-P-C4' energy: -29.270
flat angles P-C4'-P energy: -19.370
tors. eta vs tors. theta energy: -31.160
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: 8, replica: 2
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -443.703754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.703754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.985342 (E_RNA)
where:
Base-Base interactions energy: -306.882
where: short stacking energy: -118.962
Base-Backbone interact. energy: -1.090
local terms energy: -136.013403
where:
bonds (distance) C4'-P energy: -28.964
bonds (distance) P-C4' energy: -28.434
flat angles C4'-P-C4' energy: -25.990
flat angles P-C4'-P energy: -23.074
tors. eta vs tors. theta energy: -29.552
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: 301
Temperature: 1.300000
Total energy: -431.516867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.516867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.837761 (E_RNA)
where:
Base-Base interactions energy: -293.387
where: short stacking energy: -119.690
Base-Backbone interact. energy: 0.397
local terms energy: -138.847865
where:
bonds (distance) C4'-P energy: -27.500
bonds (distance) P-C4' energy: -30.028
flat angles C4'-P-C4' energy: -26.351
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -34.248
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: 10, replica: 4
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -437.142623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.142623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.778611 (E_RNA)
where:
Base-Base interactions energy: -304.307
where: short stacking energy: -123.916
Base-Backbone interact. energy: -1.142
local terms energy: -132.328871
where:
bonds (distance) C4'-P energy: -17.993
bonds (distance) P-C4' energy: -32.392
flat angles C4'-P-C4' energy: -27.215
flat angles P-C4'-P energy: -18.650
tors. eta vs tors. theta energy: -36.078
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: 1, replica: 7
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -549.099039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.099039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.364871 (E_RNA)
where:
Base-Base interactions energy: -378.681
where: short stacking energy: -151.534
Base-Backbone interact. energy: 2.036
local terms energy: -172.719997
where:
bonds (distance) C4'-P energy: -28.313
bonds (distance) P-C4' energy: -35.141
flat angles C4'-P-C4' energy: -38.375
flat angles P-C4'-P energy: -27.608
tors. eta vs tors. theta energy: -43.283
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: 3
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -540.789513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.789513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.003780 (E_RNA)
where:
Base-Base interactions energy: -378.643
where: short stacking energy: -145.235
Base-Backbone interact. energy: 0.302
local terms energy: -162.662821
where:
bonds (distance) C4'-P energy: -28.542
bonds (distance) P-C4' energy: -32.925
flat angles C4'-P-C4' energy: -33.552
flat angles P-C4'-P energy: -19.734
tors. eta vs tors. theta energy: -47.910
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -513.294837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.294837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.804155 (E_RNA)
where:
Base-Base interactions energy: -355.244
where: short stacking energy: -143.902
Base-Backbone interact. energy: -1.005
local terms energy: -157.554999
where:
bonds (distance) C4'-P energy: -28.145
bonds (distance) P-C4' energy: -33.149
flat angles C4'-P-C4' energy: -35.537
flat angles P-C4'-P energy: -22.692
tors. eta vs tors. theta energy: -38.032
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: 4, replica: 10
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -502.100816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.100816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.725993 (E_RNA)
where:
Base-Base interactions energy: -347.016
where: short stacking energy: -142.078
Base-Backbone interact. energy: -0.712
local terms energy: -154.997817
where:
bonds (distance) C4'-P energy: -33.186
bonds (distance) P-C4' energy: -29.800
flat angles C4'-P-C4' energy: -34.785
flat angles P-C4'-P energy: -15.052
tors. eta vs tors. theta energy: -42.174
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: 5, replica: 9
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -502.610102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.610102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.091874 (E_RNA)
where:
Base-Base interactions energy: -355.284
where: short stacking energy: -141.397
Base-Backbone interact. energy: -0.879
local terms energy: -146.928945
where:
bonds (distance) C4'-P energy: -21.907
bonds (distance) P-C4' energy: -30.876
flat angles C4'-P-C4' energy: -35.753
flat angles P-C4'-P energy: -20.808
tors. eta vs tors. theta energy: -37.586
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -481.750324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.750324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.261630 (E_RNA)
where:
Base-Base interactions energy: -342.264
where: short stacking energy: -135.853
Base-Backbone interact. energy: -0.261
local terms energy: -139.736369
where:
bonds (distance) C4'-P energy: -28.089
bonds (distance) P-C4' energy: -24.024
flat angles C4'-P-C4' energy: -35.796
flat angles P-C4'-P energy: -14.868
tors. eta vs tors. theta energy: -36.959
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: 7, replica: 2
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -454.383650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.383650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.704723 (E_RNA)
where:
Base-Base interactions energy: -312.020
where: short stacking energy: -121.805
Base-Backbone interact. energy: -0.800
local terms energy: -141.884420
where:
bonds (distance) C4'-P energy: -29.829
bonds (distance) P-C4' energy: -30.654
flat angles C4'-P-C4' energy: -30.316
flat angles P-C4'-P energy: -22.534
tors. eta vs tors. theta energy: -28.551
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -440.061186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.061186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.397305 (E_RNA)
where:
Base-Base interactions energy: -312.460
where: short stacking energy: -120.103
Base-Backbone interact. energy: -0.154
local terms energy: -127.784008
where:
bonds (distance) C4'-P energy: -24.236
bonds (distance) P-C4' energy: -29.137
flat angles C4'-P-C4' energy: -29.908
flat angles P-C4'-P energy: -18.476
tors. eta vs tors. theta energy: -26.026
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: 4
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -438.398680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.398680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.223345 (E_RNA)
where:
Base-Base interactions energy: -299.860
where: short stacking energy: -112.721
Base-Backbone interact. energy: -0.912
local terms energy: -138.451131
where:
bonds (distance) C4'-P energy: -29.899
bonds (distance) P-C4' energy: -31.731
flat angles C4'-P-C4' energy: -31.841
flat angles P-C4'-P energy: -13.699
tors. eta vs tors. theta energy: -31.281
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -425.843708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.843708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.472907 (E_RNA)
where:
Base-Base interactions energy: -299.852
where: short stacking energy: -116.793
Base-Backbone interact. energy: -0.517
local terms energy: -126.103577
where:
bonds (distance) C4'-P energy: -28.756
bonds (distance) P-C4' energy: -20.119
flat angles C4'-P-C4' energy: -31.544
flat angles P-C4'-P energy: -16.399
tors. eta vs tors. theta energy: -29.286
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: 1, replica: 7
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -543.779437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.779437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.951816 (E_RNA)
where:
Base-Base interactions energy: -386.781
where: short stacking energy: -154.914
Base-Backbone interact. energy: -0.834
local terms energy: -156.337372
where:
bonds (distance) C4'-P energy: -26.555
bonds (distance) P-C4' energy: -35.321
flat angles C4'-P-C4' energy: -29.823
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -39.556
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: 3
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -534.424658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.424658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.886503 (E_RNA)
where:
Base-Base interactions energy: -362.705
where: short stacking energy: -156.124
Base-Backbone interact. energy: -0.073
local terms energy: -172.107617
where:
bonds (distance) C4'-P energy: -30.365
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -40.120
flat angles P-C4'-P energy: -25.585
tors. eta vs tors. theta energy: -45.432
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: 6
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -524.216236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.216236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.434535 (E_RNA)
where:
Base-Base interactions energy: -373.465
where: short stacking energy: -149.401
Base-Backbone interact. energy: -1.050
local terms energy: -149.919392
where:
bonds (distance) C4'-P energy: -33.587
bonds (distance) P-C4' energy: -28.141
flat angles C4'-P-C4' energy: -26.431
flat angles P-C4'-P energy: -19.157
tors. eta vs tors. theta energy: -42.604
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: 9
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -475.927301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.927301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.965058 (E_RNA)
where:
Base-Base interactions energy: -333.512
where: short stacking energy: -127.113
Base-Backbone interact. energy: -0.622
local terms energy: -141.830747
where:
bonds (distance) C4'-P energy: -27.996
bonds (distance) P-C4' energy: -35.444
flat angles C4'-P-C4' energy: -28.086
flat angles P-C4'-P energy: -19.431
tors. eta vs tors. theta energy: -30.873
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -498.507162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.507162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.994596 (E_RNA)
where:
Base-Base interactions energy: -355.361
where: short stacking energy: -146.001
Base-Backbone interact. energy: -0.908
local terms energy: -142.725476
where:
bonds (distance) C4'-P energy: -19.928
bonds (distance) P-C4' energy: -33.204
flat angles C4'-P-C4' energy: -30.231
flat angles P-C4'-P energy: -20.381
tors. eta vs tors. theta energy: -38.980
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: 6, replica: 1
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -486.612227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.612227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.731351 (E_RNA)
where:
Base-Base interactions energy: -349.025
where: short stacking energy: -139.920
Base-Backbone interact. energy: -0.403
local terms energy: -137.303385
where:
bonds (distance) C4'-P energy: -30.713
bonds (distance) P-C4' energy: -26.005
flat angles C4'-P-C4' energy: -31.031
flat angles P-C4'-P energy: -16.851
tors. eta vs tors. theta energy: -32.703
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: 2
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -464.950448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.950448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.107954 (E_RNA)
where:
Base-Base interactions energy: -327.898
where: short stacking energy: -128.136
Base-Backbone interact. energy: -0.182
local terms energy: -137.028210
where:
bonds (distance) C4'-P energy: -24.316
bonds (distance) P-C4' energy: -26.939
flat angles C4'-P-C4' energy: -35.447
flat angles P-C4'-P energy: -20.402
tors. eta vs tors. theta energy: -29.924
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: 8, replica: 4
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -466.145464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.145464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.695449 (E_RNA)
where:
Base-Base interactions energy: -317.074
where: short stacking energy: -130.167
Base-Backbone interact. energy: -1.027
local terms energy: -148.595243
where:
bonds (distance) C4'-P energy: -28.316
bonds (distance) P-C4' energy: -29.898
flat angles C4'-P-C4' energy: -29.587
flat angles P-C4'-P energy: -20.853
tors. eta vs tors. theta energy: -39.942
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: 9, replica: 8
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -431.226576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.226576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.763826 (E_RNA)
where:
Base-Base interactions energy: -294.732
where: short stacking energy: -115.840
Base-Backbone interact. energy: -0.523
local terms energy: -136.508985
where:
bonds (distance) C4'-P energy: -25.598
bonds (distance) P-C4' energy: -31.552
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -16.495
tors. eta vs tors. theta energy: -31.469
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -406.511869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.511869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.320019 (E_RNA)
where:
Base-Base interactions energy: -286.292
where: short stacking energy: -100.123
Base-Backbone interact. energy: -1.006
local terms energy: -120.022350
where:
bonds (distance) C4'-P energy: -27.696
bonds (distance) P-C4' energy: -27.870
flat angles C4'-P-C4' energy: -35.534
flat angles P-C4'-P energy: -14.601
tors. eta vs tors. theta energy: -14.322
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: 1, replica: 7
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -538.449268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.449268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.196728 (E_RNA)
where:
Base-Base interactions energy: -368.820
where: short stacking energy: -146.835
Base-Backbone interact. energy: -1.089
local terms energy: -169.288158
where:
bonds (distance) C4'-P energy: -31.686
bonds (distance) P-C4' energy: -33.079
flat angles C4'-P-C4' energy: -35.854
flat angles P-C4'-P energy: -25.018
tors. eta vs tors. theta energy: -43.651
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: 2, replica: 3
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -520.008402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.008402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.469617 (E_RNA)
where:
Base-Base interactions energy: -359.201
where: short stacking energy: -153.185
Base-Backbone interact. energy: -0.378
local terms energy: -160.890807
where:
bonds (distance) C4'-P energy: -27.611
bonds (distance) P-C4' energy: -31.057
flat angles C4'-P-C4' energy: -37.145
flat angles P-C4'-P energy: -23.488
tors. eta vs tors. theta energy: -41.589
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -499.751068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.751068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.910148 (E_RNA)
where:
Base-Base interactions energy: -354.461
where: short stacking energy: -153.541
Base-Backbone interact. energy: 0.693
local terms energy: -146.142945
where:
bonds (distance) C4'-P energy: -30.738
bonds (distance) P-C4' energy: -35.318
flat angles C4'-P-C4' energy: -33.888
flat angles P-C4'-P energy: -8.228
tors. eta vs tors. theta energy: -37.972
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: 6
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -510.193027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.193027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.531684 (E_RNA)
where:
Base-Base interactions energy: -352.266
where: short stacking energy: -147.692
Base-Backbone interact. energy: -0.100
local terms energy: -158.165776
where:
bonds (distance) C4'-P energy: -37.402
bonds (distance) P-C4' energy: -29.573
flat angles C4'-P-C4' energy: -34.780
flat angles P-C4'-P energy: -17.561
tors. eta vs tors. theta energy: -38.850
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -494.013622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.013622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.422393 (E_RNA)
where:
Base-Base interactions energy: -339.667
where: short stacking energy: -136.615
Base-Backbone interact. energy: -0.607
local terms energy: -154.148304
where:
bonds (distance) C4'-P energy: -32.227
bonds (distance) P-C4' energy: -21.620
flat angles C4'-P-C4' energy: -38.931
flat angles P-C4'-P energy: -22.196
tors. eta vs tors. theta energy: -39.174
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -474.228505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.228505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.689442 (E_RNA)
where:
Base-Base interactions energy: -331.208
where: short stacking energy: -137.376
Base-Backbone interact. energy: -0.321
local terms energy: -143.160984
where:
bonds (distance) C4'-P energy: -23.895
bonds (distance) P-C4' energy: -26.744
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -21.205
tors. eta vs tors. theta energy: -39.698
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: 4
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -479.936327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.936327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.117633 (E_RNA)
where:
Base-Base interactions energy: -333.593
where: short stacking energy: -132.379
Base-Backbone interact. energy: -0.633
local terms energy: -145.891793
where:
bonds (distance) C4'-P energy: -26.846
bonds (distance) P-C4' energy: -36.542
flat angles C4'-P-C4' energy: -29.024
flat angles P-C4'-P energy: -17.973
tors. eta vs tors. theta energy: -35.505
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: 2
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -453.068711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.068711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.297366 (E_RNA)
where:
Base-Base interactions energy: -321.797
where: short stacking energy: -113.955
Base-Backbone interact. energy: 0.528
local terms energy: -132.027801
where:
bonds (distance) C4'-P energy: -29.109
bonds (distance) P-C4' energy: -17.089
flat angles C4'-P-C4' energy: -28.264
flat angles P-C4'-P energy: -24.861
tors. eta vs tors. theta energy: -32.704
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: 8
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -424.033070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.033070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.742712 (E_RNA)
where:
Base-Base interactions energy: -308.544
where: short stacking energy: -121.208
Base-Backbone interact. energy: 0.084
local terms energy: -116.282386
where:
bonds (distance) C4'-P energy: -16.986
bonds (distance) P-C4' energy: -18.619
flat angles C4'-P-C4' energy: -30.342
flat angles P-C4'-P energy: -20.106
tors. eta vs tors. theta energy: -30.229
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -423.457274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.457274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.587005 (E_RNA)
where:
Base-Base interactions energy: -286.611
where: short stacking energy: -104.193
Base-Backbone interact. energy: -0.415
local terms energy: -136.560263
where:
bonds (distance) C4'-P energy: -27.087
bonds (distance) P-C4' energy: -35.009
flat angles C4'-P-C4' energy: -24.305
flat angles P-C4'-P energy: -19.084
tors. eta vs tors. theta energy: -31.076
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -522.358300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.358300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.562882 (E_RNA)
where:
Base-Base interactions energy: -357.091
where: short stacking energy: -154.548
Base-Backbone interact. energy: -2.166
local terms energy: -163.305678
where:
bonds (distance) C4'-P energy: -30.831
bonds (distance) P-C4' energy: -34.631
flat angles C4'-P-C4' energy: -40.476
flat angles P-C4'-P energy: -14.245
tors. eta vs tors. theta energy: -43.123
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: 9
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -515.476246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.476246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.786672 (E_RNA)
where:
Base-Base interactions energy: -348.285
where: short stacking energy: -138.958
Base-Backbone interact. energy: -0.920
local terms energy: -166.582042
where:
bonds (distance) C4'-P energy: -33.263
bonds (distance) P-C4' energy: -35.847
flat angles C4'-P-C4' energy: -36.800
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -36.865
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -522.046893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.046893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.729315 (E_RNA)
where:
Base-Base interactions energy: -354.374
where: short stacking energy: -143.791
Base-Backbone interact. energy: 0.053
local terms energy: -168.408817
where:
bonds (distance) C4'-P energy: -26.807
bonds (distance) P-C4' energy: -35.059
flat angles C4'-P-C4' energy: -38.386
flat angles P-C4'-P energy: -22.077
tors. eta vs tors. theta energy: -46.079
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: 4, replica: 10
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -504.872188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.872188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.519935 (E_RNA)
where:
Base-Base interactions energy: -333.710
where: short stacking energy: -149.360
Base-Backbone interact. energy: -1.363
local terms energy: -170.446661
where:
bonds (distance) C4'-P energy: -28.229
bonds (distance) P-C4' energy: -31.856
flat angles C4'-P-C4' energy: -37.837
flat angles P-C4'-P energy: -24.868
tors. eta vs tors. theta energy: -47.656
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: 5, replica: 6
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -483.481248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.481248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.908395 (E_RNA)
where:
Base-Base interactions energy: -334.585
where: short stacking energy: -132.839
Base-Backbone interact. energy: -0.221
local terms energy: -149.102443
where:
bonds (distance) C4'-P energy: -27.900
bonds (distance) P-C4' energy: -33.568
flat angles C4'-P-C4' energy: -36.745
flat angles P-C4'-P energy: -18.888
tors. eta vs tors. theta energy: -32.002
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -487.008639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.008639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.559117 (E_RNA)
where:
Base-Base interactions energy: -342.875
where: short stacking energy: -140.578
Base-Backbone interact. energy: -0.893
local terms energy: -143.790527
where:
bonds (distance) C4'-P energy: -23.497
bonds (distance) P-C4' energy: -33.753
flat angles C4'-P-C4' energy: -34.154
flat angles P-C4'-P energy: -17.447
tors. eta vs tors. theta energy: -34.939
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: 1
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -468.302817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.302817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.147409 (E_RNA)
where:
Base-Base interactions energy: -328.018
where: short stacking energy: -132.433
Base-Backbone interact. energy: 0.059
local terms energy: -141.188387
where:
bonds (distance) C4'-P energy: -31.827
bonds (distance) P-C4' energy: -20.747
flat angles C4'-P-C4' energy: -28.541
flat angles P-C4'-P energy: -21.475
tors. eta vs tors. theta energy: -38.599
Dist. restrs. and SS energy: 0.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -444.320143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.320143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.865767 (E_RNA)
where:
Base-Base interactions energy: -312.321
where: short stacking energy: -115.290
Base-Backbone interact. energy: -0.724
local terms energy: -131.820653
where:
bonds (distance) C4'-P energy: -27.448
bonds (distance) P-C4' energy: -26.152
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -18.911
tors. eta vs tors. theta energy: -29.818
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: 2
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -455.564155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.564155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.058457 (E_RNA)
where:
Base-Base interactions energy: -309.658
where: short stacking energy: -124.853
Base-Backbone interact. energy: -0.414
local terms energy: -145.985605
where:
bonds (distance) C4'-P energy: -25.821
bonds (distance) P-C4' energy: -28.055
flat angles C4'-P-C4' energy: -29.811
flat angles P-C4'-P energy: -20.187
tors. eta vs tors. theta energy: -42.111
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -415.766007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.766007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.423336 (E_RNA)
where:
Base-Base interactions energy: -287.775
where: short stacking energy: -116.372
Base-Backbone interact. energy: -0.155
local terms energy: -128.492846
where:
bonds (distance) C4'-P energy: -22.322
bonds (distance) P-C4' energy: -32.096
flat angles C4'-P-C4' energy: -25.641
flat angles P-C4'-P energy: -17.431
tors. eta vs tors. theta energy: -31.003
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -540.890510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.890510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.131907 (E_RNA)
where:
Base-Base interactions energy: -368.391
where: short stacking energy: -157.805
Base-Backbone interact. energy: -0.658
local terms energy: -172.082557
where:
bonds (distance) C4'-P energy: -35.264
bonds (distance) P-C4' energy: -33.041
flat angles C4'-P-C4' energy: -34.523
flat angles P-C4'-P energy: -29.429
tors. eta vs tors. theta energy: -39.827
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: 9
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -520.993926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.993926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.463927 (E_RNA)
where:
Base-Base interactions energy: -365.094
where: short stacking energy: -146.937
Base-Backbone interact. energy: -0.316
local terms energy: -156.054243
where:
bonds (distance) C4'-P energy: -27.803
bonds (distance) P-C4' energy: -31.147
flat angles C4'-P-C4' energy: -35.431
flat angles P-C4'-P energy: -25.004
tors. eta vs tors. theta energy: -36.670
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: 3, replica: 10
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -518.089386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.089386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.916983 (E_RNA)
where:
Base-Base interactions energy: -354.364
where: short stacking energy: -137.274
Base-Backbone interact. energy: -0.836
local terms energy: -163.717339
where:
bonds (distance) C4'-P energy: -32.059
bonds (distance) P-C4' energy: -33.809
flat angles C4'-P-C4' energy: -35.891
flat angles P-C4'-P energy: -19.374
tors. eta vs tors. theta energy: -42.585
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -516.360028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.360028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.240395 (E_RNA)
where:
Base-Base interactions energy: -361.931
where: short stacking energy: -149.929
Base-Backbone interact. energy: 1.091
local terms energy: -156.400407
where:
bonds (distance) C4'-P energy: -28.073
bonds (distance) P-C4' energy: -31.481
flat angles C4'-P-C4' energy: -37.653
flat angles P-C4'-P energy: -15.877
tors. eta vs tors. theta energy: -43.317
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: 5, replica: 4
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -501.126087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.126087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.888667 (E_RNA)
where:
Base-Base interactions energy: -353.017
where: short stacking energy: -148.304
Base-Backbone interact. energy: -0.828
local terms energy: -148.043261
where:
bonds (distance) C4'-P energy: -29.806
bonds (distance) P-C4' energy: -31.777
flat angles C4'-P-C4' energy: -31.536
flat angles P-C4'-P energy: -15.795
tors. eta vs tors. theta energy: -39.130
Dist. restrs. and SS energy: 0.763 (S_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: 306
Temperature: 1.150000
Total energy: -460.254842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.254842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.701010 (E_RNA)
where:
Base-Base interactions energy: -312.582
where: short stacking energy: -125.085
Base-Backbone interact. energy: -0.520
local terms energy: -148.599485
where:
bonds (distance) C4'-P energy: -25.287
bonds (distance) P-C4' energy: -32.173
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -23.294
tors. eta vs tors. theta energy: -36.354
Dist. restrs. and SS energy: 1.446 (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: 8
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -438.667583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.667583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.994293 (E_RNA)
where:
Base-Base interactions energy: -305.147
where: short stacking energy: -119.963
Base-Backbone interact. energy: -0.178
local terms energy: -133.669576
where:
bonds (distance) C4'-P energy: -21.193
bonds (distance) P-C4' energy: -36.470
flat angles C4'-P-C4' energy: -28.037
flat angles P-C4'-P energy: -18.747
tors. eta vs tors. theta energy: -29.223
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -470.944209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.944209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.232051 (E_RNA)
where:
Base-Base interactions energy: -335.817
where: short stacking energy: -131.617
Base-Backbone interact. energy: 0.767
local terms energy: -136.182120
where:
bonds (distance) C4'-P energy: -25.109
bonds (distance) P-C4' energy: -27.191
flat angles C4'-P-C4' energy: -31.279
flat angles P-C4'-P energy: -17.691
tors. eta vs tors. theta energy: -34.912
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: 9, replica: 5
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -468.274930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.274930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.306638 (E_RNA)
where:
Base-Base interactions energy: -340.503
where: short stacking energy: -123.065
Base-Backbone interact. energy: -1.630
local terms energy: -127.173554
where:
bonds (distance) C4'-P energy: -29.053
bonds (distance) P-C4' energy: -26.464
flat angles C4'-P-C4' energy: -29.611
flat angles P-C4'-P energy: -15.999
tors. eta vs tors. theta energy: -26.047
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -413.666176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.666176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.995891 (E_RNA)
where:
Base-Base interactions energy: -299.683
where: short stacking energy: -111.063
Base-Backbone interact. energy: -0.212
local terms energy: -114.100921
where:
bonds (distance) C4'-P energy: -23.838
bonds (distance) P-C4' energy: -26.740
flat angles C4'-P-C4' energy: -28.971
flat angles P-C4'-P energy: -8.940
tors. eta vs tors. theta energy: -25.612
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: 7
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -537.624730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.624730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.974750 (E_RNA)
where:
Base-Base interactions energy: -364.271
where: short stacking energy: -153.118
Base-Backbone interact. energy: -1.175
local terms energy: -172.528041
where:
bonds (distance) C4'-P energy: -29.876
bonds (distance) P-C4' energy: -32.199
flat angles C4'-P-C4' energy: -40.230
flat angles P-C4'-P energy: -25.400
tors. eta vs tors. theta energy: -44.824
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -541.741628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.741628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.913621 (E_RNA)
where:
Base-Base interactions energy: -367.502
where: short stacking energy: -154.255
Base-Backbone interact. energy: -1.064
local terms energy: -173.347966
where:
bonds (distance) C4'-P energy: -30.755
bonds (distance) P-C4' energy: -31.981
flat angles C4'-P-C4' energy: -40.129
flat angles P-C4'-P energy: -22.039
tors. eta vs tors. theta energy: -48.444
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -524.974249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.974249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.080228 (E_RNA)
where:
Base-Base interactions energy: -364.945
where: short stacking energy: -151.719
Base-Backbone interact. energy: -1.816
local terms energy: -158.319452
where:
bonds (distance) C4'-P energy: -34.722
bonds (distance) P-C4' energy: -22.452
flat angles C4'-P-C4' energy: -33.934
flat angles P-C4'-P energy: -27.468
tors. eta vs tors. theta energy: -39.743
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: 4
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -505.789009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.789009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.053125 (E_RNA)
where:
Base-Base interactions energy: -354.640
where: short stacking energy: -144.971
Base-Backbone interact. energy: -1.946
local terms energy: -149.467123
where:
bonds (distance) C4'-P energy: -29.277
bonds (distance) P-C4' energy: -34.063
flat angles C4'-P-C4' energy: -28.353
flat angles P-C4'-P energy: -16.376
tors. eta vs tors. theta energy: -41.399
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: 5, replica: 3
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -506.598752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.598752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.731838 (E_RNA)
where:
Base-Base interactions energy: -362.227
where: short stacking energy: -145.552
Base-Backbone interact. energy: -0.488
local terms energy: -144.016542
where:
bonds (distance) C4'-P energy: -32.316
bonds (distance) P-C4' energy: -23.278
flat angles C4'-P-C4' energy: -29.134
flat angles P-C4'-P energy: -17.139
tors. eta vs tors. theta energy: -42.150
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: 8
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -454.208371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.208371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.527385 (E_RNA)
where:
Base-Base interactions energy: -313.587
where: short stacking energy: -120.919
Base-Backbone interact. energy: -0.163
local terms energy: -140.777191
where:
bonds (distance) C4'-P energy: -31.739
bonds (distance) P-C4' energy: -29.869
flat angles C4'-P-C4' energy: -27.372
flat angles P-C4'-P energy: -18.436
tors. eta vs tors. theta energy: -33.361
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: 6
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -451.972307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.972307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.101468 (E_RNA)
where:
Base-Base interactions energy: -312.431
where: short stacking energy: -110.490
Base-Backbone interact. energy: 3.031
local terms energy: -142.702100
where:
bonds (distance) C4'-P energy: -27.964
bonds (distance) P-C4' energy: -33.762
flat angles C4'-P-C4' energy: -34.398
flat angles P-C4'-P energy: -14.684
tors. eta vs tors. theta energy: -31.894
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: 8, replica: 1
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -436.323867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.323867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.635107 (E_RNA)
where:
Base-Base interactions energy: -308.224
where: short stacking energy: -119.291
Base-Backbone interact. energy: -0.857
local terms energy: -127.554130
where:
bonds (distance) C4'-P energy: -29.753
bonds (distance) P-C4' energy: -31.971
flat angles C4'-P-C4' energy: -28.718
flat angles P-C4'-P energy: -13.223
tors. eta vs tors. theta energy: -23.889
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: 307
Temperature: 1.300000
Total energy: -450.407013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.407013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.271283 (E_RNA)
where:
Base-Base interactions energy: -319.917
where: short stacking energy: -132.959
Base-Backbone interact. energy: 0.530
local terms energy: -131.884543
where:
bonds (distance) C4'-P energy: -27.300
bonds (distance) P-C4' energy: -25.057
flat angles C4'-P-C4' energy: -27.070
flat angles P-C4'-P energy: -24.499
tors. eta vs tors. theta energy: -27.958
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -424.358813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.358813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.578881 (E_RNA)
where:
Base-Base interactions energy: -290.028
where: short stacking energy: -110.826
Base-Backbone interact. energy: 0.584
local terms energy: -135.135166
where:
bonds (distance) C4'-P energy: -32.956
bonds (distance) P-C4' energy: -26.087
flat angles C4'-P-C4' energy: -28.994
flat angles P-C4'-P energy: -17.858
tors. eta vs tors. theta energy: -29.240
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: 10
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -559.488700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.488700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.745301 (E_RNA)
where:
Base-Base interactions energy: -373.188
where: short stacking energy: -158.443
Base-Backbone interact. energy: -1.544
local terms energy: -185.012759
where:
bonds (distance) C4'-P energy: -34.834
bonds (distance) P-C4' energy: -35.049
flat angles C4'-P-C4' energy: -37.662
flat angles P-C4'-P energy: -28.738
tors. eta vs tors. theta energy: -48.730
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -536.225689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.225689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.528763 (E_RNA)
where:
Base-Base interactions energy: -369.599
where: short stacking energy: -151.214
Base-Backbone interact. energy: 0.570
local terms energy: -167.499839
where:
bonds (distance) C4'-P energy: -28.143
bonds (distance) P-C4' energy: -40.807
flat angles C4'-P-C4' energy: -33.046
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -43.119
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: 9
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -520.949112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.949112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.246747 (E_RNA)
where:
Base-Base interactions energy: -356.231
where: short stacking energy: -143.607
Base-Backbone interact. energy: -0.962
local terms energy: -164.054136
where:
bonds (distance) C4'-P energy: -28.263
bonds (distance) P-C4' energy: -31.040
flat angles C4'-P-C4' energy: -37.656
flat angles P-C4'-P energy: -27.621
tors. eta vs tors. theta energy: -39.475
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -510.617608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.617608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.149145 (E_RNA)
where:
Base-Base interactions energy: -349.928
where: short stacking energy: -143.170
Base-Backbone interact. energy: -1.422
local terms energy: -159.798422
where:
bonds (distance) C4'-P energy: -33.420
bonds (distance) P-C4' energy: -30.504
flat angles C4'-P-C4' energy: -36.270
flat angles P-C4'-P energy: -20.417
tors. eta vs tors. theta energy: -39.188
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: 5, replica: 8
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -463.597868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.597868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.244533 (E_RNA)
where:
Base-Base interactions energy: -329.620
where: short stacking energy: -137.080
Base-Backbone interact. energy: 0.558
local terms energy: -135.182238
where:
bonds (distance) C4'-P energy: -29.683
bonds (distance) P-C4' energy: -24.269
flat angles C4'-P-C4' energy: -27.249
flat angles P-C4'-P energy: -17.678
tors. eta vs tors. theta energy: -36.304
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: 6, replica: 3
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -469.372480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.372480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.904006 (E_RNA)
where:
Base-Base interactions energy: -344.863
where: short stacking energy: -127.742
Base-Backbone interact. energy: 5.748
local terms energy: -130.788402
where:
bonds (distance) C4'-P energy: -21.289
bonds (distance) P-C4' energy: -33.175
flat angles C4'-P-C4' energy: -31.411
flat angles P-C4'-P energy: -13.514
tors. eta vs tors. theta energy: -31.399
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: 7, replica: 6
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -463.081644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.081644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.449002 (E_RNA)
where:
Base-Base interactions energy: -307.598
where: short stacking energy: -119.105
Base-Backbone interact. energy: -0.558
local terms energy: -155.293192
where:
bonds (distance) C4'-P energy: -32.523
bonds (distance) P-C4' energy: -33.154
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: -23.640
tors. eta vs tors. theta energy: -34.551
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: 8, replica: 1
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -442.140436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.140436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.543629 (E_RNA)
where:
Base-Base interactions energy: -311.695
where: short stacking energy: -126.066
Base-Backbone interact. energy: -0.215
local terms energy: -131.633543
where:
bonds (distance) C4'-P energy: -27.765
bonds (distance) P-C4' energy: -32.245
flat angles C4'-P-C4' energy: -24.244
flat angles P-C4'-P energy: -15.715
tors. eta vs tors. theta energy: -31.664
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: 9, replica: 2
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -428.367779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.367779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.696000 (E_RNA)
where:
Base-Base interactions energy: -308.685
where: short stacking energy: -118.084
Base-Backbone interact. energy: -1.899
local terms energy: -118.111810
where:
bonds (distance) C4'-P energy: -17.683
bonds (distance) P-C4' energy: -32.109
flat angles C4'-P-C4' energy: -28.894
flat angles P-C4'-P energy: -12.721
tors. eta vs tors. theta energy: -26.705
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -447.883266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.883266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.132469 (E_RNA)
where:
Base-Base interactions energy: -324.061
where: short stacking energy: -115.265
Base-Backbone interact. energy: 0.347
local terms energy: -124.418216
where:
bonds (distance) C4'-P energy: -24.270
bonds (distance) P-C4' energy: -26.713
flat angles C4'-P-C4' energy: -31.288
flat angles P-C4'-P energy: -15.233
tors. eta vs tors. theta energy: -26.913
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: 1, replica: 10
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -535.932434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.932434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.406124 (E_RNA)
where:
Base-Base interactions energy: -365.904
where: short stacking energy: -149.491
Base-Backbone interact. energy: -0.686
local terms energy: -169.816133
where:
bonds (distance) C4'-P energy: -30.158
bonds (distance) P-C4' energy: -40.641
flat angles C4'-P-C4' energy: -29.955
flat angles P-C4'-P energy: -25.650
tors. eta vs tors. theta energy: -43.412
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: 9
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -538.732496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.732496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.902391 (E_RNA)
where:
Base-Base interactions energy: -357.988
where: short stacking energy: -152.612
Base-Backbone interact. energy: -0.258
local terms energy: -180.656152
where:
bonds (distance) C4'-P energy: -35.397
bonds (distance) P-C4' energy: -39.292
flat angles C4'-P-C4' energy: -37.942
flat angles P-C4'-P energy: -26.841
tors. eta vs tors. theta energy: -41.183
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -517.633201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.633201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.111555 (E_RNA)
where:
Base-Base interactions energy: -349.344
where: short stacking energy: -150.894
Base-Backbone interact. energy: -1.127
local terms energy: -167.641062
where:
bonds (distance) C4'-P energy: -34.000
bonds (distance) P-C4' energy: -34.215
flat angles C4'-P-C4' energy: -35.680
flat angles P-C4'-P energy: -23.145
tors. eta vs tors. theta energy: -40.601
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -480.606147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.606147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.742055 (E_RNA)
where:
Base-Base interactions energy: -330.346
where: short stacking energy: -135.466
Base-Backbone interact. energy: -0.253
local terms energy: -150.143353
where:
bonds (distance) C4'-P energy: -33.398
bonds (distance) P-C4' energy: -29.035
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -19.897
tors. eta vs tors. theta energy: -35.396
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -498.921584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.921584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.758246 (E_RNA)
where:
Base-Base interactions energy: -345.953
where: short stacking energy: -146.597
Base-Backbone interact. energy: -0.470
local terms energy: -153.335138
where:
bonds (distance) C4'-P energy: -30.150
bonds (distance) P-C4' energy: -32.369
flat angles C4'-P-C4' energy: -32.942
flat angles P-C4'-P energy: -17.250
tors. eta vs tors. theta energy: -40.623
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: 6, replica: 6
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -503.663218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.663218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.965492 (E_RNA)
where:
Base-Base interactions energy: -349.648
where: short stacking energy: -133.830
Base-Backbone interact. energy: -1.996
local terms energy: -152.321811
where:
bonds (distance) C4'-P energy: -28.677
bonds (distance) P-C4' energy: -23.908
flat angles C4'-P-C4' energy: -36.988
flat angles P-C4'-P energy: -20.306
tors. eta vs tors. theta energy: -42.442
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -458.450339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.450339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.563412 (E_RNA)
where:
Base-Base interactions energy: -312.265
where: short stacking energy: -116.868
Base-Backbone interact. energy: -0.491
local terms energy: -146.807334
where:
bonds (distance) C4'-P energy: -27.353
bonds (distance) P-C4' energy: -35.517
flat angles C4'-P-C4' energy: -32.220
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -27.751
Dist. restrs. and SS energy: 1.113 (S_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: 309
Temperature: 1.250000
Total energy: -439.141154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.141154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.958862 (E_RNA)
where:
Base-Base interactions energy: -305.018
where: short stacking energy: -110.008
Base-Backbone interact. energy: -1.709
local terms energy: -133.232217
where:
bonds (distance) C4'-P energy: -30.138
bonds (distance) P-C4' energy: -29.233
flat angles C4'-P-C4' energy: -26.600
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -27.606
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -466.327365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.327365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.885263 (E_RNA)
where:
Base-Base interactions energy: -332.377
where: short stacking energy: -125.999
Base-Backbone interact. energy: -0.710
local terms energy: -133.797777
where:
bonds (distance) C4'-P energy: -27.815
bonds (distance) P-C4' energy: -33.605
flat angles C4'-P-C4' energy: -18.918
flat angles P-C4'-P energy: -13.445
tors. eta vs tors. theta energy: -40.015
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: 10, replica: 5
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -447.311913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.311913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.224716 (E_RNA)
where:
Base-Base interactions energy: -315.979
where: short stacking energy: -107.828
Base-Backbone interact. energy: -1.178
local terms energy: -131.068336
where:
bonds (distance) C4'-P energy: -30.871
bonds (distance) P-C4' energy: -32.857
flat angles C4'-P-C4' energy: -28.797
flat angles P-C4'-P energy: -9.698
tors. eta vs tors. theta energy: -28.846
Dist. restrs. and SS energy: 0.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -535.884656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.884656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.110924 (E_RNA)
where:
Base-Base interactions energy: -366.337
where: short stacking energy: -157.453
Base-Backbone interact. energy: -0.728
local terms energy: -169.045850
where:
bonds (distance) C4'-P energy: -35.810
bonds (distance) P-C4' energy: -35.061
flat angles C4'-P-C4' energy: -36.097
flat angles P-C4'-P energy: -20.049
tors. eta vs tors. theta energy: -42.028
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: 2, replica: 10
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -536.676270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.676270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.502048 (E_RNA)
where:
Base-Base interactions energy: -364.384
where: short stacking energy: -154.908
Base-Backbone interact. energy: -2.278
local terms energy: -170.839868
where:
bonds (distance) C4'-P energy: -29.655
bonds (distance) P-C4' energy: -32.529
flat angles C4'-P-C4' energy: -37.749
flat angles P-C4'-P energy: -29.316
tors. eta vs tors. theta energy: -41.591
Dist. restrs. and SS energy: 0.826 (S_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: 310
Temperature: 1.000000
Total energy: -514.120547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.120547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.311983 (E_RNA)
where:
Base-Base interactions energy: -358.968
where: short stacking energy: -141.826
Base-Backbone interact. energy: 0.157
local terms energy: -155.501641
where:
bonds (distance) C4'-P energy: -27.856
bonds (distance) P-C4' energy: -35.456
flat angles C4'-P-C4' energy: -34.207
flat angles P-C4'-P energy: -21.143
tors. eta vs tors. theta energy: -36.840
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -484.974614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.974614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.473639 (E_RNA)
where:
Base-Base interactions energy: -330.567
where: short stacking energy: -130.301
Base-Backbone interact. energy: -0.673
local terms energy: -154.233479
where:
bonds (distance) C4'-P energy: -29.656
bonds (distance) P-C4' energy: -32.654
flat angles C4'-P-C4' energy: -36.704
flat angles P-C4'-P energy: -22.911
tors. eta vs tors. theta energy: -32.309
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: 5, replica: 6
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -501.062328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.062328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.588252 (E_RNA)
where:
Base-Base interactions energy: -347.177
where: short stacking energy: -148.156
Base-Backbone interact. energy: 0.922
local terms energy: -155.333022
where:
bonds (distance) C4'-P energy: -31.810
bonds (distance) P-C4' energy: -30.789
flat angles C4'-P-C4' energy: -32.342
flat angles P-C4'-P energy: -22.301
tors. eta vs tors. theta energy: -38.090
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: 6, replica: 4
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -494.852497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.852497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.192657 (E_RNA)
where:
Base-Base interactions energy: -344.298
where: short stacking energy: -137.069
Base-Backbone interact. energy: -0.613
local terms energy: -150.281956
where:
bonds (distance) C4'-P energy: -31.221
bonds (distance) P-C4' energy: -32.386
flat angles C4'-P-C4' energy: -34.233
flat angles P-C4'-P energy: -13.763
tors. eta vs tors. theta energy: -38.679
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: 2
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -464.153583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.153583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.468602 (E_RNA)
where:
Base-Base interactions energy: -328.510
where: short stacking energy: -124.144
Base-Backbone interact. energy: 2.787
local terms energy: -138.746038
where:
bonds (distance) C4'-P energy: -24.678
bonds (distance) P-C4' energy: -35.610
flat angles C4'-P-C4' energy: -29.157
flat angles P-C4'-P energy: -19.441
tors. eta vs tors. theta energy: -29.860
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -446.082997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.082997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.651684 (E_RNA)
where:
Base-Base interactions energy: -315.366
where: short stacking energy: -118.661
Base-Backbone interact. energy: 0.649
local terms energy: -131.934252
where:
bonds (distance) C4'-P energy: -20.122
bonds (distance) P-C4' energy: -25.520
flat angles C4'-P-C4' energy: -31.196
flat angles P-C4'-P energy: -20.549
tors. eta vs tors. theta energy: -34.548
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: 9, replica: 5
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -421.950663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.950663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.661893 (E_RNA)
where:
Base-Base interactions energy: -299.358
where: short stacking energy: -113.196
Base-Backbone interact. energy: 4.866
local terms energy: -129.170197
where:
bonds (distance) C4'-P energy: -27.357
bonds (distance) P-C4' energy: -31.630
flat angles C4'-P-C4' energy: -19.392
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -29.152
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -440.956648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.956648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.829023 (E_RNA)
where:
Base-Base interactions energy: -307.098
where: short stacking energy: -123.317
Base-Backbone interact. energy: 2.954
local terms energy: -137.684380
where:
bonds (distance) C4'-P energy: -26.106
bonds (distance) P-C4' energy: -26.715
flat angles C4'-P-C4' energy: -34.678
flat angles P-C4'-P energy: -16.798
tors. eta vs tors. theta energy: -33.388
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -538.206501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.206501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.740233 (E_RNA)
where:
Base-Base interactions energy: -374.952
where: short stacking energy: -151.254
Base-Backbone interact. energy: -2.572
local terms energy: -161.216285
where:
bonds (distance) C4'-P energy: -33.023
bonds (distance) P-C4' energy: -29.156
flat angles C4'-P-C4' energy: -35.737
flat angles P-C4'-P energy: -19.515
tors. eta vs tors. theta energy: -43.785
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: 2, replica: 10
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -535.921045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.921045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.504813 (E_RNA)
where:
Base-Base interactions energy: -371.647
where: short stacking energy: -145.612
Base-Backbone interact. energy: -0.774
local terms energy: -164.084434
where:
bonds (distance) C4'-P energy: -28.759
bonds (distance) P-C4' energy: -39.326
flat angles C4'-P-C4' energy: -32.468
flat angles P-C4'-P energy: -18.149
tors. eta vs tors. theta energy: -45.382
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: 3, replica: 7
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -535.034634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.034634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.699085 (E_RNA)
where:
Base-Base interactions energy: -368.349
where: short stacking energy: -156.194
Base-Backbone interact. energy: -0.079
local terms energy: -167.270607
where:
bonds (distance) C4'-P energy: -25.806
bonds (distance) P-C4' energy: -36.314
flat angles C4'-P-C4' energy: -37.002
flat angles P-C4'-P energy: -25.225
tors. eta vs tors. theta energy: -42.924
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: 4, replica: 6
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -522.798509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.798509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.397068 (E_RNA)
where:
Base-Base interactions energy: -358.209
where: short stacking energy: -141.544
Base-Backbone interact. energy: -1.277
local terms energy: -163.911034
where:
bonds (distance) C4'-P energy: -31.180
bonds (distance) P-C4' energy: -35.050
flat angles C4'-P-C4' energy: -38.670
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -39.583
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: 5, replica: 8
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -495.051388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.051388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.969635 (E_RNA)
where:
Base-Base interactions energy: -343.526
where: short stacking energy: -147.086
Base-Backbone interact. energy: -1.296
local terms energy: -151.147511
where:
bonds (distance) C4'-P energy: -32.721
bonds (distance) P-C4' energy: -24.522
flat angles C4'-P-C4' energy: -33.945
flat angles P-C4'-P energy: -18.299
tors. eta vs tors. theta energy: -41.660
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: 6, replica: 4
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -492.493032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.493032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.065156 (E_RNA)
where:
Base-Base interactions energy: -334.854
where: short stacking energy: -138.028
Base-Backbone interact. energy: -0.664
local terms energy: -157.547272
where:
bonds (distance) C4'-P energy: -31.736
bonds (distance) P-C4' energy: -30.453
flat angles C4'-P-C4' energy: -34.093
flat angles P-C4'-P energy: -24.413
tors. eta vs tors. theta energy: -36.852
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: 7, replica: 2
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -442.713240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.713240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.591542 (E_RNA)
where:
Base-Base interactions energy: -333.360
where: short stacking energy: -140.068
Base-Backbone interact. energy: -1.231
local terms energy: -109.001356
where:
bonds (distance) C4'-P energy: -20.854
bonds (distance) P-C4' energy: -13.618
flat angles C4'-P-C4' energy: -28.247
flat angles P-C4'-P energy: -15.113
tors. eta vs tors. theta energy: -31.169
Dist. restrs. and SS energy: 0.878 (S_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: 311
Temperature: 1.250000
Total energy: -444.791494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.791494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.406452 (E_RNA)
where:
Base-Base interactions energy: -312.101
where: short stacking energy: -113.912
Base-Backbone interact. energy: 0.932
local terms energy: -134.237131
where:
bonds (distance) C4'-P energy: -33.591
bonds (distance) P-C4' energy: -32.819
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -8.915
tors. eta vs tors. theta energy: -26.238
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -435.374646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.374646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.828402 (E_RNA)
where:
Base-Base interactions energy: -295.218
where: short stacking energy: -106.648
Base-Backbone interact. energy: -0.469
local terms energy: -140.141752
where:
bonds (distance) C4'-P energy: -32.975
bonds (distance) P-C4' energy: -26.632
flat angles C4'-P-C4' energy: -34.031
flat angles P-C4'-P energy: -14.544
tors. eta vs tors. theta energy: -31.959
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -445.422363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.422363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.075086 (E_RNA)
where:
Base-Base interactions energy: -292.615
where: short stacking energy: -118.709
Base-Backbone interact. energy: -0.679
local terms energy: -152.781503
where:
bonds (distance) C4'-P energy: -33.484
bonds (distance) P-C4' energy: -30.469
flat angles C4'-P-C4' energy: -28.810
flat angles P-C4'-P energy: -20.063
tors. eta vs tors. theta energy: -39.956
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -551.011801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.011801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.892481 (E_RNA)
where:
Base-Base interactions energy: -376.163
where: short stacking energy: -145.524
Base-Backbone interact. energy: -0.416
local terms energy: -175.313051
where:
bonds (distance) C4'-P energy: -35.384
bonds (distance) P-C4' energy: -36.731
flat angles C4'-P-C4' energy: -33.565
flat angles P-C4'-P energy: -27.566
tors. eta vs tors. theta energy: -42.068
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: 2, replica: 9
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -530.302132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.302132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.786140 (E_RNA)
where:
Base-Base interactions energy: -361.053
where: short stacking energy: -150.645
Base-Backbone interact. energy: -0.733
local terms energy: -169.000599
where:
bonds (distance) C4'-P energy: -38.277
bonds (distance) P-C4' energy: -32.891
flat angles C4'-P-C4' energy: -35.793
flat angles P-C4'-P energy: -19.721
tors. eta vs tors. theta energy: -42.318
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: 3, replica: 7
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -519.716437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.716437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.821315 (E_RNA)
where:
Base-Base interactions energy: -361.325
where: short stacking energy: -137.854
Base-Backbone interact. energy: -0.533
local terms energy: -157.963381
where:
bonds (distance) C4'-P energy: -25.214
bonds (distance) P-C4' energy: -35.936
flat angles C4'-P-C4' energy: -33.779
flat angles P-C4'-P energy: -21.662
tors. eta vs tors. theta energy: -41.372
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -507.614688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.614688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.243831 (E_RNA)
where:
Base-Base interactions energy: -359.392
where: short stacking energy: -138.657
Base-Backbone interact. energy: -0.962
local terms energy: -148.889839
where:
bonds (distance) C4'-P energy: -32.336
bonds (distance) P-C4' energy: -34.395
flat angles C4'-P-C4' energy: -33.233
flat angles P-C4'-P energy: -10.614
tors. eta vs tors. theta energy: -38.311
Dist. restrs. and SS energy: 1.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -495.007553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.007553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.043709 (E_RNA)
where:
Base-Base interactions energy: -350.012
where: short stacking energy: -142.238
Base-Backbone interact. energy: -0.946
local terms energy: -144.085611
where:
bonds (distance) C4'-P energy: -32.403
bonds (distance) P-C4' energy: -24.116
flat angles C4'-P-C4' energy: -33.868
flat angles P-C4'-P energy: -15.001
tors. eta vs tors. theta energy: -38.699
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -466.631998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.631998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.744512 (E_RNA)
where:
Base-Base interactions energy: -317.017
where: short stacking energy: -136.473
Base-Backbone interact. energy: 1.646
local terms energy: -151.372889
where:
bonds (distance) C4'-P energy: -31.369
bonds (distance) P-C4' energy: -30.762
flat angles C4'-P-C4' energy: -37.416
flat angles P-C4'-P energy: -19.928
tors. eta vs tors. theta energy: -31.898
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -448.164718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.164718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.281129 (E_RNA)
where:
Base-Base interactions energy: -310.040
where: short stacking energy: -115.478
Base-Backbone interact. energy: -0.744
local terms energy: -138.497243
where:
bonds (distance) C4'-P energy: -27.186
bonds (distance) P-C4' energy: -41.067
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -16.131
tors. eta vs tors. theta energy: -24.963
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -444.691776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.691776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.902224 (E_RNA)
where:
Base-Base interactions energy: -304.784
where: short stacking energy: -111.890
Base-Backbone interact. energy: -1.649
local terms energy: -138.469110
where:
bonds (distance) C4'-P energy: -29.372
bonds (distance) P-C4' energy: -34.831
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -19.127
tors. eta vs tors. theta energy: -25.174
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -454.195919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.195919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.264910 (E_RNA)
where:
Base-Base interactions energy: -319.360
where: short stacking energy: -130.176
Base-Backbone interact. energy: -0.527
local terms energy: -135.378154
where:
bonds (distance) C4'-P energy: -23.776
bonds (distance) P-C4' energy: -25.732
flat angles C4'-P-C4' energy: -30.257
flat angles P-C4'-P energy: -19.624
tors. eta vs tors. theta energy: -35.990
Dist. restrs. and SS energy: 1.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -434.993477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.993477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.436160 (E_RNA)
where:
Base-Base interactions energy: -300.953
where: short stacking energy: -114.557
Base-Backbone interact. energy: -0.474
local terms energy: -134.009155
where:
bonds (distance) C4'-P energy: -25.698
bonds (distance) P-C4' energy: -31.069
flat angles C4'-P-C4' energy: -27.301
flat angles P-C4'-P energy: -20.597
tors. eta vs tors. theta energy: -29.344
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: 1, replica: 10
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -538.399954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.399954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.694035 (E_RNA)
where:
Base-Base interactions energy: -361.482
where: short stacking energy: -138.360
Base-Backbone interact. energy: -0.427
local terms energy: -176.784894
where:
bonds (distance) C4'-P energy: -31.574
bonds (distance) P-C4' energy: -32.515
flat angles C4'-P-C4' energy: -38.324
flat angles P-C4'-P energy: -26.945
tors. eta vs tors. theta energy: -47.427
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: 9
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -525.371842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.371842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.637807 (E_RNA)
where:
Base-Base interactions energy: -362.463
where: short stacking energy: -140.610
Base-Backbone interact. energy: -0.153
local terms energy: -163.021832
where:
bonds (distance) C4'-P energy: -32.049
bonds (distance) P-C4' energy: -37.207
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -20.108
tors. eta vs tors. theta energy: -41.914
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -531.473740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.473740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.872814 (E_RNA)
where:
Base-Base interactions energy: -372.385
where: short stacking energy: -141.692
Base-Backbone interact. energy: -0.489
local terms energy: -158.998551
where:
bonds (distance) C4'-P energy: -34.812
bonds (distance) P-C4' energy: -34.376
flat angles C4'-P-C4' energy: -28.294
flat angles P-C4'-P energy: -18.225
tors. eta vs tors. theta energy: -43.291
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: -500.900994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.900994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.354132 (E_RNA)
where:
Base-Base interactions energy: -343.957
where: short stacking energy: -139.078
Base-Backbone interact. energy: -0.206
local terms energy: -157.191409
where:
bonds (distance) C4'-P energy: -30.905
bonds (distance) P-C4' energy: -31.793
flat angles C4'-P-C4' energy: -36.470
flat angles P-C4'-P energy: -23.720
tors. eta vs tors. theta energy: -34.303
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -515.396765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.396765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.832571 (E_RNA)
where:
Base-Base interactions energy: -359.920
where: short stacking energy: -142.585
Base-Backbone interact. energy: -0.449
local terms energy: -155.463069
where:
bonds (distance) C4'-P energy: -32.267
bonds (distance) P-C4' energy: -25.064
flat angles C4'-P-C4' energy: -34.583
flat angles P-C4'-P energy: -19.005
tors. eta vs tors. theta energy: -44.545
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: 5
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -475.891095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.891095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.182236 (E_RNA)
where:
Base-Base interactions energy: -335.995
where: short stacking energy: -123.666
Base-Backbone interact. energy: -0.207
local terms energy: -139.979549
where:
bonds (distance) C4'-P energy: -28.898
bonds (distance) P-C4' energy: -29.319
flat angles C4'-P-C4' energy: -28.746
flat angles P-C4'-P energy: -17.033
tors. eta vs tors. theta energy: -35.984
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -455.328767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.328767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.641267 (E_RNA)
where:
Base-Base interactions energy: -324.100
where: short stacking energy: -132.257
Base-Backbone interact. energy: 0.961
local terms energy: -132.502271
where:
bonds (distance) C4'-P energy: -29.438
bonds (distance) P-C4' energy: -25.106
flat angles C4'-P-C4' energy: -31.567
flat angles P-C4'-P energy: -14.315
tors. eta vs tors. theta energy: -32.076
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: 8, replica: 1
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -456.413928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.413928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.079507 (E_RNA)
where:
Base-Base interactions energy: -309.517
where: short stacking energy: -115.567
Base-Backbone interact. energy: -1.275
local terms energy: -146.287593
where:
bonds (distance) C4'-P energy: -31.091
bonds (distance) P-C4' energy: -33.464
flat angles C4'-P-C4' energy: -33.172
flat angles P-C4'-P energy: -16.143
tors. eta vs tors. theta energy: -32.416
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -445.443737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.443737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.812218 (E_RNA)
where:
Base-Base interactions energy: -314.132
where: short stacking energy: -112.950
Base-Backbone interact. energy: 2.839
local terms energy: -134.519431
where:
bonds (distance) C4'-P energy: -27.600
bonds (distance) P-C4' energy: -24.785
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -13.802
tors. eta vs tors. theta energy: -36.853
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: 3
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -415.469351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.469351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.962803 (E_RNA)
where:
Base-Base interactions energy: -302.129
where: short stacking energy: -119.029
Base-Backbone interact. energy: -0.604
local terms energy: -114.230104
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -27.002
flat angles C4'-P-C4' energy: -23.245
flat angles P-C4'-P energy: -8.608
tors. eta vs tors. theta energy: -31.322
Dist. restrs. and SS energy: 1.493 (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: 9
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -535.498548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.498548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.939524 (E_RNA)
where:
Base-Base interactions energy: -368.176
where: short stacking energy: -144.629
Base-Backbone interact. energy: -1.088
local terms energy: -166.675447
where:
bonds (distance) C4'-P energy: -31.847
bonds (distance) P-C4' energy: -33.194
flat angles C4'-P-C4' energy: -35.645
flat angles P-C4'-P energy: -24.734
tors. eta vs tors. theta energy: -41.255
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: 2, replica: 10
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -541.451685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.451685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.984105 (E_RNA)
where:
Base-Base interactions energy: -382.274
where: short stacking energy: -157.329
Base-Backbone interact. energy: -3.566
local terms energy: -156.144297
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -33.745
flat angles C4'-P-C4' energy: -32.169
flat angles P-C4'-P energy: -23.333
tors. eta vs tors. theta energy: -39.553
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: 3, replica: 7
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -520.875306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.875306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.209778 (E_RNA)
where:
Base-Base interactions energy: -358.350
where: short stacking energy: -147.654
Base-Backbone interact. energy: -1.137
local terms energy: -161.723499
where:
bonds (distance) C4'-P energy: -27.697
bonds (distance) P-C4' energy: -33.180
flat angles C4'-P-C4' energy: -34.791
flat angles P-C4'-P energy: -21.286
tors. eta vs tors. theta energy: -44.770
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: 4, replica: 4
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -498.489387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.489387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.945892 (E_RNA)
where:
Base-Base interactions energy: -345.823
where: short stacking energy: -132.216
Base-Backbone interact. energy: -1.019
local terms energy: -152.104106
where:
bonds (distance) C4'-P energy: -30.649
bonds (distance) P-C4' energy: -32.444
flat angles C4'-P-C4' energy: -35.966
flat angles P-C4'-P energy: -20.848
tors. eta vs tors. theta energy: -32.197
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: 5, replica: 5
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -469.336191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.336191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.712063 (E_RNA)
where:
Base-Base interactions energy: -327.000
where: short stacking energy: -127.813
Base-Backbone interact. energy: 1.046
local terms energy: -143.757946
where:
bonds (distance) C4'-P energy: -28.639
bonds (distance) P-C4' energy: -28.962
flat angles C4'-P-C4' energy: -34.777
flat angles P-C4'-P energy: -19.281
tors. eta vs tors. theta energy: -32.099
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: 6
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -499.359841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.359841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.566698 (E_RNA)
where:
Base-Base interactions energy: -353.619
where: short stacking energy: -136.987
Base-Backbone interact. energy: -0.815
local terms energy: -145.132816
where:
bonds (distance) C4'-P energy: -26.475
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -33.905
flat angles P-C4'-P energy: -18.318
tors. eta vs tors. theta energy: -37.882
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: 8
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -449.321773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.321773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.803953 (E_RNA)
where:
Base-Base interactions energy: -316.033
where: short stacking energy: -110.218
Base-Backbone interact. energy: 0.533
local terms energy: -134.303225
where:
bonds (distance) C4'-P energy: -28.292
bonds (distance) P-C4' energy: -21.109
flat angles C4'-P-C4' energy: -32.521
flat angles P-C4'-P energy: -19.695
tors. eta vs tors. theta energy: -32.686
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: 8, replica: 1
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -438.616346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.616346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.964494 (E_RNA)
where:
Base-Base interactions energy: -319.086
where: short stacking energy: -128.476
Base-Backbone interact. energy: -1.770
local terms energy: -119.108936
where:
bonds (distance) C4'-P energy: -24.159
bonds (distance) P-C4' energy: -25.090
flat angles C4'-P-C4' energy: -28.191
flat angles P-C4'-P energy: -11.099
tors. eta vs tors. theta energy: -30.569
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: 9, replica: 3
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -445.093003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.093003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.669219 (E_RNA)
where:
Base-Base interactions energy: -312.303
where: short stacking energy: -128.241
Base-Backbone interact. energy: -0.313
local terms energy: -133.053161
where:
bonds (distance) C4'-P energy: -29.055
bonds (distance) P-C4' energy: -28.569
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -9.820
tors. eta vs tors. theta energy: -33.743
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -413.972747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.972747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.695838 (E_RNA)
where:
Base-Base interactions energy: -288.971
where: short stacking energy: -108.901
Base-Backbone interact. energy: -0.264
local terms energy: -125.460419
where:
bonds (distance) C4'-P energy: -23.488
bonds (distance) P-C4' energy: -28.473
flat angles C4'-P-C4' energy: -24.995
flat angles P-C4'-P energy: -18.208
tors. eta vs tors. theta energy: -30.297
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -526.326410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.326410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.471568 (E_RNA)
where:
Base-Base interactions energy: -364.034
where: short stacking energy: -151.891
Base-Backbone interact. energy: -0.495
local terms energy: -161.942347
where:
bonds (distance) C4'-P energy: -35.926
bonds (distance) P-C4' energy: -28.319
flat angles C4'-P-C4' energy: -36.366
flat angles P-C4'-P energy: -18.899
tors. eta vs tors. theta energy: -42.432
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: 2, replica: 7
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -528.932226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.932226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.939836 (E_RNA)
where:
Base-Base interactions energy: -374.732
where: short stacking energy: -143.087
Base-Backbone interact. energy: -0.196
local terms energy: -154.011788
where:
bonds (distance) C4'-P energy: -26.996
bonds (distance) P-C4' energy: -31.098
flat angles C4'-P-C4' energy: -34.733
flat angles P-C4'-P energy: -21.048
tors. eta vs tors. theta energy: -40.138
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -525.978790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.978790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.409790 (E_RNA)
where:
Base-Base interactions energy: -371.112
where: short stacking energy: -153.139
Base-Backbone interact. energy: -0.673
local terms energy: -154.624445
where:
bonds (distance) C4'-P energy: -32.285
bonds (distance) P-C4' energy: -26.726
flat angles C4'-P-C4' energy: -35.698
flat angles P-C4'-P energy: -17.931
tors. eta vs tors. theta energy: -41.984
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: 4, replica: 4
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -496.084585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.084585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.358414 (E_RNA)
where:
Base-Base interactions energy: -343.412
where: short stacking energy: -131.395
Base-Backbone interact. energy: -0.725
local terms energy: -152.221775
where:
bonds (distance) C4'-P energy: -33.196
bonds (distance) P-C4' energy: -29.311
flat angles C4'-P-C4' energy: -32.796
flat angles P-C4'-P energy: -16.640
tors. eta vs tors. theta energy: -40.279
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: 5, replica: 5
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -486.189815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.189815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.549762 (E_RNA)
where:
Base-Base interactions energy: -340.070
where: short stacking energy: -129.919
Base-Backbone interact. energy: -1.077
local terms energy: -145.402792
where:
bonds (distance) C4'-P energy: -33.433
bonds (distance) P-C4' energy: -27.590
flat angles C4'-P-C4' energy: -32.705
flat angles P-C4'-P energy: -19.932
tors. eta vs tors. theta energy: -31.743
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: 6
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -500.261143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.261143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.008299 (E_RNA)
where:
Base-Base interactions energy: -344.455
where: short stacking energy: -142.172
Base-Backbone interact. energy: -0.605
local terms energy: -155.948865
where:
bonds (distance) C4'-P energy: -34.724
bonds (distance) P-C4' energy: -28.589
flat angles C4'-P-C4' energy: -32.384
flat angles P-C4'-P energy: -22.269
tors. eta vs tors. theta energy: -37.982
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: 7, replica: 8
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -437.313546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.313546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.616879 (E_RNA)
where:
Base-Base interactions energy: -309.559
where: short stacking energy: -119.287
Base-Backbone interact. energy: -0.891
local terms energy: -127.166844
where:
bonds (distance) C4'-P energy: -21.996
bonds (distance) P-C4' energy: -29.492
flat angles C4'-P-C4' energy: -24.160
flat angles P-C4'-P energy: -20.522
tors. eta vs tors. theta energy: -30.997
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: 3
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -450.659034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.659034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.890718 (E_RNA)
where:
Base-Base interactions energy: -314.535
where: short stacking energy: -118.300
Base-Backbone interact. energy: 1.225
local terms energy: -137.580827
where:
bonds (distance) C4'-P energy: -20.854
bonds (distance) P-C4' energy: -29.535
flat angles C4'-P-C4' energy: -31.445
flat angles P-C4'-P energy: -20.738
tors. eta vs tors. theta energy: -35.009
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: 9, replica: 1
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -447.280366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.280366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.391063 (E_RNA)
where:
Base-Base interactions energy: -314.545
where: short stacking energy: -115.343
Base-Backbone interact. energy: -1.691
local terms energy: -132.154756
where:
bonds (distance) C4'-P energy: -27.776
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -30.194
flat angles P-C4'-P energy: -16.212
tors. eta vs tors. theta energy: -28.068
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -416.700544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.700544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.638335 (E_RNA)
where:
Base-Base interactions energy: -292.439
where: short stacking energy: -127.025
Base-Backbone interact. energy: -1.431
local terms energy: -123.768222
where:
bonds (distance) C4'-P energy: -30.989
bonds (distance) P-C4' energy: -26.962
flat angles C4'-P-C4' energy: -26.671
flat angles P-C4'-P energy: -10.120
tors. eta vs tors. theta energy: -29.026
Dist. restrs. and SS energy: 0.938 (S_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: 316
Temperature: 0.900000
Total energy: -550.845627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.845627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.348032 (E_RNA)
where:
Base-Base interactions energy: -387.944
where: short stacking energy: -159.570
Base-Backbone interact. energy: 3.860
local terms energy: -167.263961
where:
bonds (distance) C4'-P energy: -31.165
bonds (distance) P-C4' energy: -29.757
flat angles C4'-P-C4' energy: -36.460
flat angles P-C4'-P energy: -24.319
tors. eta vs tors. theta energy: -45.563
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: 2, replica: 9
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -526.023611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.023611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.095586 (E_RNA)
where:
Base-Base interactions energy: -373.393
where: short stacking energy: -161.122
Base-Backbone interact. energy: 5.281
local terms energy: -157.983518
where:
bonds (distance) C4'-P energy: -28.107
bonds (distance) P-C4' energy: -32.711
flat angles C4'-P-C4' energy: -35.615
flat angles P-C4'-P energy: -13.717
tors. eta vs tors. theta energy: -47.833
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: 316
Temperature: 1.000000
Total energy: -526.494718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.494718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.745102 (E_RNA)
where:
Base-Base interactions energy: -361.629
where: short stacking energy: -142.157
Base-Backbone interact. energy: -0.265
local terms energy: -164.851712
where:
bonds (distance) C4'-P energy: -33.037
bonds (distance) P-C4' energy: -31.550
flat angles C4'-P-C4' energy: -35.107
flat angles P-C4'-P energy: -21.047
tors. eta vs tors. theta energy: -44.111
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: 4
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -505.770971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.770971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.955250 (E_RNA)
where:
Base-Base interactions energy: -342.922
where: short stacking energy: -139.619
Base-Backbone interact. energy: -0.913
local terms energy: -162.119617
where:
bonds (distance) C4'-P energy: -29.514
bonds (distance) P-C4' energy: -37.620
flat angles C4'-P-C4' energy: -33.227
flat angles P-C4'-P energy: -19.850
tors. eta vs tors. theta energy: -41.908
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: 6
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -490.158082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.158082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.197725 (E_RNA)
where:
Base-Base interactions energy: -335.186
where: short stacking energy: -137.924
Base-Backbone interact. energy: -0.801
local terms energy: -154.210890
where:
bonds (distance) C4'-P energy: -26.054
bonds (distance) P-C4' energy: -35.454
flat angles C4'-P-C4' energy: -29.490
flat angles P-C4'-P energy: -22.557
tors. eta vs tors. theta energy: -40.657
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -485.164333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.164333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.338819 (E_RNA)
where:
Base-Base interactions energy: -331.268
where: short stacking energy: -125.830
Base-Backbone interact. energy: -0.388
local terms energy: -153.683084
where:
bonds (distance) C4'-P energy: -29.177
bonds (distance) P-C4' energy: -34.622
flat angles C4'-P-C4' energy: -36.824
flat angles P-C4'-P energy: -19.241
tors. eta vs tors. theta energy: -33.819
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -453.985778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.985778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.840523 (E_RNA)
where:
Base-Base interactions energy: -319.757
where: short stacking energy: -122.290
Base-Backbone interact. energy: -1.624
local terms energy: -133.459598
where:
bonds (distance) C4'-P energy: -21.069
bonds (distance) P-C4' energy: -29.787
flat angles C4'-P-C4' energy: -34.600
flat angles P-C4'-P energy: -19.994
tors. eta vs tors. theta energy: -28.009
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: 8
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -450.720477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.720477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.161140 (E_RNA)
where:
Base-Base interactions energy: -309.814
where: short stacking energy: -119.277
Base-Backbone interact. energy: -0.727
local terms energy: -140.619329
where:
bonds (distance) C4'-P energy: -24.264
bonds (distance) P-C4' energy: -28.063
flat angles C4'-P-C4' energy: -31.845
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -33.148
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: 9, replica: 2
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -439.326159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.326159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.839946 (E_RNA)
where:
Base-Base interactions energy: -303.651
where: short stacking energy: -112.676
Base-Backbone interact. energy: -0.311
local terms energy: -135.877601
where:
bonds (distance) C4'-P energy: -24.148
bonds (distance) P-C4' energy: -35.298
flat angles C4'-P-C4' energy: -29.100
flat angles P-C4'-P energy: -15.422
tors. eta vs tors. theta energy: -31.910
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: 10, replica: 1
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -434.093772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.093772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.514254 (E_RNA)
where:
Base-Base interactions energy: -287.702
where: short stacking energy: -113.171
Base-Backbone interact. energy: -0.541
local terms energy: -147.271661
where:
bonds (distance) C4'-P energy: -28.524
bonds (distance) P-C4' energy: -28.698
flat angles C4'-P-C4' energy: -31.670
flat angles P-C4'-P energy: -23.972
tors. eta vs tors. theta energy: -34.409
Dist. restrs. and SS energy: 1.420 (S_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: 317
Temperature: 0.900000
Total energy: -543.066636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.066636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.914375 (E_RNA)
where:
Base-Base interactions energy: -392.976
where: short stacking energy: -149.771
Base-Backbone interact. energy: 1.137
local terms energy: -152.075376
where:
bonds (distance) C4'-P energy: -27.526
bonds (distance) P-C4' energy: -31.580
flat angles C4'-P-C4' energy: -34.317
flat angles P-C4'-P energy: -11.344
tors. eta vs tors. theta energy: -47.307
Dist. restrs. and SS energy: 0.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -529.731515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.731515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.889034 (E_RNA)
where:
Base-Base interactions energy: -362.823
where: short stacking energy: -153.688
Base-Backbone interact. energy: 0.229
local terms energy: -167.295528
where:
bonds (distance) C4'-P energy: -30.100
bonds (distance) P-C4' energy: -31.184
flat angles C4'-P-C4' energy: -39.952
flat angles P-C4'-P energy: -22.878
tors. eta vs tors. theta energy: -43.180
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: 10
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -521.939234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.939234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.697605 (E_RNA)
where:
Base-Base interactions energy: -356.666
where: short stacking energy: -150.971
Base-Backbone interact. energy: -0.869
local terms energy: -165.162169
where:
bonds (distance) C4'-P energy: -31.681
bonds (distance) P-C4' energy: -31.019
flat angles C4'-P-C4' energy: -37.189
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -44.382
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -495.061929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.061929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.929001 (E_RNA)
where:
Base-Base interactions energy: -347.795
where: short stacking energy: -135.710
Base-Backbone interact. energy: -2.007
local terms energy: -146.126520
where:
bonds (distance) C4'-P energy: -26.447
bonds (distance) P-C4' energy: -35.184
flat angles C4'-P-C4' energy: -35.412
flat angles P-C4'-P energy: -10.779
tors. eta vs tors. theta energy: -38.304
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: 5, replica: 6
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -505.305195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.305195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.942588 (E_RNA)
where:
Base-Base interactions energy: -344.817
where: short stacking energy: -141.320
Base-Backbone interact. energy: -1.075
local terms energy: -161.050077
where:
bonds (distance) C4'-P energy: -32.371
bonds (distance) P-C4' energy: -29.699
flat angles C4'-P-C4' energy: -35.725
flat angles P-C4'-P energy: -20.932
tors. eta vs tors. theta energy: -42.323
Dist. restrs. and SS energy: 1.637 (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: 5
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -476.897498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.897498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.651722 (E_RNA)
where:
Base-Base interactions energy: -326.314
where: short stacking energy: -122.672
Base-Backbone interact. energy: -0.705
local terms energy: -150.633373
where:
bonds (distance) C4'-P energy: -29.402
bonds (distance) P-C4' energy: -35.462
flat angles C4'-P-C4' energy: -28.055
flat angles P-C4'-P energy: -20.068
tors. eta vs tors. theta energy: -37.647
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: 7, replica: 3
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -462.710164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.710164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.225551 (E_RNA)
where:
Base-Base interactions energy: -326.528
where: short stacking energy: -126.002
Base-Backbone interact. energy: -1.164
local terms energy: -135.532775
where:
bonds (distance) C4'-P energy: -28.105
bonds (distance) P-C4' energy: -21.655
flat angles C4'-P-C4' energy: -28.952
flat angles P-C4'-P energy: -19.904
tors. eta vs tors. theta energy: -36.916
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: 8, replica: 2
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -452.329669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.329669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.716405 (E_RNA)
where:
Base-Base interactions energy: -320.838
where: short stacking energy: -116.833
Base-Backbone interact. energy: -0.641
local terms energy: -131.238139
where:
bonds (distance) C4'-P energy: -29.043
bonds (distance) P-C4' energy: -27.720
flat angles C4'-P-C4' energy: -30.928
flat angles P-C4'-P energy: -15.314
tors. eta vs tors. theta energy: -28.232
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: 317
Temperature: 1.300000
Total energy: -445.111151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.111151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.356680 (E_RNA)
where:
Base-Base interactions energy: -321.531
where: short stacking energy: -126.952
Base-Backbone interact. energy: -1.038
local terms energy: -123.787238
where:
bonds (distance) C4'-P energy: -26.345
bonds (distance) P-C4' energy: -26.660
flat angles C4'-P-C4' energy: -23.775
flat angles P-C4'-P energy: -8.290
tors. eta vs tors. theta energy: -38.718
Dist. restrs. and SS energy: 1.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -422.462525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.462525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.959442 (E_RNA)
where:
Base-Base interactions energy: -290.846
where: short stacking energy: -118.863
Base-Backbone interact. energy: 3.788
local terms energy: -135.902077
where:
bonds (distance) C4'-P energy: -24.159
bonds (distance) P-C4' energy: -30.409
flat angles C4'-P-C4' energy: -28.278
flat angles P-C4'-P energy: -18.819
tors. eta vs tors. theta energy: -34.237
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: 1, replica: 9
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -534.376474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.376474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.763899 (E_RNA)
where:
Base-Base interactions energy: -366.744
where: short stacking energy: -149.783
Base-Backbone interact. energy: -0.121
local terms energy: -167.899102
where:
bonds (distance) C4'-P energy: -30.321
bonds (distance) P-C4' energy: -34.221
flat angles C4'-P-C4' energy: -35.091
flat angles P-C4'-P energy: -23.936
tors. eta vs tors. theta energy: -44.330
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: 2, replica: 7
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -539.429232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.429232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.818378 (E_RNA)
where:
Base-Base interactions energy: -371.317
where: short stacking energy: -150.958
Base-Backbone interact. energy: -0.062
local terms energy: -169.440092
where:
bonds (distance) C4'-P energy: -36.502
bonds (distance) P-C4' energy: -32.669
flat angles C4'-P-C4' energy: -36.816
flat angles P-C4'-P energy: -23.436
tors. eta vs tors. theta energy: -40.016
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: 3, replica: 10
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -521.579765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.579765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.076200 (E_RNA)
where:
Base-Base interactions energy: -353.449
where: short stacking energy: -147.367
Base-Backbone interact. energy: -0.737
local terms energy: -167.889802
where:
bonds (distance) C4'-P energy: -36.162
bonds (distance) P-C4' energy: -33.202
flat angles C4'-P-C4' energy: -32.217
flat angles P-C4'-P energy: -22.025
tors. eta vs tors. theta energy: -44.284
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: 4, replica: 4
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -493.208355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.208355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.773215 (E_RNA)
where:
Base-Base interactions energy: -352.318
where: short stacking energy: -138.218
Base-Backbone interact. energy: -0.431
local terms energy: -141.024704
where:
bonds (distance) C4'-P energy: -27.875
bonds (distance) P-C4' energy: -34.776
flat angles C4'-P-C4' energy: -32.925
flat angles P-C4'-P energy: -9.302
tors. eta vs tors. theta energy: -36.147
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: 5, replica: 6
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -500.193958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.193958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.746074 (E_RNA)
where:
Base-Base interactions energy: -347.939
where: short stacking energy: -140.313
Base-Backbone interact. energy: -1.522
local terms energy: -151.285260
where:
bonds (distance) C4'-P energy: -29.268
bonds (distance) P-C4' energy: -29.503
flat angles C4'-P-C4' energy: -35.991
flat angles P-C4'-P energy: -19.676
tors. eta vs tors. theta energy: -36.848
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: 6, replica: 5
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -450.088557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.088557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.454204 (E_RNA)
where:
Base-Base interactions energy: -310.495
where: short stacking energy: -122.085
Base-Backbone interact. energy: 0.808
local terms energy: -140.767321
where:
bonds (distance) C4'-P energy: -34.276
bonds (distance) P-C4' energy: -25.866
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -20.125
tors. eta vs tors. theta energy: -27.050
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: 3
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -456.954641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.954641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.166714 (E_RNA)
where:
Base-Base interactions energy: -314.213
where: short stacking energy: -118.627
Base-Backbone interact. energy: -2.061
local terms energy: -140.893201
where:
bonds (distance) C4'-P energy: -29.332
bonds (distance) P-C4' energy: -30.003
flat angles C4'-P-C4' energy: -31.378
flat angles P-C4'-P energy: -17.042
tors. eta vs tors. theta energy: -33.139
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: 8, replica: 2
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -433.662760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.662760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.114215 (E_RNA)
where:
Base-Base interactions energy: -300.656
where: short stacking energy: -120.798
Base-Backbone interact. energy: 2.587
local terms energy: -136.044748
where:
bonds (distance) C4'-P energy: -28.547
bonds (distance) P-C4' energy: -21.648
flat angles C4'-P-C4' energy: -36.531
flat angles P-C4'-P energy: -19.874
tors. eta vs tors. theta energy: -29.445
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: 9, replica: 1
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -427.845041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.845041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.192245 (E_RNA)
where:
Base-Base interactions energy: -294.242
where: short stacking energy: -109.417
Base-Backbone interact. energy: -1.055
local terms energy: -132.895113
where:
bonds (distance) C4'-P energy: -27.504
bonds (distance) P-C4' energy: -32.958
flat angles C4'-P-C4' energy: -25.491
flat angles P-C4'-P energy: -16.017
tors. eta vs tors. theta energy: -30.925
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -439.639721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.639721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.279424 (E_RNA)
where:
Base-Base interactions energy: -305.745
where: short stacking energy: -118.325
Base-Backbone interact. energy: 1.188
local terms energy: -136.722816
where:
bonds (distance) C4'-P energy: -20.790
bonds (distance) P-C4' energy: -29.310
flat angles C4'-P-C4' energy: -31.042
flat angles P-C4'-P energy: -21.035
tors. eta vs tors. theta energy: -34.545
Dist. restrs. and SS energy: 1.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -537.467561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.467561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.758743 (E_RNA)
where:
Base-Base interactions energy: -367.397
where: short stacking energy: -155.192
Base-Backbone interact. energy: -0.048
local terms energy: -170.313840
where:
bonds (distance) C4'-P energy: -32.732
bonds (distance) P-C4' energy: -33.851
flat angles C4'-P-C4' energy: -38.533
flat angles P-C4'-P energy: -19.930
tors. eta vs tors. theta energy: -45.267
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -537.213449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.213449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.337278 (E_RNA)
where:
Base-Base interactions energy: -369.845
where: short stacking energy: -150.018
Base-Backbone interact. energy: -1.747
local terms energy: -166.745620
where:
bonds (distance) C4'-P energy: -32.945
bonds (distance) P-C4' energy: -29.131
flat angles C4'-P-C4' energy: -40.543
flat angles P-C4'-P energy: -19.649
tors. eta vs tors. theta energy: -44.477
Dist. restrs. and SS energy: 1.124 (S_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: 319
Temperature: 1.000000
Total energy: -520.493776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.493776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.295967 (E_RNA)
where:
Base-Base interactions energy: -356.834
where: short stacking energy: -138.543
Base-Backbone interact. energy: -0.526
local terms energy: -163.936328
where:
bonds (distance) C4'-P energy: -31.668
bonds (distance) P-C4' energy: -37.949
flat angles C4'-P-C4' energy: -29.071
flat angles P-C4'-P energy: -22.298
tors. eta vs tors. theta energy: -42.951
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: 4, replica: 6
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -513.978095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.978095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.129669 (E_RNA)
where:
Base-Base interactions energy: -355.193
where: short stacking energy: -145.858
Base-Backbone interact. energy: -1.276
local terms energy: -157.660612
where:
bonds (distance) C4'-P energy: -28.695
bonds (distance) P-C4' energy: -31.226
flat angles C4'-P-C4' energy: -37.113
flat angles P-C4'-P energy: -21.142
tors. eta vs tors. theta energy: -39.484
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: 4
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -483.030758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.030758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.464649 (E_RNA)
where:
Base-Base interactions energy: -329.798
where: short stacking energy: -126.929
Base-Backbone interact. energy: -1.153
local terms energy: -152.512803
where:
bonds (distance) C4'-P energy: -29.950
bonds (distance) P-C4' energy: -30.337
flat angles C4'-P-C4' energy: -33.160
flat angles P-C4'-P energy: -22.453
tors. eta vs tors. theta energy: -36.613
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: 5
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -480.088381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.088381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.521892 (E_RNA)
where:
Base-Base interactions energy: -332.052
where: short stacking energy: -131.765
Base-Backbone interact. energy: -1.246
local terms energy: -147.223526
where:
bonds (distance) C4'-P energy: -33.508
bonds (distance) P-C4' energy: -27.276
flat angles C4'-P-C4' energy: -26.794
flat angles P-C4'-P energy: -22.766
tors. eta vs tors. theta energy: -36.879
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: 7, replica: 3
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -456.383037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.383037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.874575 (E_RNA)
where:
Base-Base interactions energy: -319.300
where: short stacking energy: -118.210
Base-Backbone interact. energy: -0.789
local terms energy: -136.786158
where:
bonds (distance) C4'-P energy: -30.875
bonds (distance) P-C4' energy: -22.524
flat angles C4'-P-C4' energy: -30.560
flat angles P-C4'-P energy: -22.512
tors. eta vs tors. theta energy: -30.315
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -443.637799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.637799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.946935 (E_RNA)
where:
Base-Base interactions energy: -313.246
where: short stacking energy: -116.872
Base-Backbone interact. energy: -1.358
local terms energy: -129.343237
where:
bonds (distance) C4'-P energy: -24.642
bonds (distance) P-C4' energy: -33.242
flat angles C4'-P-C4' energy: -26.923
flat angles P-C4'-P energy: -13.821
tors. eta vs tors. theta energy: -30.715
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -421.891931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.891931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.020806 (E_RNA)
where:
Base-Base interactions energy: -293.398
where: short stacking energy: -116.913
Base-Backbone interact. energy: -0.224
local terms energy: -130.398818
where:
bonds (distance) C4'-P energy: -19.896
bonds (distance) P-C4' energy: -27.384
flat angles C4'-P-C4' energy: -28.220
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -33.868
Dist. restrs. and SS energy: 2.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -430.300879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.300879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.569911 (E_RNA)
where:
Base-Base interactions energy: -305.493
where: short stacking energy: -110.099
Base-Backbone interact. energy: 1.412
local terms energy: -127.489076
where:
bonds (distance) C4'-P energy: -20.712
bonds (distance) P-C4' energy: -34.218
flat angles C4'-P-C4' energy: -30.042
flat angles P-C4'-P energy: -13.007
tors. eta vs tors. theta energy: -29.510
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -530.237366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.237366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.637676 (E_RNA)
where:
Base-Base interactions energy: -368.651
where: short stacking energy: -145.429
Base-Backbone interact. energy: -0.587
local terms energy: -161.399824
where:
bonds (distance) C4'-P energy: -30.437
bonds (distance) P-C4' energy: -31.664
flat angles C4'-P-C4' energy: -34.832
flat angles P-C4'-P energy: -19.726
tors. eta vs tors. theta energy: -44.740
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -539.471060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.471060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.767205 (E_RNA)
where:
Base-Base interactions energy: -374.569
where: short stacking energy: -150.464
Base-Backbone interact. energy: -0.022
local terms energy: -165.176785
where:
bonds (distance) C4'-P energy: -27.727
bonds (distance) P-C4' energy: -35.035
flat angles C4'-P-C4' energy: -35.229
flat angles P-C4'-P energy: -20.446
tors. eta vs tors. theta energy: -46.740
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -532.626409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.626409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.039764 (E_RNA)
where:
Base-Base interactions energy: -366.989
where: short stacking energy: -152.698
Base-Backbone interact. energy: -0.090
local terms energy: -165.960012
where:
bonds (distance) C4'-P energy: -37.696
bonds (distance) P-C4' energy: -28.974
flat angles C4'-P-C4' energy: -35.870
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -43.355
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -514.226693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.226693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.481511 (E_RNA)
where:
Base-Base interactions energy: -351.118
where: short stacking energy: -144.876
Base-Backbone interact. energy: -1.417
local terms energy: -161.946861
where:
bonds (distance) C4'-P energy: -32.237
bonds (distance) P-C4' energy: -31.367
flat angles C4'-P-C4' energy: -36.699
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -41.336
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -490.567486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.567486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.762223 (E_RNA)
where:
Base-Base interactions energy: -349.803
where: short stacking energy: -134.861
Base-Backbone interact. energy: 0.168
local terms energy: -141.127190
where:
bonds (distance) C4'-P energy: -26.006
bonds (distance) P-C4' energy: -30.829
flat angles C4'-P-C4' energy: -33.199
flat angles P-C4'-P energy: -20.245
tors. eta vs tors. theta energy: -30.848
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: 4
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -473.473184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.473184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.897090 (E_RNA)
where:
Base-Base interactions energy: -324.186
where: short stacking energy: -121.838
Base-Backbone interact. energy: 0.719
local terms energy: -150.430275
where:
bonds (distance) C4'-P energy: -37.439
bonds (distance) P-C4' energy: -27.111
flat angles C4'-P-C4' energy: -31.399
flat angles P-C4'-P energy: -20.029
tors. eta vs tors. theta energy: -34.451
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: 1
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -472.540610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.540610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.104077 (E_RNA)
where:
Base-Base interactions energy: -323.238
where: short stacking energy: -122.025
Base-Backbone interact. energy: -1.399
local terms energy: -148.467769
where:
bonds (distance) C4'-P energy: -31.616
bonds (distance) P-C4' energy: -28.701
flat angles C4'-P-C4' energy: -31.399
flat angles P-C4'-P energy: -19.551
tors. eta vs tors. theta energy: -37.201
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -447.824930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.824930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.345173 (E_RNA)
where:
Base-Base interactions energy: -319.762
where: short stacking energy: -124.723
Base-Backbone interact. energy: -0.472
local terms energy: -128.110932
where:
bonds (distance) C4'-P energy: -25.687
bonds (distance) P-C4' energy: -27.050
flat angles C4'-P-C4' energy: -28.808
flat angles P-C4'-P energy: -20.640
tors. eta vs tors. theta energy: -25.926
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: 9, replica: 8
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -454.065426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.065426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.690225 (E_RNA)
where:
Base-Base interactions energy: -317.714
where: short stacking energy: -124.059
Base-Backbone interact. energy: -0.978
local terms energy: -135.998346
where:
bonds (distance) C4'-P energy: -28.449
bonds (distance) P-C4' energy: -26.332
flat angles C4'-P-C4' energy: -24.149
flat angles P-C4'-P energy: -20.637
tors. eta vs tors. theta energy: -36.432
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: 10, replica: 2
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -416.412828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.412828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.721893 (E_RNA)
where:
Base-Base interactions energy: -287.466
where: short stacking energy: -104.957
Base-Backbone interact. energy: -0.617
local terms energy: -128.639075
where:
bonds (distance) C4'-P energy: -27.927
bonds (distance) P-C4' energy: -28.541
flat angles C4'-P-C4' energy: -22.681
flat angles P-C4'-P energy: -19.392
tors. eta vs tors. theta energy: -30.099
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -541.531533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.531533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.790484 (E_RNA)
where:
Base-Base interactions energy: -370.014
where: short stacking energy: -160.095
Base-Backbone interact. energy: 0.163
local terms energy: -171.939468
where:
bonds (distance) C4'-P energy: -33.919
bonds (distance) P-C4' energy: -34.392
flat angles C4'-P-C4' energy: -40.083
flat angles P-C4'-P energy: -18.301
tors. eta vs tors. theta energy: -45.244
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -541.478060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.478060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.828196 (E_RNA)
where:
Base-Base interactions energy: -378.452
where: short stacking energy: -157.367
Base-Backbone interact. energy: -0.195
local terms energy: -163.181036
where:
bonds (distance) C4'-P energy: -34.373
bonds (distance) P-C4' energy: -26.642
flat angles C4'-P-C4' energy: -35.776
flat angles P-C4'-P energy: -20.074
tors. eta vs tors. theta energy: -46.316
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: 321
Temperature: 1.000000
Total energy: -524.477051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.477051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.337183 (E_RNA)
where:
Base-Base interactions energy: -372.387
where: short stacking energy: -146.384
Base-Backbone interact. energy: -0.289
local terms energy: -152.661907
where:
bonds (distance) C4'-P energy: -29.624
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -35.582
flat angles P-C4'-P energy: -20.599
tors. eta vs tors. theta energy: -41.057
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: 4, replica: 10
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -512.819817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.819817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.065265 (E_RNA)
where:
Base-Base interactions energy: -365.929
where: short stacking energy: -145.051
Base-Backbone interact. energy: -1.101
local terms energy: -146.035609
where:
bonds (distance) C4'-P energy: -30.966
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -25.117
flat angles P-C4'-P energy: -19.960
tors. eta vs tors. theta energy: -41.594
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: 5
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -479.865298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.865298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.132272 (E_RNA)
where:
Base-Base interactions energy: -333.122
where: short stacking energy: -133.455
Base-Backbone interact. energy: -1.533
local terms energy: -145.477693
where:
bonds (distance) C4'-P energy: -28.461
bonds (distance) P-C4' energy: -35.442
flat angles C4'-P-C4' energy: -29.657
flat angles P-C4'-P energy: -16.902
tors. eta vs tors. theta energy: -35.015
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: 1
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -484.879741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.879741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.402376 (E_RNA)
where:
Base-Base interactions energy: -341.233
where: short stacking energy: -130.831
Base-Backbone interact. energy: 0.980
local terms energy: -145.148679
where:
bonds (distance) C4'-P energy: -26.814
bonds (distance) P-C4' energy: -29.958
flat angles C4'-P-C4' energy: -33.528
flat angles P-C4'-P energy: -18.364
tors. eta vs tors. theta energy: -36.485
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: 4
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -483.087644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.087644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.607718 (E_RNA)
where:
Base-Base interactions energy: -330.764
where: short stacking energy: -116.765
Base-Backbone interact. energy: -0.346
local terms energy: -152.498376
where:
bonds (distance) C4'-P energy: -35.254
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -28.561
flat angles P-C4'-P energy: -24.114
tors. eta vs tors. theta energy: -35.255
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -468.999573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.999573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.171830 (E_RNA)
where:
Base-Base interactions energy: -325.377
where: short stacking energy: -129.221
Base-Backbone interact. energy: 0.059
local terms energy: -144.853785
where:
bonds (distance) C4'-P energy: -18.899
bonds (distance) P-C4' energy: -36.607
flat angles C4'-P-C4' energy: -33.708
flat angles P-C4'-P energy: -16.386
tors. eta vs tors. theta energy: -39.254
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: 9, replica: 3
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -443.261257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.261257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.710330 (E_RNA)
where:
Base-Base interactions energy: -324.005
where: short stacking energy: -126.296
Base-Backbone interact. energy: -0.735
local terms energy: -118.970306
where:
bonds (distance) C4'-P energy: -22.196
bonds (distance) P-C4' energy: -25.986
flat angles C4'-P-C4' energy: -23.929
flat angles P-C4'-P energy: -14.669
tors. eta vs tors. theta energy: -32.190
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: 10, replica: 2
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -407.782334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.782334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.078592 (E_RNA)
where:
Base-Base interactions energy: -287.784
where: short stacking energy: -111.268
Base-Backbone interact. energy: -0.866
local terms energy: -119.428302
where:
bonds (distance) C4'-P energy: -23.109
bonds (distance) P-C4' energy: -27.336
flat angles C4'-P-C4' energy: -28.207
flat angles P-C4'-P energy: -15.377
tors. eta vs tors. theta energy: -25.400
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: 1, replica: 9
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -536.921228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.921228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.081384 (E_RNA)
where:
Base-Base interactions energy: -371.533
where: short stacking energy: -147.811
Base-Backbone interact. energy: -1.967
local terms energy: -163.581120
where:
bonds (distance) C4'-P energy: -28.694
bonds (distance) P-C4' energy: -33.235
flat angles C4'-P-C4' energy: -40.554
flat angles P-C4'-P energy: -19.331
tors. eta vs tors. theta energy: -41.767
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: 322
Temperature: 0.950000
Total energy: -532.978580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.978580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.275000 (E_RNA)
where:
Base-Base interactions energy: -352.201
where: short stacking energy: -148.958
Base-Backbone interact. energy: -2.089
local terms energy: -178.985151
where:
bonds (distance) C4'-P energy: -37.752
bonds (distance) P-C4' energy: -35.438
flat angles C4'-P-C4' energy: -35.919
flat angles P-C4'-P energy: -29.491
tors. eta vs tors. theta energy: -40.386
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -525.348187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.348187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.283372 (E_RNA)
where:
Base-Base interactions energy: -376.362
where: short stacking energy: -147.914
Base-Backbone interact. energy: -1.352
local terms energy: -148.569684
where:
bonds (distance) C4'-P energy: -31.953
bonds (distance) P-C4' energy: -30.072
flat angles C4'-P-C4' energy: -30.226
flat angles P-C4'-P energy: -19.584
tors. eta vs tors. theta energy: -36.734
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: 4, replica: 10
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -519.198900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.198900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.098301 (E_RNA)
where:
Base-Base interactions energy: -363.944
where: short stacking energy: -142.388
Base-Backbone interact. energy: -0.150
local terms energy: -156.004326
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -34.108
flat angles C4'-P-C4' energy: -33.249
flat angles P-C4'-P energy: -20.343
tors. eta vs tors. theta energy: -43.121
Dist. restrs. and SS energy: 0.899 (S_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: 322
Temperature: 1.100000
Total energy: -474.444238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.444238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.195199 (E_RNA)
where:
Base-Base interactions energy: -330.970
where: short stacking energy: -131.502
Base-Backbone interact. energy: -1.294
local terms energy: -142.930582
where:
bonds (distance) C4'-P energy: -25.944
bonds (distance) P-C4' energy: -25.360
flat angles C4'-P-C4' energy: -35.750
flat angles P-C4'-P energy: -23.024
tors. eta vs tors. theta energy: -32.853
Dist. restrs. and SS energy: 0.751 (S_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: 322
Temperature: 1.150000
Total energy: -478.377730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.377730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.864168 (E_RNA)
where:
Base-Base interactions energy: -338.361
where: short stacking energy: -129.389
Base-Backbone interact. energy: 1.112
local terms energy: -141.615363
where:
bonds (distance) C4'-P energy: -29.385
bonds (distance) P-C4' energy: -35.523
flat angles C4'-P-C4' energy: -25.735
flat angles P-C4'-P energy: -12.426
tors. eta vs tors. theta energy: -38.546
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -487.625780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.625780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.746369 (E_RNA)
where:
Base-Base interactions energy: -353.059
where: short stacking energy: -134.001
Base-Backbone interact. energy: -0.689
local terms energy: -133.998205
where:
bonds (distance) C4'-P energy: -18.795
bonds (distance) P-C4' energy: -27.977
flat angles C4'-P-C4' energy: -30.855
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -36.112
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -455.610151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.610151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.525080 (E_RNA)
where:
Base-Base interactions energy: -315.537
where: short stacking energy: -128.041
Base-Backbone interact. energy: -0.295
local terms energy: -140.693527
where:
bonds (distance) C4'-P energy: -32.302
bonds (distance) P-C4' energy: -20.463
flat angles C4'-P-C4' energy: -27.547
flat angles P-C4'-P energy: -26.638
tors. eta vs tors. theta energy: -33.744
Dist. restrs. and SS energy: 0.915 (S_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: 322
Temperature: 1.300000
Total energy: -424.848694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.848694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.264644 (E_RNA)
where:
Base-Base interactions energy: -288.972
where: short stacking energy: -112.643
Base-Backbone interact. energy: -1.037
local terms energy: -135.255395
where:
bonds (distance) C4'-P energy: -27.521
bonds (distance) P-C4' energy: -27.802
flat angles C4'-P-C4' energy: -24.582
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -35.350
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: 10, replica: 3
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -447.379302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.379302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.096266 (E_RNA)
where:
Base-Base interactions energy: -321.910
where: short stacking energy: -134.276
Base-Backbone interact. energy: 0.582
local terms energy: -126.768170
where:
bonds (distance) C4'-P energy: -17.429
bonds (distance) P-C4' energy: -30.049
flat angles C4'-P-C4' energy: -20.138
flat angles P-C4'-P energy: -18.636
tors. eta vs tors. theta energy: -40.517
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -530.053926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.053926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.152259 (E_RNA)
where:
Base-Base interactions energy: -360.801
where: short stacking energy: -147.690
Base-Backbone interact. energy: -1.843
local terms energy: -167.508743
where:
bonds (distance) C4'-P energy: -38.704
bonds (distance) P-C4' energy: -31.602
flat angles C4'-P-C4' energy: -33.941
flat angles P-C4'-P energy: -23.189
tors. eta vs tors. theta energy: -40.074
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: 2, replica: 6
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -528.326602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.326602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.111561 (E_RNA)
where:
Base-Base interactions energy: -368.403
where: short stacking energy: -145.019
Base-Backbone interact. energy: -2.560
local terms energy: -158.148827
where:
bonds (distance) C4'-P energy: -30.577
bonds (distance) P-C4' energy: -35.023
flat angles C4'-P-C4' energy: -33.982
flat angles P-C4'-P energy: -18.446
tors. eta vs tors. theta energy: -40.120
Dist. restrs. and SS energy: 0.785 (S_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: 323
Temperature: 1.000000
Total energy: -517.397720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.397720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.181731 (E_RNA)
where:
Base-Base interactions energy: -360.103
where: short stacking energy: -143.214
Base-Backbone interact. energy: -0.186
local terms energy: -157.893080
where:
bonds (distance) C4'-P energy: -31.629
bonds (distance) P-C4' energy: -32.223
flat angles C4'-P-C4' energy: -37.651
flat angles P-C4'-P energy: -19.651
tors. eta vs tors. theta energy: -36.739
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -501.135199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.135199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.465208 (E_RNA)
where:
Base-Base interactions energy: -342.237
where: short stacking energy: -134.572
Base-Backbone interact. energy: -0.036
local terms energy: -159.192359
where:
bonds (distance) C4'-P energy: -36.674
bonds (distance) P-C4' energy: -26.449
flat angles C4'-P-C4' energy: -33.512
flat angles P-C4'-P energy: -21.161
tors. eta vs tors. theta energy: -41.396
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: 10
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -484.319033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.319033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.042895 (E_RNA)
where:
Base-Base interactions energy: -355.774
where: short stacking energy: -144.385
Base-Backbone interact. energy: -0.975
local terms energy: -128.293897
where:
bonds (distance) C4'-P energy: -23.626
bonds (distance) P-C4' energy: -23.252
flat angles C4'-P-C4' energy: -25.046
flat angles P-C4'-P energy: -16.947
tors. eta vs tors. theta energy: -39.423
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: 6, replica: 8
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -486.705017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.705017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.676564 (E_RNA)
where:
Base-Base interactions energy: -346.323
where: short stacking energy: -140.698
Base-Backbone interact. energy: -1.047
local terms energy: -140.306264
where:
bonds (distance) C4'-P energy: -28.507
bonds (distance) P-C4' energy: -22.637
flat angles C4'-P-C4' energy: -36.410
flat angles P-C4'-P energy: -17.213
tors. eta vs tors. theta energy: -35.540
Dist. restrs. and SS energy: 0.972 (S_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: 323
Temperature: 1.200000
Total energy: -488.154954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.154954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.333229 (E_RNA)
where:
Base-Base interactions energy: -338.279
where: short stacking energy: -133.911
Base-Backbone interact. energy: -0.413
local terms energy: -149.641656
where:
bonds (distance) C4'-P energy: -36.025
bonds (distance) P-C4' energy: -27.236
flat angles C4'-P-C4' energy: -32.584
flat angles P-C4'-P energy: -16.835
tors. eta vs tors. theta energy: -36.961
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: 4
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -465.651842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.651842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.696990 (E_RNA)
where:
Base-Base interactions energy: -319.965
where: short stacking energy: -128.109
Base-Backbone interact. energy: -0.545
local terms energy: -145.187808
where:
bonds (distance) C4'-P energy: -30.136
bonds (distance) P-C4' energy: -32.031
flat angles C4'-P-C4' energy: -27.429
flat angles P-C4'-P energy: -19.898
tors. eta vs tors. theta energy: -35.694
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -419.639579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.639579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.425868 (E_RNA)
where:
Base-Base interactions energy: -278.953
where: short stacking energy: -113.151
Base-Backbone interact. energy: -0.881
local terms energy: -140.590903
where:
bonds (distance) C4'-P energy: -26.532
bonds (distance) P-C4' energy: -31.319
flat angles C4'-P-C4' energy: -35.473
flat angles P-C4'-P energy: -19.809
tors. eta vs tors. theta energy: -27.458
Dist. restrs. and SS energy: 0.786 (S_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: 323
Temperature: 1.350000
Total energy: -442.468998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.468998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.493764 (E_RNA)
where:
Base-Base interactions energy: -304.851
where: short stacking energy: -117.171
Base-Backbone interact. energy: -0.610
local terms energy: -138.032790
where:
bonds (distance) C4'-P energy: -26.498
bonds (distance) P-C4' energy: -24.301
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -34.243
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: 6
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -537.145788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.145788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.427973 (E_RNA)
where:
Base-Base interactions energy: -370.791
where: short stacking energy: -149.733
Base-Backbone interact. energy: 0.000
local terms energy: -166.637177
where:
bonds (distance) C4'-P energy: -30.923
bonds (distance) P-C4' energy: -36.980
flat angles C4'-P-C4' energy: -32.691
flat angles P-C4'-P energy: -22.436
tors. eta vs tors. theta energy: -43.607
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: 2, replica: 9
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -532.790541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.790541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.850554 (E_RNA)
where:
Base-Base interactions energy: -370.381
where: short stacking energy: -158.967
Base-Backbone interact. energy: -0.326
local terms energy: -162.144272
where:
bonds (distance) C4'-P energy: -31.251
bonds (distance) P-C4' energy: -32.051
flat angles C4'-P-C4' energy: -30.607
flat angles P-C4'-P energy: -26.448
tors. eta vs tors. theta energy: -41.788
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: 7
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -511.813628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.813628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.562945 (E_RNA)
where:
Base-Base interactions energy: -349.999
where: short stacking energy: -142.905
Base-Backbone interact. energy: -0.878
local terms energy: -161.686106
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -38.712
flat angles C4'-P-C4' energy: -28.761
flat angles P-C4'-P energy: -26.764
tors. eta vs tors. theta energy: -40.329
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: 4, replica: 1
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -490.769079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.769079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.450135 (E_RNA)
where:
Base-Base interactions energy: -341.750
where: short stacking energy: -137.731
Base-Backbone interact. energy: 2.352
local terms energy: -152.051776
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -28.023
flat angles C4'-P-C4' energy: -36.603
flat angles P-C4'-P energy: -20.009
tors. eta vs tors. theta energy: -37.769
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: 5, replica: 8
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -501.932513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.932513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.502759 (E_RNA)
where:
Base-Base interactions energy: -350.330
where: short stacking energy: -135.969
Base-Backbone interact. energy: -0.545
local terms energy: -151.627714
where:
bonds (distance) C4'-P energy: -34.687
bonds (distance) P-C4' energy: -32.019
flat angles C4'-P-C4' energy: -24.476
flat angles P-C4'-P energy: -20.489
tors. eta vs tors. theta energy: -39.957
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: 6, replica: 10
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -478.548441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.548441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.124412 (E_RNA)
where:
Base-Base interactions energy: -332.369
where: short stacking energy: -117.200
Base-Backbone interact. energy: -0.410
local terms energy: -146.344792
where:
bonds (distance) C4'-P energy: -29.554
bonds (distance) P-C4' energy: -34.173
flat angles C4'-P-C4' energy: -30.897
flat angles P-C4'-P energy: -16.782
tors. eta vs tors. theta energy: -34.938
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: 7, replica: 4
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -464.554007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.554007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.822945 (E_RNA)
where:
Base-Base interactions energy: -330.319
where: short stacking energy: -130.665
Base-Backbone interact. energy: -1.298
local terms energy: -133.205076
where:
bonds (distance) C4'-P energy: -23.812
bonds (distance) P-C4' energy: -31.405
flat angles C4'-P-C4' energy: -28.520
flat angles P-C4'-P energy: -16.073
tors. eta vs tors. theta energy: -33.395
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: 5
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -449.757317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.757317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.408913 (E_RNA)
where:
Base-Base interactions energy: -314.576
where: short stacking energy: -124.444
Base-Backbone interact. energy: -0.879
local terms energy: -134.954509
where:
bonds (distance) C4'-P energy: -24.896
bonds (distance) P-C4' energy: -29.065
flat angles C4'-P-C4' energy: -28.716
flat angles P-C4'-P energy: -18.191
tors. eta vs tors. theta energy: -34.086
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -473.055590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.055590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.614477 (E_RNA)
where:
Base-Base interactions energy: -329.305
where: short stacking energy: -137.008
Base-Backbone interact. energy: -0.766
local terms energy: -143.543684
where:
bonds (distance) C4'-P energy: -23.181
bonds (distance) P-C4' energy: -31.048
flat angles C4'-P-C4' energy: -35.572
flat angles P-C4'-P energy: -18.502
tors. eta vs tors. theta energy: -35.241
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: 2
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -435.353704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.353704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.477866 (E_RNA)
where:
Base-Base interactions energy: -296.236
where: short stacking energy: -105.074
Base-Backbone interact. energy: -0.422
local terms energy: -138.820540
where:
bonds (distance) C4'-P energy: -24.727
bonds (distance) P-C4' energy: -35.551
flat angles C4'-P-C4' energy: -29.012
flat angles P-C4'-P energy: -24.449
tors. eta vs tors. theta energy: -25.082
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: 1, replica: 6
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -549.793349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.793349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.098941 (E_RNA)
where:
Base-Base interactions energy: -379.516
where: short stacking energy: -158.592
Base-Backbone interact. energy: -1.240
local terms energy: -169.343238
where:
bonds (distance) C4'-P energy: -27.078
bonds (distance) P-C4' energy: -33.418
flat angles C4'-P-C4' energy: -38.610
flat angles P-C4'-P energy: -23.245
tors. eta vs tors. theta energy: -46.992
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: 9
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -521.598703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.598703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.964019 (E_RNA)
where:
Base-Base interactions energy: -353.149
where: short stacking energy: -151.479
Base-Backbone interact. energy: -1.862
local terms energy: -166.953024
where:
bonds (distance) C4'-P energy: -35.380
bonds (distance) P-C4' energy: -26.647
flat angles C4'-P-C4' energy: -37.748
flat angles P-C4'-P energy: -25.950
tors. eta vs tors. theta energy: -41.229
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: 7
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -515.854705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.854705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.093410 (E_RNA)
where:
Base-Base interactions energy: -357.938
where: short stacking energy: -139.077
Base-Backbone interact. energy: -0.261
local terms energy: -157.893635
where:
bonds (distance) C4'-P energy: -34.070
bonds (distance) P-C4' energy: -33.308
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -22.328
tors. eta vs tors. theta energy: -35.743
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -507.245315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.245315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.975366 (E_RNA)
where:
Base-Base interactions energy: -345.202
where: short stacking energy: -139.172
Base-Backbone interact. energy: 0.963
local terms energy: -163.736461
where:
bonds (distance) C4'-P energy: -32.474
bonds (distance) P-C4' energy: -31.543
flat angles C4'-P-C4' energy: -36.698
flat angles P-C4'-P energy: -19.112
tors. eta vs tors. theta energy: -43.910
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -485.137032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.137032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.176192 (E_RNA)
where:
Base-Base interactions energy: -330.969
where: short stacking energy: -128.343
Base-Backbone interact. energy: -0.708
local terms energy: -154.499953
where:
bonds (distance) C4'-P energy: -29.326
bonds (distance) P-C4' energy: -33.675
flat angles C4'-P-C4' energy: -32.278
flat angles P-C4'-P energy: -17.657
tors. eta vs tors. theta energy: -41.564
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -474.616982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.616982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.214293 (E_RNA)
where:
Base-Base interactions energy: -326.148
where: short stacking energy: -131.945
Base-Backbone interact. energy: 1.293
local terms energy: -150.358986
where:
bonds (distance) C4'-P energy: -34.622
bonds (distance) P-C4' energy: -31.632
flat angles C4'-P-C4' energy: -32.843
flat angles P-C4'-P energy: -19.220
tors. eta vs tors. theta energy: -32.043
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: 7, replica: 10
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -464.082874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.082874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.266118 (E_RNA)
where:
Base-Base interactions energy: -326.905
where: short stacking energy: -118.821
Base-Backbone interact. energy: -2.002
local terms energy: -135.358628
where:
bonds (distance) C4'-P energy: -29.878
bonds (distance) P-C4' energy: -34.084
flat angles C4'-P-C4' energy: -31.571
flat angles P-C4'-P energy: -8.148
tors. eta vs tors. theta energy: -31.677
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -463.341663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.341663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.866441 (E_RNA)
where:
Base-Base interactions energy: -328.392
where: short stacking energy: -123.753
Base-Backbone interact. energy: -0.011
local terms energy: -135.463766
where:
bonds (distance) C4'-P energy: -21.042
bonds (distance) P-C4' energy: -32.223
flat angles C4'-P-C4' energy: -31.308
flat angles P-C4'-P energy: -18.119
tors. eta vs tors. theta energy: -32.772
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: 9, replica: 5
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -452.684260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.684260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.870849 (E_RNA)
where:
Base-Base interactions energy: -322.121
where: short stacking energy: -131.398
Base-Backbone interact. energy: -0.813
local terms energy: -129.936583
where:
bonds (distance) C4'-P energy: -19.584
bonds (distance) P-C4' energy: -23.805
flat angles C4'-P-C4' energy: -33.160
flat angles P-C4'-P energy: -19.401
tors. eta vs tors. theta energy: -33.988
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -426.220965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.220965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.805532 (E_RNA)
where:
Base-Base interactions energy: -301.655
where: short stacking energy: -114.376
Base-Backbone interact. energy: -1.350
local terms energy: -123.800832
where:
bonds (distance) C4'-P energy: -28.201
bonds (distance) P-C4' energy: -22.289
flat angles C4'-P-C4' energy: -19.211
flat angles P-C4'-P energy: -24.801
tors. eta vs tors. theta energy: -29.299
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -552.022902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.022902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.821259 (E_RNA)
where:
Base-Base interactions energy: -379.073
where: short stacking energy: -155.520
Base-Backbone interact. energy: -0.998
local terms energy: -172.750265
where:
bonds (distance) C4'-P energy: -31.752
bonds (distance) P-C4' energy: -30.038
flat angles C4'-P-C4' energy: -42.122
flat angles P-C4'-P energy: -23.491
tors. eta vs tors. theta energy: -45.347
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: 2, replica: 9
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -532.967400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.967400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.131299 (E_RNA)
where:
Base-Base interactions energy: -363.953
where: short stacking energy: -157.917
Base-Backbone interact. energy: 5.815
local terms energy: -174.993295
where:
bonds (distance) C4'-P energy: -33.648
bonds (distance) P-C4' energy: -37.125
flat angles C4'-P-C4' energy: -36.506
flat angles P-C4'-P energy: -21.020
tors. eta vs tors. theta energy: -46.694
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -523.109130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.109130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.407348 (E_RNA)
where:
Base-Base interactions energy: -365.750
where: short stacking energy: -151.836
Base-Backbone interact. energy: 0.633
local terms energy: -158.290034
where:
bonds (distance) C4'-P energy: -25.293
bonds (distance) P-C4' energy: -29.851
flat angles C4'-P-C4' energy: -37.465
flat angles P-C4'-P energy: -19.494
tors. eta vs tors. theta energy: -46.186
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -514.512306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.512306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.565935 (E_RNA)
where:
Base-Base interactions energy: -355.303
where: short stacking energy: -137.034
Base-Backbone interact. energy: -0.881
local terms energy: -158.382403
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -33.997
flat angles C4'-P-C4' energy: -34.833
flat angles P-C4'-P energy: -23.951
tors. eta vs tors. theta energy: -38.875
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: 1
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -506.202092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.202092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.739547 (E_RNA)
where:
Base-Base interactions energy: -347.777
where: short stacking energy: -149.389
Base-Backbone interact. energy: 4.548
local terms energy: -163.510569
where:
bonds (distance) C4'-P energy: -31.336
bonds (distance) P-C4' energy: -34.760
flat angles C4'-P-C4' energy: -33.704
flat angles P-C4'-P energy: -19.788
tors. eta vs tors. theta energy: -43.923
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -474.765058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.765058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.299012 (E_RNA)
where:
Base-Base interactions energy: -323.592
where: short stacking energy: -136.825
Base-Backbone interact. energy: 0.041
local terms energy: -151.748627
where:
bonds (distance) C4'-P energy: -31.873
bonds (distance) P-C4' energy: -32.627
flat angles C4'-P-C4' energy: -29.183
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -35.505
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: 3
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -469.376327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.376327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.591335 (E_RNA)
where:
Base-Base interactions energy: -324.930
where: short stacking energy: -125.326
Base-Backbone interact. energy: -0.660
local terms energy: -144.001556
where:
bonds (distance) C4'-P energy: -31.922
bonds (distance) P-C4' energy: -31.453
flat angles C4'-P-C4' energy: -25.743
flat angles P-C4'-P energy: -24.907
tors. eta vs tors. theta energy: -29.976
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -438.666476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.666476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.707994 (E_RNA)
where:
Base-Base interactions energy: -306.032
where: short stacking energy: -116.314
Base-Backbone interact. energy: 0.709
local terms energy: -134.384393
where:
bonds (distance) C4'-P energy: -27.268
bonds (distance) P-C4' energy: -29.794
flat angles C4'-P-C4' energy: -32.291
flat angles P-C4'-P energy: -16.813
tors. eta vs tors. theta energy: -28.218
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: 9, replica: 5
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -433.014943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.014943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.451785 (E_RNA)
where:
Base-Base interactions energy: -303.737
where: short stacking energy: -113.455
Base-Backbone interact. energy: -0.483
local terms energy: -129.231674
where:
bonds (distance) C4'-P energy: -24.872
bonds (distance) P-C4' energy: -26.236
flat angles C4'-P-C4' energy: -33.148
flat angles P-C4'-P energy: -14.391
tors. eta vs tors. theta energy: -30.584
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: 10, replica: 2
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -424.465535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.465535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.650034 (E_RNA)
where:
Base-Base interactions energy: -309.317
where: short stacking energy: -119.268
Base-Backbone interact. energy: 1.639
local terms energy: -116.972006
where:
bonds (distance) C4'-P energy: -27.212
bonds (distance) P-C4' energy: -17.370
flat angles C4'-P-C4' energy: -26.544
flat angles P-C4'-P energy: -13.085
tors. eta vs tors. theta energy: -32.761
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: 1, replica: 6
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -552.274066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.274066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.223062 (E_RNA)
where:
Base-Base interactions energy: -380.561
where: short stacking energy: -155.307
Base-Backbone interact. energy: -0.640
local terms energy: -172.021970
where:
bonds (distance) C4'-P energy: -35.793
bonds (distance) P-C4' energy: -32.230
flat angles C4'-P-C4' energy: -33.555
flat angles P-C4'-P energy: -19.634
tors. eta vs tors. theta energy: -50.809
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: 2, replica: 8
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -529.122785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.122785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.637298 (E_RNA)
where:
Base-Base interactions energy: -370.161
where: short stacking energy: -141.121
Base-Backbone interact. energy: -1.159
local terms energy: -158.317532
where:
bonds (distance) C4'-P energy: -29.476
bonds (distance) P-C4' energy: -34.887
flat angles C4'-P-C4' energy: -27.763
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -41.453
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: 3, replica: 9
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -510.406356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.406356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.878837 (E_RNA)
where:
Base-Base interactions energy: -347.502
where: short stacking energy: -147.297
Base-Backbone interact. energy: -0.361
local terms energy: -163.015632
where:
bonds (distance) C4'-P energy: -32.104
bonds (distance) P-C4' energy: -34.689
flat angles C4'-P-C4' energy: -37.256
flat angles P-C4'-P energy: -22.445
tors. eta vs tors. theta energy: -36.522
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -509.121046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.121046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.982869 (E_RNA)
where:
Base-Base interactions energy: -345.958
where: short stacking energy: -152.592
Base-Backbone interact. energy: -0.842
local terms energy: -163.183265
where:
bonds (distance) C4'-P energy: -30.688
bonds (distance) P-C4' energy: -36.735
flat angles C4'-P-C4' energy: -36.136
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -38.091
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -507.315476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.315476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.455204 (E_RNA)
where:
Base-Base interactions energy: -361.427
where: short stacking energy: -144.301
Base-Backbone interact. energy: -0.657
local terms energy: -145.371285
where:
bonds (distance) C4'-P energy: -30.077
bonds (distance) P-C4' energy: -32.703
flat angles C4'-P-C4' energy: -27.298
flat angles P-C4'-P energy: -21.415
tors. eta vs tors. theta energy: -33.878
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -464.823302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.823302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.970106 (E_RNA)
where:
Base-Base interactions energy: -324.940
where: short stacking energy: -128.399
Base-Backbone interact. energy: -0.521
local terms energy: -139.509348
where:
bonds (distance) C4'-P energy: -28.768
bonds (distance) P-C4' energy: -28.235
flat angles C4'-P-C4' energy: -37.324
flat angles P-C4'-P energy: -13.252
tors. eta vs tors. theta energy: -31.931
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -475.084723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.084723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.495068 (E_RNA)
where:
Base-Base interactions energy: -339.036
where: short stacking energy: -133.504
Base-Backbone interact. energy: 2.055
local terms energy: -138.513703
where:
bonds (distance) C4'-P energy: -23.011
bonds (distance) P-C4' energy: -35.064
flat angles C4'-P-C4' energy: -27.835
flat angles P-C4'-P energy: -12.903
tors. eta vs tors. theta energy: -39.701
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: 10
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -448.115806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.115806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.139762 (E_RNA)
where:
Base-Base interactions energy: -308.684
where: short stacking energy: -120.603
Base-Backbone interact. energy: 0.235
local terms energy: -140.689882
where:
bonds (distance) C4'-P energy: -24.872
bonds (distance) P-C4' energy: -30.539
flat angles C4'-P-C4' energy: -30.424
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -35.930
Dist. restrs. and SS energy: 1.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -403.252973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.252973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.109513 (E_RNA)
where:
Base-Base interactions energy: -291.482
where: short stacking energy: -104.579
Base-Backbone interact. energy: -1.456
local terms energy: -113.171129
where:
bonds (distance) C4'-P energy: -16.826
bonds (distance) P-C4' energy: -26.697
flat angles C4'-P-C4' energy: -27.998
flat angles P-C4'-P energy: -12.741
tors. eta vs tors. theta energy: -28.909
Dist. restrs. and SS energy: 2.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -431.273108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.273108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.709196 (E_RNA)
where:
Base-Base interactions energy: -304.964
where: short stacking energy: -120.166
Base-Backbone interact. energy: -0.487
local terms energy: -126.257611
where:
bonds (distance) C4'-P energy: -25.889
bonds (distance) P-C4' energy: -26.526
flat angles C4'-P-C4' energy: -30.036
flat angles P-C4'-P energy: -16.651
tors. eta vs tors. theta energy: -27.155
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -538.369610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.369610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.293378 (E_RNA)
where:
Base-Base interactions energy: -367.688
where: short stacking energy: -147.994
Base-Backbone interact. energy: -1.007
local terms energy: -170.597969
where:
bonds (distance) C4'-P energy: -35.305
bonds (distance) P-C4' energy: -35.119
flat angles C4'-P-C4' energy: -36.984
flat angles P-C4'-P energy: -20.342
tors. eta vs tors. theta energy: -42.846
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: 2, replica: 8
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -533.365980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.365980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.240694 (E_RNA)
where:
Base-Base interactions energy: -368.050
where: short stacking energy: -145.010
Base-Backbone interact. energy: -0.902
local terms energy: -165.288235
where:
bonds (distance) C4'-P energy: -34.159
bonds (distance) P-C4' energy: -35.074
flat angles C4'-P-C4' energy: -40.852
flat angles P-C4'-P energy: -12.684
tors. eta vs tors. theta energy: -42.520
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -517.050152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.050152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.196781 (E_RNA)
where:
Base-Base interactions energy: -352.486
where: short stacking energy: -149.195
Base-Backbone interact. energy: -3.046
local terms energy: -161.664603
where:
bonds (distance) C4'-P energy: -31.555
bonds (distance) P-C4' energy: -31.160
flat angles C4'-P-C4' energy: -34.909
flat angles P-C4'-P energy: -21.683
tors. eta vs tors. theta energy: -42.357
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -512.986757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.986757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.530171 (E_RNA)
where:
Base-Base interactions energy: -352.318
where: short stacking energy: -125.903
Base-Backbone interact. energy: -0.198
local terms energy: -161.014226
where:
bonds (distance) C4'-P energy: -29.434
bonds (distance) P-C4' energy: -31.126
flat angles C4'-P-C4' energy: -38.713
flat angles P-C4'-P energy: -23.598
tors. eta vs tors. theta energy: -38.143
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -477.800782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.800782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.055363 (E_RNA)
where:
Base-Base interactions energy: -329.558
where: short stacking energy: -134.683
Base-Backbone interact. energy: -0.868
local terms energy: -147.629350
where:
bonds (distance) C4'-P energy: -33.320
bonds (distance) P-C4' energy: -29.409
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -20.054
tors. eta vs tors. theta energy: -33.747
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -489.899666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.899666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.146829 (E_RNA)
where:
Base-Base interactions energy: -342.933
where: short stacking energy: -140.343
Base-Backbone interact. energy: -0.514
local terms energy: -146.699893
where:
bonds (distance) C4'-P energy: -20.580
bonds (distance) P-C4' energy: -31.929
flat angles C4'-P-C4' energy: -30.099
flat angles P-C4'-P energy: -21.710
tors. eta vs tors. theta energy: -42.382
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -473.069308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.069308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.397417 (E_RNA)
where:
Base-Base interactions energy: -321.619
where: short stacking energy: -126.949
Base-Backbone interact. energy: -1.309
local terms energy: -150.469686
where:
bonds (distance) C4'-P energy: -30.035
bonds (distance) P-C4' energy: -30.212
flat angles C4'-P-C4' energy: -30.419
flat angles P-C4'-P energy: -21.442
tors. eta vs tors. theta energy: -38.363
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: 8, replica: 10
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -461.786875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.786875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.283654 (E_RNA)
where:
Base-Base interactions energy: -320.264
where: short stacking energy: -130.018
Base-Backbone interact. energy: 3.063
local terms energy: -146.082717
where:
bonds (distance) C4'-P energy: -24.450
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -29.936
flat angles P-C4'-P energy: -22.795
tors. eta vs tors. theta energy: -41.113
Dist. restrs. and SS energy: 1.497 (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: 2
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -440.940290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.940290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.231013 (E_RNA)
where:
Base-Base interactions energy: -293.725
where: short stacking energy: -111.443
Base-Backbone interact. energy: -0.805
local terms energy: -146.701489
where:
bonds (distance) C4'-P energy: -29.213
bonds (distance) P-C4' energy: -36.679
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -19.235
tors. eta vs tors. theta energy: -32.014
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: 10, replica: 5
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -398.213243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.213243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.545442 (E_RNA)
where:
Base-Base interactions energy: -266.359
where: short stacking energy: -100.347
Base-Backbone interact. energy: -0.737
local terms energy: -132.449804
where:
bonds (distance) C4'-P energy: -24.176
bonds (distance) P-C4' energy: -28.600
flat angles C4'-P-C4' energy: -33.255
flat angles P-C4'-P energy: -19.081
tors. eta vs tors. theta energy: -27.337
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: 6
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -539.535639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.535639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.026842 (E_RNA)
where:
Base-Base interactions energy: -365.046
where: short stacking energy: -144.788
Base-Backbone interact. energy: -1.863
local terms energy: -173.118674
where:
bonds (distance) C4'-P energy: -32.509
bonds (distance) P-C4' energy: -35.157
flat angles C4'-P-C4' energy: -36.452
flat angles P-C4'-P energy: -23.153
tors. eta vs tors. theta energy: -45.847
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -520.800499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.800499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.880639 (E_RNA)
where:
Base-Base interactions energy: -354.627
where: short stacking energy: -152.102
Base-Backbone interact. energy: -0.395
local terms energy: -165.858569
where:
bonds (distance) C4'-P energy: -27.747
bonds (distance) P-C4' energy: -29.223
flat angles C4'-P-C4' energy: -39.406
flat angles P-C4'-P energy: -27.784
tors. eta vs tors. theta energy: -41.699
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -522.723163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.723163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.193718 (E_RNA)
where:
Base-Base interactions energy: -359.115
where: short stacking energy: -151.765
Base-Backbone interact. energy: -0.144
local terms energy: -163.935089
where:
bonds (distance) C4'-P energy: -33.327
bonds (distance) P-C4' energy: -31.394
flat angles C4'-P-C4' energy: -30.999
flat angles P-C4'-P energy: -20.215
tors. eta vs tors. theta energy: -48.000
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: 4, replica: 7
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -522.972368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.972368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.149934 (E_RNA)
where:
Base-Base interactions energy: -368.634
where: short stacking energy: -136.166
Base-Backbone interact. energy: -1.248
local terms energy: -153.267231
where:
bonds (distance) C4'-P energy: -29.817
bonds (distance) P-C4' energy: -29.855
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -40.056
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: 4
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -477.329946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.329946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.698877 (E_RNA)
where:
Base-Base interactions energy: -326.519
where: short stacking energy: -126.698
Base-Backbone interact. energy: -0.479
local terms energy: -150.701716
where:
bonds (distance) C4'-P energy: -29.983
bonds (distance) P-C4' energy: -30.786
flat angles C4'-P-C4' energy: -36.587
flat angles P-C4'-P energy: -18.437
tors. eta vs tors. theta energy: -34.909
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -482.577878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.577878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.357032 (E_RNA)
where:
Base-Base interactions energy: -333.603
where: short stacking energy: -141.980
Base-Backbone interact. energy: -0.395
local terms energy: -149.359555
where:
bonds (distance) C4'-P energy: -28.812
bonds (distance) P-C4' energy: -28.906
flat angles C4'-P-C4' energy: -31.708
flat angles P-C4'-P energy: -22.211
tors. eta vs tors. theta energy: -37.723
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -476.568294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.568294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.933155 (E_RNA)
where:
Base-Base interactions energy: -336.457
where: short stacking energy: -132.083
Base-Backbone interact. energy: -0.573
local terms energy: -139.903483
where:
bonds (distance) C4'-P energy: -22.947
bonds (distance) P-C4' energy: -23.757
flat angles C4'-P-C4' energy: -35.033
flat angles P-C4'-P energy: -22.546
tors. eta vs tors. theta energy: -35.620
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: 8, replica: 2
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -442.124095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.124095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.440700 (E_RNA)
where:
Base-Base interactions energy: -311.733
where: short stacking energy: -118.259
Base-Backbone interact. energy: 0.141
local terms energy: -130.848746
where:
bonds (distance) C4'-P energy: -29.339
bonds (distance) P-C4' energy: -24.709
flat angles C4'-P-C4' energy: -27.805
flat angles P-C4'-P energy: -18.008
tors. eta vs tors. theta energy: -30.988
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: 10
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -433.412316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.412316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.718812 (E_RNA)
where:
Base-Base interactions energy: -303.057
where: short stacking energy: -110.746
Base-Backbone interact. energy: 1.143
local terms energy: -131.804778
where:
bonds (distance) C4'-P energy: -16.579
bonds (distance) P-C4' energy: -33.688
flat angles C4'-P-C4' energy: -33.646
flat angles P-C4'-P energy: -18.538
tors. eta vs tors. theta energy: -29.354
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: 5
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -410.234949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.234949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.588256 (E_RNA)
where:
Base-Base interactions energy: -283.988
where: short stacking energy: -110.054
Base-Backbone interact. energy: -0.585
local terms energy: -126.015457
where:
bonds (distance) C4'-P energy: -18.655
bonds (distance) P-C4' energy: -31.463
flat angles C4'-P-C4' energy: -30.205
flat angles P-C4'-P energy: -19.354
tors. eta vs tors. theta energy: -26.337
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: 1, replica: 9
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -547.671454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.671454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.786394 (E_RNA)
where:
Base-Base interactions energy: -386.438
where: short stacking energy: -158.260
Base-Backbone interact. energy: 0.373
local terms energy: -161.721337
where:
bonds (distance) C4'-P energy: -37.851
bonds (distance) P-C4' energy: -31.010
flat angles C4'-P-C4' energy: -29.807
flat angles P-C4'-P energy: -20.255
tors. eta vs tors. theta energy: -42.797
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -543.890546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.890546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.202290 (E_RNA)
where:
Base-Base interactions energy: -371.808
where: short stacking energy: -156.093
Base-Backbone interact. energy: -1.076
local terms energy: -171.318496
where:
bonds (distance) C4'-P energy: -32.708
bonds (distance) P-C4' energy: -32.558
flat angles C4'-P-C4' energy: -30.313
flat angles P-C4'-P energy: -31.147
tors. eta vs tors. theta energy: -44.592
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: 3, replica: 7
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -530.578143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.578143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.107520 (E_RNA)
where:
Base-Base interactions energy: -365.726
where: short stacking energy: -142.559
Base-Backbone interact. energy: 0.724
local terms energy: -166.105355
where:
bonds (distance) C4'-P energy: -32.267
bonds (distance) P-C4' energy: -31.015
flat angles C4'-P-C4' energy: -37.078
flat angles P-C4'-P energy: -28.185
tors. eta vs tors. theta energy: -37.561
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -505.163167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.163167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.905446 (E_RNA)
where:
Base-Base interactions energy: -357.447
where: short stacking energy: -129.763
Base-Backbone interact. energy: -1.070
local terms energy: -147.388214
where:
bonds (distance) C4'-P energy: -30.774
bonds (distance) P-C4' energy: -38.282
flat angles C4'-P-C4' energy: -27.455
flat angles P-C4'-P energy: -18.715
tors. eta vs tors. theta energy: -32.163
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: 5, replica: 1
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -494.174494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.174494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.350205 (E_RNA)
where:
Base-Base interactions energy: -332.566
where: short stacking energy: -134.548
Base-Backbone interact. energy: -0.322
local terms energy: -162.461801
where:
bonds (distance) C4'-P energy: -29.658
bonds (distance) P-C4' energy: -36.336
flat angles C4'-P-C4' energy: -35.657
flat angles P-C4'-P energy: -23.111
tors. eta vs tors. theta energy: -37.701
Dist. restrs. and SS energy: 1.176 (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: 4
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -479.130047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.130047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.467052 (E_RNA)
where:
Base-Base interactions energy: -326.633
where: short stacking energy: -128.359
Base-Backbone interact. energy: 1.914
local terms energy: -154.747824
where:
bonds (distance) C4'-P energy: -35.784
bonds (distance) P-C4' energy: -31.400
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -22.473
tors. eta vs tors. theta energy: -32.020
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: 7, replica: 2
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -446.712345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.712345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.086748 (E_RNA)
where:
Base-Base interactions energy: -325.156
where: short stacking energy: -124.285
Base-Backbone interact. energy: 5.509
local terms energy: -127.439016
where:
bonds (distance) C4'-P energy: -21.199
bonds (distance) P-C4' energy: -25.467
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -14.326
tors. eta vs tors. theta energy: -35.656
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -445.099293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.099293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.983430 (E_RNA)
where:
Base-Base interactions energy: -309.501
where: short stacking energy: -122.221
Base-Backbone interact. energy: -1.202
local terms energy: -135.280518
where:
bonds (distance) C4'-P energy: -31.317
bonds (distance) P-C4' energy: -29.343
flat angles C4'-P-C4' energy: -26.791
flat angles P-C4'-P energy: -11.334
tors. eta vs tors. theta energy: -36.496
Dist. restrs. and SS energy: 0.884 (S_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: 330
Temperature: 1.300000
Total energy: -423.031227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.031227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.396030 (E_RNA)
where:
Base-Base interactions energy: -300.141
where: short stacking energy: -114.972
Base-Backbone interact. energy: -0.627
local terms energy: -123.627396
where:
bonds (distance) C4'-P energy: -22.827
bonds (distance) P-C4' energy: -27.333
flat angles C4'-P-C4' energy: -28.612
flat angles P-C4'-P energy: -18.428
tors. eta vs tors. theta energy: -26.428
Dist. restrs. and SS energy: 1.365 (S_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: 330
Temperature: 1.350000
Total energy: -422.076003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.076003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.210678 (E_RNA)
where:
Base-Base interactions energy: -302.132
where: short stacking energy: -115.494
Base-Backbone interact. energy: -1.207
local terms energy: -118.870988
where:
bonds (distance) C4'-P energy: -27.220
bonds (distance) P-C4' energy: -25.523
flat angles C4'-P-C4' energy: -29.636
flat angles P-C4'-P energy: -7.483
tors. eta vs tors. theta energy: -29.010
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -528.510790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.510790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.675228 (E_RNA)
where:
Base-Base interactions energy: -366.901
where: short stacking energy: -152.417
Base-Backbone interact. energy: -0.357
local terms energy: -161.416775
where:
bonds (distance) C4'-P energy: -34.005
bonds (distance) P-C4' energy: -34.663
flat angles C4'-P-C4' energy: -33.042
flat angles P-C4'-P energy: -19.419
tors. eta vs tors. theta energy: -40.286
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: 331
Temperature: 0.950000
Total energy: -540.528774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.528774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.098049 (E_RNA)
where:
Base-Base interactions energy: -364.148
where: short stacking energy: -157.606
Base-Backbone interact. energy: -2.079
local terms energy: -174.870873
where:
bonds (distance) C4'-P energy: -34.656
bonds (distance) P-C4' energy: -40.367
flat angles C4'-P-C4' energy: -32.929
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -44.684
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -510.299891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.299891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.533010 (E_RNA)
where:
Base-Base interactions energy: -354.294
where: short stacking energy: -130.614
Base-Backbone interact. energy: -0.218
local terms energy: -156.020763
where:
bonds (distance) C4'-P energy: -30.297
bonds (distance) P-C4' energy: -33.700
flat angles C4'-P-C4' energy: -37.097
flat angles P-C4'-P energy: -20.732
tors. eta vs tors. theta energy: -34.194
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -495.548576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.548576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.321491 (E_RNA)
where:
Base-Base interactions energy: -336.265
where: short stacking energy: -125.111
Base-Backbone interact. energy: -0.321
local terms energy: -159.735734
where:
bonds (distance) C4'-P energy: -34.116
bonds (distance) P-C4' energy: -33.253
flat angles C4'-P-C4' energy: -35.623
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -34.251
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: 5, replica: 1
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -517.428232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.428232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.796369 (E_RNA)
where:
Base-Base interactions energy: -357.384
where: short stacking energy: -146.088
Base-Backbone interact. energy: 0.084
local terms energy: -160.497131
where:
bonds (distance) C4'-P energy: -33.380
bonds (distance) P-C4' energy: -26.394
flat angles C4'-P-C4' energy: -34.685
flat angles P-C4'-P energy: -26.717
tors. eta vs tors. theta energy: -39.321
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -476.116332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.116332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.435311 (E_RNA)
where:
Base-Base interactions energy: -336.806
where: short stacking energy: -128.629
Base-Backbone interact. energy: -0.605
local terms energy: -139.024769
where:
bonds (distance) C4'-P energy: -19.155
bonds (distance) P-C4' energy: -36.097
flat angles C4'-P-C4' energy: -28.462
flat angles P-C4'-P energy: -16.068
tors. eta vs tors. theta energy: -39.244
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: 4
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -454.663968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.663968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.856290 (E_RNA)
where:
Base-Base interactions energy: -312.824
where: short stacking energy: -123.220
Base-Backbone interact. energy: -0.325
local terms energy: -141.707656
where:
bonds (distance) C4'-P energy: -30.138
bonds (distance) P-C4' energy: -24.270
flat angles C4'-P-C4' energy: -36.420
flat angles P-C4'-P energy: -20.671
tors. eta vs tors. theta energy: -30.208
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -460.487855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.487855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.289769 (E_RNA)
where:
Base-Base interactions energy: -322.535
where: short stacking energy: -125.763
Base-Backbone interact. energy: -0.564
local terms energy: -138.190301
where:
bonds (distance) C4'-P energy: -28.475
bonds (distance) P-C4' energy: -28.995
flat angles C4'-P-C4' energy: -33.304
flat angles P-C4'-P energy: -15.576
tors. eta vs tors. theta energy: -31.840
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: 3
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -440.389911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.389911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.817783 (E_RNA)
where:
Base-Base interactions energy: -309.674
where: short stacking energy: -120.756
Base-Backbone interact. energy: 1.631
local terms energy: -132.774602
where:
bonds (distance) C4'-P energy: -24.893
bonds (distance) P-C4' energy: -29.398
flat angles C4'-P-C4' energy: -28.553
flat angles P-C4'-P energy: -17.868
tors. eta vs tors. theta energy: -32.062
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: 10, replica: 5
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -404.085654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.085654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.335394 (E_RNA)
where:
Base-Base interactions energy: -275.560
where: short stacking energy: -104.652
Base-Backbone interact. energy: -0.715
local terms energy: -128.060581
where:
bonds (distance) C4'-P energy: -23.001
bonds (distance) P-C4' energy: -31.201
flat angles C4'-P-C4' energy: -29.164
flat angles P-C4'-P energy: -14.355
tors. eta vs tors. theta energy: -30.340
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: 1, replica: 6
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -537.934391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.934391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.134948 (E_RNA)
where:
Base-Base interactions energy: -377.199
where: short stacking energy: -149.578
Base-Backbone interact. energy: -2.528
local terms energy: -158.407294
where:
bonds (distance) C4'-P energy: -30.931
bonds (distance) P-C4' energy: -26.929
flat angles C4'-P-C4' energy: -36.259
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -42.100
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: 9
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -521.430454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.430454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.766533 (E_RNA)
where:
Base-Base interactions energy: -355.410
where: short stacking energy: -141.761
Base-Backbone interact. energy: 0.226
local terms energy: -166.581552
where:
bonds (distance) C4'-P energy: -31.066
bonds (distance) P-C4' energy: -35.383
flat angles C4'-P-C4' energy: -34.355
flat angles P-C4'-P energy: -29.791
tors. eta vs tors. theta energy: -35.987
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: 7
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -521.942691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.942691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.455227 (E_RNA)
where:
Base-Base interactions energy: -371.960
where: short stacking energy: -149.890
Base-Backbone interact. energy: -0.373
local terms energy: -150.122618
where:
bonds (distance) C4'-P energy: -28.812
bonds (distance) P-C4' energy: -32.297
flat angles C4'-P-C4' energy: -33.555
flat angles P-C4'-P energy: -16.813
tors. eta vs tors. theta energy: -38.646
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: 4, replica: 8
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -498.845787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.845787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.279922 (E_RNA)
where:
Base-Base interactions energy: -336.235
where: short stacking energy: -139.364
Base-Backbone interact. energy: -0.203
local terms energy: -162.842444
where:
bonds (distance) C4'-P energy: -35.362
bonds (distance) P-C4' energy: -30.273
flat angles C4'-P-C4' energy: -36.614
flat angles P-C4'-P energy: -22.641
tors. eta vs tors. theta energy: -37.952
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: 5, replica: 2
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -502.668946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.668946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.841354 (E_RNA)
where:
Base-Base interactions energy: -355.359
where: short stacking energy: -142.870
Base-Backbone interact. energy: -0.490
local terms energy: -146.992342
where:
bonds (distance) C4'-P energy: -23.300
bonds (distance) P-C4' energy: -23.262
flat angles C4'-P-C4' energy: -38.166
flat angles P-C4'-P energy: -19.665
tors. eta vs tors. theta energy: -42.599
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: 6, replica: 1
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -483.814983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.814983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.524304 (E_RNA)
where:
Base-Base interactions energy: -341.719
where: short stacking energy: -127.980
Base-Backbone interact. energy: 0.022
local terms energy: -142.827951
where:
bonds (distance) C4'-P energy: -26.933
bonds (distance) P-C4' energy: -28.349
flat angles C4'-P-C4' energy: -32.893
flat angles P-C4'-P energy: -15.181
tors. eta vs tors. theta energy: -39.472
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -469.255970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.255970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.723051 (E_RNA)
where:
Base-Base interactions energy: -327.678
where: short stacking energy: -127.807
Base-Backbone interact. energy: -0.190
local terms energy: -141.855713
where:
bonds (distance) C4'-P energy: -12.704
bonds (distance) P-C4' energy: -38.951
flat angles C4'-P-C4' energy: -33.195
flat angles P-C4'-P energy: -17.905
tors. eta vs tors. theta energy: -39.101
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: 8, replica: 4
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -439.257625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.257625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.469707 (E_RNA)
where:
Base-Base interactions energy: -307.427
where: short stacking energy: -113.102
Base-Backbone interact. energy: -0.761
local terms energy: -131.281357
where:
bonds (distance) C4'-P energy: -25.919
bonds (distance) P-C4' energy: -33.386
flat angles C4'-P-C4' energy: -28.476
flat angles P-C4'-P energy: -15.442
tors. eta vs tors. theta energy: -28.059
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -434.067861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.067861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.422279 (E_RNA)
where:
Base-Base interactions energy: -306.726
where: short stacking energy: -113.549
Base-Backbone interact. energy: -0.402
local terms energy: -130.294024
where:
bonds (distance) C4'-P energy: -23.482
bonds (distance) P-C4' energy: -24.811
flat angles C4'-P-C4' energy: -27.746
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -33.299
Dist. restrs. and SS energy: 3.354 (S_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: 332
Temperature: 1.350000
Total energy: -394.871737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.871737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.198940 (E_RNA)
where:
Base-Base interactions energy: -277.920
where: short stacking energy: -101.815
Base-Backbone interact. energy: 5.384
local terms energy: -130.662853
where:
bonds (distance) C4'-P energy: -22.417
bonds (distance) P-C4' energy: -29.450
flat angles C4'-P-C4' energy: -29.538
flat angles P-C4'-P energy: -14.652
tors. eta vs tors. theta energy: -34.606
Dist. restrs. and SS energy: 8.327 (S_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: -542.422557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.422557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.517310 (E_RNA)
where:
Base-Base interactions energy: -370.638
where: short stacking energy: -148.339
Base-Backbone interact. energy: -1.657
local terms energy: -170.222078
where:
bonds (distance) C4'-P energy: -31.060
bonds (distance) P-C4' energy: -33.455
flat angles C4'-P-C4' energy: -36.692
flat angles P-C4'-P energy: -24.450
tors. eta vs tors. theta energy: -44.564
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -536.767747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.767747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.073571 (E_RNA)
where:
Base-Base interactions energy: -378.427
where: short stacking energy: -150.006
Base-Backbone interact. energy: -1.663
local terms energy: -156.984174
where:
bonds (distance) C4'-P energy: -24.759
bonds (distance) P-C4' energy: -32.846
flat angles C4'-P-C4' energy: -40.025
flat angles P-C4'-P energy: -19.423
tors. eta vs tors. theta energy: -39.931
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: 9
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -528.857297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.857297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.903322 (E_RNA)
where:
Base-Base interactions energy: -361.988
where: short stacking energy: -150.672
Base-Backbone interact. energy: 3.087
local terms energy: -170.002029
where:
bonds (distance) C4'-P energy: -35.101
bonds (distance) P-C4' energy: -31.005
flat angles C4'-P-C4' energy: -36.958
flat angles P-C4'-P energy: -25.720
tors. eta vs tors. theta energy: -41.218
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: 8
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -497.285747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.285747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.855891 (E_RNA)
where:
Base-Base interactions energy: -345.573
where: short stacking energy: -142.382
Base-Backbone interact. energy: 1.893
local terms energy: -154.176456
where:
bonds (distance) C4'-P energy: -30.406
bonds (distance) P-C4' energy: -29.717
flat angles C4'-P-C4' energy: -33.861
flat angles P-C4'-P energy: -25.060
tors. eta vs tors. theta energy: -35.132
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: 2
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -507.732935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.732935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.926079 (E_RNA)
where:
Base-Base interactions energy: -356.713
where: short stacking energy: -141.483
Base-Backbone interact. energy: -1.403
local terms energy: -149.809942
where:
bonds (distance) C4'-P energy: -26.699
bonds (distance) P-C4' energy: -33.510
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -21.170
tors. eta vs tors. theta energy: -39.280
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: 6, replica: 1
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -459.774196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.774196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.284253 (E_RNA)
where:
Base-Base interactions energy: -320.256
where: short stacking energy: -140.352
Base-Backbone interact. energy: -0.139
local terms energy: -139.888809
where:
bonds (distance) C4'-P energy: -29.034
bonds (distance) P-C4' energy: -29.881
flat angles C4'-P-C4' energy: -26.577
flat angles P-C4'-P energy: -19.247
tors. eta vs tors. theta energy: -35.149
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -466.841399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.841399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.973713 (E_RNA)
where:
Base-Base interactions energy: -324.887
where: short stacking energy: -127.267
Base-Backbone interact. energy: -0.807
local terms energy: -142.279481
where:
bonds (distance) C4'-P energy: -27.589
bonds (distance) P-C4' energy: -28.050
flat angles C4'-P-C4' energy: -36.481
flat angles P-C4'-P energy: -10.965
tors. eta vs tors. theta energy: -39.194
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -480.976977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.976977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.915883 (E_RNA)
where:
Base-Base interactions energy: -351.524
where: short stacking energy: -153.294
Base-Backbone interact. energy: -0.662
local terms energy: -129.730576
where:
bonds (distance) C4'-P energy: -23.054
bonds (distance) P-C4' energy: -17.924
flat angles C4'-P-C4' energy: -26.890
flat angles P-C4'-P energy: -19.935
tors. eta vs tors. theta energy: -41.927
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -428.169931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.169931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.212236 (E_RNA)
where:
Base-Base interactions energy: -293.417
where: short stacking energy: -100.340
Base-Backbone interact. energy: -0.271
local terms energy: -135.523876
where:
bonds (distance) C4'-P energy: -26.872
bonds (distance) P-C4' energy: -27.335
flat angles C4'-P-C4' energy: -32.452
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -27.402
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: 10, replica: 5
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -426.554290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.554290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.715278 (E_RNA)
where:
Base-Base interactions energy: -316.343
where: short stacking energy: -123.145
Base-Backbone interact. energy: -0.871
local terms energy: -115.501492
where:
bonds (distance) C4'-P energy: -19.159
bonds (distance) P-C4' energy: -22.772
flat angles C4'-P-C4' energy: -29.444
flat angles P-C4'-P energy: -14.916
tors. eta vs tors. theta energy: -29.211
Dist. restrs. and SS energy: 6.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -546.454185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.454185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.695635 (E_RNA)
where:
Base-Base interactions energy: -382.338
where: short stacking energy: -158.663
Base-Backbone interact. energy: -0.955
local terms energy: -163.402957
where:
bonds (distance) C4'-P energy: -35.174
bonds (distance) P-C4' energy: -29.823
flat angles C4'-P-C4' energy: -35.689
flat angles P-C4'-P energy: -22.152
tors. eta vs tors. theta energy: -40.564
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: 7
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -547.299674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.299674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.440467 (E_RNA)
where:
Base-Base interactions energy: -378.579
where: short stacking energy: -150.242
Base-Backbone interact. energy: -1.219
local terms energy: -167.641835
where:
bonds (distance) C4'-P energy: -37.270
bonds (distance) P-C4' energy: -36.529
flat angles C4'-P-C4' energy: -35.892
flat angles P-C4'-P energy: -17.584
tors. eta vs tors. theta energy: -40.367
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: 3, replica: 8
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -510.147046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.147046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.556983 (E_RNA)
where:
Base-Base interactions energy: -349.378
where: short stacking energy: -142.606
Base-Backbone interact. energy: -0.351
local terms energy: -160.827968
where:
bonds (distance) C4'-P energy: -29.663
bonds (distance) P-C4' energy: -28.622
flat angles C4'-P-C4' energy: -36.072
flat angles P-C4'-P energy: -28.961
tors. eta vs tors. theta energy: -37.510
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -503.857786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.857786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.074905 (E_RNA)
where:
Base-Base interactions energy: -350.059
where: short stacking energy: -144.336
Base-Backbone interact. energy: -0.658
local terms energy: -153.358005
where:
bonds (distance) C4'-P energy: -27.998
bonds (distance) P-C4' energy: -32.017
flat angles C4'-P-C4' energy: -38.622
flat angles P-C4'-P energy: -15.252
tors. eta vs tors. theta energy: -39.468
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: 5, replica: 1
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -473.443078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.443078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.926019 (E_RNA)
where:
Base-Base interactions energy: -334.486
where: short stacking energy: -129.191
Base-Backbone interact. energy: -0.441
local terms energy: -138.999607
where:
bonds (distance) C4'-P energy: -32.590
bonds (distance) P-C4' energy: -28.189
flat angles C4'-P-C4' energy: -30.037
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -27.716
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -498.574029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.574029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.654750 (E_RNA)
where:
Base-Base interactions energy: -354.305
where: short stacking energy: -141.217
Base-Backbone interact. energy: 0.046
local terms energy: -144.395776
where:
bonds (distance) C4'-P energy: -26.828
bonds (distance) P-C4' energy: -32.410
flat angles C4'-P-C4' energy: -32.305
flat angles P-C4'-P energy: -17.320
tors. eta vs tors. theta energy: -35.533
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -475.820072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.820072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.196023 (E_RNA)
where:
Base-Base interactions energy: -329.606
where: short stacking energy: -139.118
Base-Backbone interact. energy: -1.315
local terms energy: -146.274862
where:
bonds (distance) C4'-P energy: -18.257
bonds (distance) P-C4' energy: -30.757
flat angles C4'-P-C4' energy: -33.981
flat angles P-C4'-P energy: -21.084
tors. eta vs tors. theta energy: -42.195
Dist. restrs. and SS energy: 1.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -448.524727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.524727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.153990 (E_RNA)
where:
Base-Base interactions energy: -324.132
where: short stacking energy: -119.051
Base-Backbone interact. energy: -0.985
local terms energy: -124.037156
where:
bonds (distance) C4'-P energy: -29.521
bonds (distance) P-C4' energy: -23.559
flat angles C4'-P-C4' energy: -25.527
flat angles P-C4'-P energy: -13.294
tors. eta vs tors. theta energy: -32.137
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -424.234241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.234241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.471262 (E_RNA)
where:
Base-Base interactions energy: -288.798
where: short stacking energy: -109.602
Base-Backbone interact. energy: -0.734
local terms energy: -142.939100
where:
bonds (distance) C4'-P energy: -32.860
bonds (distance) P-C4' energy: -31.610
flat angles C4'-P-C4' energy: -29.898
flat angles P-C4'-P energy: -21.857
tors. eta vs tors. theta energy: -26.714
Dist. restrs. and SS energy: 8.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -427.342476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.342476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.099198 (E_RNA)
where:
Base-Base interactions energy: -301.412
where: short stacking energy: -117.186
Base-Backbone interact. energy: -0.178
local terms energy: -126.508818
where:
bonds (distance) C4'-P energy: -20.611
bonds (distance) P-C4' energy: -26.411
flat angles C4'-P-C4' energy: -30.516
flat angles P-C4'-P energy: -18.526
tors. eta vs tors. theta energy: -30.444
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -548.856714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.856714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.441977 (E_RNA)
where:
Base-Base interactions energy: -373.409
where: short stacking energy: -158.944
Base-Backbone interact. energy: 0.233
local terms energy: -176.266377
where:
bonds (distance) C4'-P energy: -37.453
bonds (distance) P-C4' energy: -34.928
flat angles C4'-P-C4' energy: -36.040
flat angles P-C4'-P energy: -23.130
tors. eta vs tors. theta energy: -44.715
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -546.808932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.808932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.138919 (E_RNA)
where:
Base-Base interactions energy: -389.221
where: short stacking energy: -160.930
Base-Backbone interact. energy: 2.064
local terms energy: -159.982011
where:
bonds (distance) C4'-P energy: -27.714
bonds (distance) P-C4' energy: -31.481
flat angles C4'-P-C4' energy: -34.878
flat angles P-C4'-P energy: -25.157
tors. eta vs tors. theta energy: -40.753
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: 3, replica: 8
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -522.456870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.456870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.721962 (E_RNA)
where:
Base-Base interactions energy: -357.651
where: short stacking energy: -154.616
Base-Backbone interact. energy: -0.610
local terms energy: -164.461029
where:
bonds (distance) C4'-P energy: -33.764
bonds (distance) P-C4' energy: -32.739
flat angles C4'-P-C4' energy: -34.988
flat angles P-C4'-P energy: -20.230
tors. eta vs tors. theta energy: -42.741
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: 4, replica: 9
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -508.647458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.647458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.030787 (E_RNA)
where:
Base-Base interactions energy: -345.322
where: short stacking energy: -143.664
Base-Backbone interact. energy: 0.355
local terms energy: -164.064093
where:
bonds (distance) C4'-P energy: -33.600
bonds (distance) P-C4' energy: -34.953
flat angles C4'-P-C4' energy: -32.078
flat angles P-C4'-P energy: -24.164
tors. eta vs tors. theta energy: -39.269
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -485.405165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.405165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.856981 (E_RNA)
where:
Base-Base interactions energy: -331.098
where: short stacking energy: -134.846
Base-Backbone interact. energy: 5.365
local terms energy: -160.123808
where:
bonds (distance) C4'-P energy: -30.947
bonds (distance) P-C4' energy: -37.353
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -21.905
tors. eta vs tors. theta energy: -37.780
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: 335
Temperature: 1.150000
Total energy: -483.305682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.305682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.754388 (E_RNA)
where:
Base-Base interactions energy: -336.614
where: short stacking energy: -139.422
Base-Backbone interact. energy: -1.377
local terms energy: -145.763581
where:
bonds (distance) C4'-P energy: -26.049
bonds (distance) P-C4' energy: -31.133
flat angles C4'-P-C4' energy: -27.902
flat angles P-C4'-P energy: -24.261
tors. eta vs tors. theta energy: -36.418
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -471.023958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.023958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.505675 (E_RNA)
where:
Base-Base interactions energy: -322.260
where: short stacking energy: -133.256
Base-Backbone interact. energy: -0.627
local terms energy: -148.618878
where:
bonds (distance) C4'-P energy: -28.152
bonds (distance) P-C4' energy: -36.119
flat angles C4'-P-C4' energy: -28.711
flat angles P-C4'-P energy: -15.365
tors. eta vs tors. theta energy: -40.271
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: 8, replica: 5
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -424.401319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.401319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.253689 (E_RNA)
where:
Base-Base interactions energy: -310.000
where: short stacking energy: -122.138
Base-Backbone interact. energy: 3.038
local terms energy: -123.291554
where:
bonds (distance) C4'-P energy: -22.611
bonds (distance) P-C4' energy: -21.307
flat angles C4'-P-C4' energy: -25.882
flat angles P-C4'-P energy: -18.585
tors. eta vs tors. theta energy: -34.907
Dist. restrs. and SS energy: 5.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -462.634990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.634990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.268926 (E_RNA)
where:
Base-Base interactions energy: -320.510
where: short stacking energy: -118.380
Base-Backbone interact. energy: -0.427
local terms energy: -143.332007
where:
bonds (distance) C4'-P energy: -29.427
bonds (distance) P-C4' energy: -33.860
flat angles C4'-P-C4' energy: -32.393
flat angles P-C4'-P energy: -12.331
tors. eta vs tors. theta energy: -35.320
Dist. restrs. and SS energy: 1.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -438.616348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.616348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.030655 (E_RNA)
where:
Base-Base interactions energy: -312.949
where: short stacking energy: -116.780
Base-Backbone interact. energy: -0.500
local terms energy: -125.581923
where:
bonds (distance) C4'-P energy: -22.608
bonds (distance) P-C4' energy: -32.570
flat angles C4'-P-C4' energy: -24.604
flat angles P-C4'-P energy: -16.310
tors. eta vs tors. theta energy: -29.490
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: 1, replica: 7
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -574.832841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.832841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.028962 (E_RNA)
where:
Base-Base interactions energy: -402.621
where: short stacking energy: -161.691
Base-Backbone interact. energy: 0.751
local terms energy: -173.158304
where:
bonds (distance) C4'-P energy: -32.212
bonds (distance) P-C4' energy: -34.077
flat angles C4'-P-C4' energy: -39.702
flat angles P-C4'-P energy: -22.810
tors. eta vs tors. theta energy: -44.357
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -528.813841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.813841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.166670 (E_RNA)
where:
Base-Base interactions energy: -372.773
where: short stacking energy: -142.425
Base-Backbone interact. energy: -0.646
local terms energy: -155.747996
where:
bonds (distance) C4'-P energy: -28.126
bonds (distance) P-C4' energy: -32.177
flat angles C4'-P-C4' energy: -33.365
flat angles P-C4'-P energy: -23.445
tors. eta vs tors. theta energy: -38.634
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -513.402313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.402313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.806727 (E_RNA)
where:
Base-Base interactions energy: -361.772
where: short stacking energy: -145.238
Base-Backbone interact. energy: -1.326
local terms energy: -150.709359
where:
bonds (distance) C4'-P energy: -25.934
bonds (distance) P-C4' energy: -33.429
flat angles C4'-P-C4' energy: -32.771
flat angles P-C4'-P energy: -24.661
tors. eta vs tors. theta energy: -33.914
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: 4, replica: 8
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -507.276144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.276144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.595841 (E_RNA)
where:
Base-Base interactions energy: -348.929
where: short stacking energy: -146.992
Base-Backbone interact. energy: 0.097
local terms energy: -158.763816
where:
bonds (distance) C4'-P energy: -25.706
bonds (distance) P-C4' energy: -33.342
flat angles C4'-P-C4' energy: -33.324
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -43.800
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -501.948105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.948105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.278960 (E_RNA)
where:
Base-Base interactions energy: -346.900
where: short stacking energy: -145.236
Base-Backbone interact. energy: -0.158
local terms energy: -155.221293
where:
bonds (distance) C4'-P energy: -28.262
bonds (distance) P-C4' energy: -27.417
flat angles C4'-P-C4' energy: -40.403
flat angles P-C4'-P energy: -20.844
tors. eta vs tors. theta energy: -38.295
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: 2
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -461.493174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.493174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.687447 (E_RNA)
where:
Base-Base interactions energy: -337.082
where: short stacking energy: -126.874
Base-Backbone interact. energy: 2.528
local terms energy: -127.133044
where:
bonds (distance) C4'-P energy: -23.164
bonds (distance) P-C4' energy: -25.166
flat angles C4'-P-C4' energy: -34.175
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -27.971
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -480.234357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.234357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.019441 (E_RNA)
where:
Base-Base interactions energy: -329.363
where: short stacking energy: -126.524
Base-Backbone interact. energy: -1.579
local terms energy: -150.077630
where:
bonds (distance) C4'-P energy: -31.889
bonds (distance) P-C4' energy: -33.994
flat angles C4'-P-C4' energy: -34.928
flat angles P-C4'-P energy: -16.254
tors. eta vs tors. theta energy: -33.013
Dist. restrs. and SS energy: 0.785 (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: 5
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -448.341454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.341454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.354068 (E_RNA)
where:
Base-Base interactions energy: -321.385
where: short stacking energy: -121.219
Base-Backbone interact. energy: -0.865
local terms energy: -133.104746
where:
bonds (distance) C4'-P energy: -24.991
bonds (distance) P-C4' energy: -26.772
flat angles C4'-P-C4' energy: -30.808
flat angles P-C4'-P energy: -21.641
tors. eta vs tors. theta energy: -28.894
Dist. restrs. and SS energy: 7.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -433.991039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.991039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.667636 (E_RNA)
where:
Base-Base interactions energy: -295.148
where: short stacking energy: -107.737
Base-Backbone interact. energy: 0.692
local terms energy: -140.211532
where:
bonds (distance) C4'-P energy: -30.065
bonds (distance) P-C4' energy: -30.928
flat angles C4'-P-C4' energy: -29.237
flat angles P-C4'-P energy: -25.896
tors. eta vs tors. theta energy: -24.085
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: 10, replica: 4
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -427.634651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.634651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.084128 (E_RNA)
where:
Base-Base interactions energy: -299.269
where: short stacking energy: -117.292
Base-Backbone interact. energy: -0.016
local terms energy: -128.798554
where:
bonds (distance) C4'-P energy: -20.076
bonds (distance) P-C4' energy: -29.011
flat angles C4'-P-C4' energy: -24.016
flat angles P-C4'-P energy: -22.995
tors. eta vs tors. theta energy: -32.701
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: 7
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -549.670410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.670410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.017921 (E_RNA)
where:
Base-Base interactions energy: -377.095
where: short stacking energy: -157.237
Base-Backbone interact. energy: -0.709
local terms energy: -172.213664
where:
bonds (distance) C4'-P energy: -31.969
bonds (distance) P-C4' energy: -34.368
flat angles C4'-P-C4' energy: -36.792
flat angles P-C4'-P energy: -28.275
tors. eta vs tors. theta energy: -40.810
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -535.362278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.362278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.015594 (E_RNA)
where:
Base-Base interactions energy: -364.777
where: short stacking energy: -147.713
Base-Backbone interact. energy: -2.022
local terms energy: -169.216293
where:
bonds (distance) C4'-P energy: -32.668
bonds (distance) P-C4' energy: -33.228
flat angles C4'-P-C4' energy: -37.651
flat angles P-C4'-P energy: -23.520
tors. eta vs tors. theta energy: -42.150
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -516.698677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.698677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.775584 (E_RNA)
where:
Base-Base interactions energy: -349.269
where: short stacking energy: -134.590
Base-Backbone interact. energy: 0.351
local terms energy: -167.857960
where:
bonds (distance) C4'-P energy: -32.912
bonds (distance) P-C4' energy: -36.232
flat angles C4'-P-C4' energy: -34.623
flat angles P-C4'-P energy: -22.251
tors. eta vs tors. theta energy: -41.840
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: 8
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -511.505623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.505623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.747254 (E_RNA)
where:
Base-Base interactions energy: -350.256
where: short stacking energy: -146.010
Base-Backbone interact. energy: 0.486
local terms energy: -161.977349
where:
bonds (distance) C4'-P energy: -23.582
bonds (distance) P-C4' energy: -36.140
flat angles C4'-P-C4' energy: -35.219
flat angles P-C4'-P energy: -25.167
tors. eta vs tors. theta energy: -41.869
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: 337
Temperature: 1.100000
Total energy: -497.322014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.322014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.628101 (E_RNA)
where:
Base-Base interactions energy: -338.222
where: short stacking energy: -131.137
Base-Backbone interact. energy: -0.512
local terms energy: -158.893554
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -36.636
flat angles C4'-P-C4' energy: -38.520
flat angles P-C4'-P energy: -22.230
tors. eta vs tors. theta energy: -35.612
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -493.405594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.405594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.831821 (E_RNA)
where:
Base-Base interactions energy: -339.537
where: short stacking energy: -146.580
Base-Backbone interact. energy: 0.527
local terms energy: -154.821899
where:
bonds (distance) C4'-P energy: -27.811
bonds (distance) P-C4' energy: -29.127
flat angles C4'-P-C4' energy: -33.678
flat angles P-C4'-P energy: -23.821
tors. eta vs tors. theta energy: -40.384
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: 7, replica: 2
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -453.925541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.925541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.382726 (E_RNA)
where:
Base-Base interactions energy: -314.999
where: short stacking energy: -118.686
Base-Backbone interact. energy: -0.172
local terms energy: -139.211875
where:
bonds (distance) C4'-P energy: -30.325
bonds (distance) P-C4' energy: -28.656
flat angles C4'-P-C4' energy: -34.444
flat angles P-C4'-P energy: -16.059
tors. eta vs tors. theta energy: -29.729
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: 8, replica: 10
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -472.008427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.008427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.700641 (E_RNA)
where:
Base-Base interactions energy: -336.026
where: short stacking energy: -142.066
Base-Backbone interact. energy: -0.494
local terms energy: -136.181070
where:
bonds (distance) C4'-P energy: -26.371
bonds (distance) P-C4' energy: -31.369
flat angles C4'-P-C4' energy: -25.379
flat angles P-C4'-P energy: -19.125
tors. eta vs tors. theta energy: -33.938
Dist. restrs. and SS energy: 0.692 (S_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: 337
Temperature: 1.300000
Total energy: -436.110265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.110265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.618100 (E_RNA)
where:
Base-Base interactions energy: -310.610
where: short stacking energy: -122.799
Base-Backbone interact. energy: 0.183
local terms energy: -130.191351
where:
bonds (distance) C4'-P energy: -22.541
bonds (distance) P-C4' energy: -27.284
flat angles C4'-P-C4' energy: -31.688
flat angles P-C4'-P energy: -17.199
tors. eta vs tors. theta energy: -31.479
Dist. restrs. and SS energy: 4.508 (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: 4
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -441.259934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.259934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.369720 (E_RNA)
where:
Base-Base interactions energy: -312.631
where: short stacking energy: -121.585
Base-Backbone interact. energy: -2.756
local terms energy: -125.983237
where:
bonds (distance) C4'-P energy: -19.747
bonds (distance) P-C4' energy: -33.418
flat angles C4'-P-C4' energy: -28.783
flat angles P-C4'-P energy: -10.909
tors. eta vs tors. theta energy: -33.125
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -537.967412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.967412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.260453 (E_RNA)
where:
Base-Base interactions energy: -367.634
where: short stacking energy: -158.050
Base-Backbone interact. energy: -1.280
local terms energy: -169.345812
where:
bonds (distance) C4'-P energy: -35.649
bonds (distance) P-C4' energy: -30.020
flat angles C4'-P-C4' energy: -33.447
flat angles P-C4'-P energy: -26.220
tors. eta vs tors. theta energy: -44.010
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: 2, replica: 7
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -560.179864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.179864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.658030 (E_RNA)
where:
Base-Base interactions energy: -399.174
where: short stacking energy: -158.387
Base-Backbone interact. energy: -0.652
local terms energy: -160.832809
where:
bonds (distance) C4'-P energy: -32.783
bonds (distance) P-C4' energy: -30.519
flat angles C4'-P-C4' energy: -32.876
flat angles P-C4'-P energy: -19.722
tors. eta vs tors. theta energy: -44.933
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: 9
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -498.053323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.053323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.790458 (E_RNA)
where:
Base-Base interactions energy: -357.598
where: short stacking energy: -143.452
Base-Backbone interact. energy: -0.414
local terms energy: -140.778889
where:
bonds (distance) C4'-P energy: -29.255
bonds (distance) P-C4' energy: -28.567
flat angles C4'-P-C4' energy: -28.665
flat angles P-C4'-P energy: -23.877
tors. eta vs tors. theta energy: -30.414
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: 4, replica: 8
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -529.623191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.623191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.149659 (E_RNA)
where:
Base-Base interactions energy: -354.587
where: short stacking energy: -142.488
Base-Backbone interact. energy: -0.507
local terms energy: -175.055476
where:
bonds (distance) C4'-P energy: -35.664
bonds (distance) P-C4' energy: -30.976
flat angles C4'-P-C4' energy: -40.448
flat angles P-C4'-P energy: -26.309
tors. eta vs tors. theta energy: -41.659
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: 5, replica: 3
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -505.482474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.482474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.162589 (E_RNA)
where:
Base-Base interactions energy: -356.512
where: short stacking energy: -148.767
Base-Backbone interact. energy: -1.273
local terms energy: -148.377115
where:
bonds (distance) C4'-P energy: -32.060
bonds (distance) P-C4' energy: -32.777
flat angles C4'-P-C4' energy: -27.596
flat angles P-C4'-P energy: -16.239
tors. eta vs tors. theta energy: -39.704
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: 6, replica: 1
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -493.220151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.220151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.562659 (E_RNA)
where:
Base-Base interactions energy: -345.166
where: short stacking energy: -142.818
Base-Backbone interact. energy: -0.680
local terms energy: -147.716568
where:
bonds (distance) C4'-P energy: -25.808
bonds (distance) P-C4' energy: -29.383
flat angles C4'-P-C4' energy: -33.487
flat angles P-C4'-P energy: -16.348
tors. eta vs tors. theta energy: -42.690
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -472.940244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.940244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.846792 (E_RNA)
where:
Base-Base interactions energy: -329.409
where: short stacking energy: -122.607
Base-Backbone interact. energy: 6.599
local terms energy: -151.036965
where:
bonds (distance) C4'-P energy: -32.598
bonds (distance) P-C4' energy: -26.043
flat angles C4'-P-C4' energy: -38.065
flat angles P-C4'-P energy: -21.243
tors. eta vs tors. theta energy: -33.089
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -442.630863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.630863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.449100 (E_RNA)
where:
Base-Base interactions energy: -313.319
where: short stacking energy: -120.182
Base-Backbone interact. energy: -0.108
local terms energy: -130.021584
where:
bonds (distance) C4'-P energy: -25.909
bonds (distance) P-C4' energy: -27.994
flat angles C4'-P-C4' energy: -25.195
flat angles P-C4'-P energy: -23.809
tors. eta vs tors. theta energy: -27.114
Dist. restrs. and SS energy: 0.818 (S_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: 338
Temperature: 1.300000
Total energy: -440.072672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.072672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.849851 (E_RNA)
where:
Base-Base interactions energy: -311.280
where: short stacking energy: -116.462
Base-Backbone interact. energy: 1.778
local terms energy: -131.347618
where:
bonds (distance) C4'-P energy: -24.654
bonds (distance) P-C4' energy: -27.735
flat angles C4'-P-C4' energy: -24.926
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: -31.372
Dist. restrs. and SS energy: 0.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -411.732836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.732836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.260098 (E_RNA)
where:
Base-Base interactions energy: -293.760
where: short stacking energy: -115.987
Base-Backbone interact. energy: 0.082
local terms energy: -122.582127
where:
bonds (distance) C4'-P energy: -27.245
bonds (distance) P-C4' energy: -25.726
flat angles C4'-P-C4' energy: -29.352
flat angles P-C4'-P energy: -16.278
tors. eta vs tors. theta energy: -23.981
Dist. restrs. and SS energy: 4.527 (S_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: -547.106149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.106149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.692661 (E_RNA)
where:
Base-Base interactions energy: -367.563
where: short stacking energy: -149.459
Base-Backbone interact. energy: -0.047
local terms energy: -180.082701
where:
bonds (distance) C4'-P energy: -38.847
bonds (distance) P-C4' energy: -35.022
flat angles C4'-P-C4' energy: -34.908
flat angles P-C4'-P energy: -26.064
tors. eta vs tors. theta energy: -45.242
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: 2, replica: 7
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -539.600332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.600332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.825049 (E_RNA)
where:
Base-Base interactions energy: -380.645
where: short stacking energy: -138.144
Base-Backbone interact. energy: -1.014
local terms energy: -158.166753
where:
bonds (distance) C4'-P energy: -31.438
bonds (distance) P-C4' energy: -33.872
flat angles C4'-P-C4' energy: -36.182
flat angles P-C4'-P energy: -17.942
tors. eta vs tors. theta energy: -38.732
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: 9
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -501.724810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.724810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.052872 (E_RNA)
where:
Base-Base interactions energy: -347.066
where: short stacking energy: -146.542
Base-Backbone interact. energy: -0.577
local terms energy: -154.409361
where:
bonds (distance) C4'-P energy: -27.195
bonds (distance) P-C4' energy: -34.789
flat angles C4'-P-C4' energy: -32.763
flat angles P-C4'-P energy: -21.944
tors. eta vs tors. theta energy: -37.718
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -506.016329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.016329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.401367 (E_RNA)
where:
Base-Base interactions energy: -351.809
where: short stacking energy: -142.084
Base-Backbone interact. energy: -1.462
local terms energy: -153.130010
where:
bonds (distance) C4'-P energy: -31.504
bonds (distance) P-C4' energy: -36.321
flat angles C4'-P-C4' energy: -31.837
flat angles P-C4'-P energy: -14.256
tors. eta vs tors. theta energy: -39.212
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: 5, replica: 8
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -498.061583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.061583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.902872 (E_RNA)
where:
Base-Base interactions energy: -346.855
where: short stacking energy: -131.337
Base-Backbone interact. energy: -1.366
local terms energy: -150.682094
where:
bonds (distance) C4'-P energy: -21.030
bonds (distance) P-C4' energy: -33.052
flat angles C4'-P-C4' energy: -36.112
flat angles P-C4'-P energy: -21.678
tors. eta vs tors. theta energy: -38.810
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: 6, replica: 1
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -489.055695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.055695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.576688 (E_RNA)
where:
Base-Base interactions energy: -334.258
where: short stacking energy: -125.466
Base-Backbone interact. energy: -0.833
local terms energy: -154.485668
where:
bonds (distance) C4'-P energy: -28.128
bonds (distance) P-C4' energy: -30.840
flat angles C4'-P-C4' energy: -26.622
flat angles P-C4'-P energy: -28.917
tors. eta vs tors. theta energy: -39.978
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -483.405404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.405404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.024830 (E_RNA)
where:
Base-Base interactions energy: -338.307
where: short stacking energy: -133.270
Base-Backbone interact. energy: -1.329
local terms energy: -145.388534
where:
bonds (distance) C4'-P energy: -22.588
bonds (distance) P-C4' energy: -28.271
flat angles C4'-P-C4' energy: -32.015
flat angles P-C4'-P energy: -27.108
tors. eta vs tors. theta energy: -35.406
Dist. restrs. and SS energy: 1.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -464.829753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.829753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.499162 (E_RNA)
where:
Base-Base interactions energy: -317.100
where: short stacking energy: -132.421
Base-Backbone interact. energy: -0.796
local terms energy: -147.603499
where:
bonds (distance) C4'-P energy: -32.092
bonds (distance) P-C4' energy: -32.383
flat angles C4'-P-C4' energy: -29.706
flat angles P-C4'-P energy: -21.084
tors. eta vs tors. theta energy: -32.339
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: 9, replica: 2
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -442.170559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.170559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.780291 (E_RNA)
where:
Base-Base interactions energy: -299.435
where: short stacking energy: -110.258
Base-Backbone interact. energy: -0.763
local terms energy: -142.582771
where:
bonds (distance) C4'-P energy: -34.213
bonds (distance) P-C4' energy: -34.288
flat angles C4'-P-C4' energy: -29.228
flat angles P-C4'-P energy: -16.790
tors. eta vs tors. theta energy: -28.064
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: 10, replica: 5
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -414.746037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.746037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.691853 (E_RNA)
where:
Base-Base interactions energy: -293.643
where: short stacking energy: -113.151
Base-Backbone interact. energy: -1.419
local terms energy: -125.630080
where:
bonds (distance) C4'-P energy: -25.840
bonds (distance) P-C4' energy: -28.017
flat angles C4'-P-C4' energy: -27.050
flat angles P-C4'-P energy: -18.143
tors. eta vs tors. theta energy: -26.580
Dist. restrs. and SS energy: 5.946 (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: 7
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -533.737202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.737202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.126246 (E_RNA)
where:
Base-Base interactions energy: -375.823
where: short stacking energy: -149.753
Base-Backbone interact. energy: -0.021
local terms energy: -158.282511
where:
bonds (distance) C4'-P energy: -36.111
bonds (distance) P-C4' energy: -30.250
flat angles C4'-P-C4' energy: -34.604
flat angles P-C4'-P energy: -16.597
tors. eta vs tors. theta energy: -40.721
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: 2, replica: 6
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -533.337228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.337228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.487313 (E_RNA)
where:
Base-Base interactions energy: -368.370
where: short stacking energy: -145.916
Base-Backbone interact. energy: -0.653
local terms energy: -164.464419
where:
bonds (distance) C4'-P energy: -30.622
bonds (distance) P-C4' energy: -36.907
flat angles C4'-P-C4' energy: -33.581
flat angles P-C4'-P energy: -19.142
tors. eta vs tors. theta energy: -44.214
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -530.776581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.776581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.030658 (E_RNA)
where:
Base-Base interactions energy: -363.178
where: short stacking energy: -156.492
Base-Backbone interact. energy: -0.576
local terms energy: -167.276809
where:
bonds (distance) C4'-P energy: -36.121
bonds (distance) P-C4' energy: -31.304
flat angles C4'-P-C4' energy: -34.724
flat angles P-C4'-P energy: -24.205
tors. eta vs tors. theta energy: -40.923
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: 9
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -482.653526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.653526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.886733 (E_RNA)
where:
Base-Base interactions energy: -325.881
where: short stacking energy: -134.066
Base-Backbone interact. energy: -1.808
local terms energy: -155.197590
where:
bonds (distance) C4'-P energy: -38.715
bonds (distance) P-C4' energy: -32.206
flat angles C4'-P-C4' energy: -35.746
flat angles P-C4'-P energy: -16.983
tors. eta vs tors. theta energy: -31.547
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -494.174383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.174383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.221942 (E_RNA)
where:
Base-Base interactions energy: -362.546
where: short stacking energy: -139.628
Base-Backbone interact. energy: -1.045
local terms energy: -131.630156
where:
bonds (distance) C4'-P energy: -26.998
bonds (distance) P-C4' energy: -25.205
flat angles C4'-P-C4' energy: -28.354
flat angles P-C4'-P energy: -12.577
tors. eta vs tors. theta energy: -38.495
Dist. restrs. and SS energy: 1.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -486.113134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.113134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.305814 (E_RNA)
where:
Base-Base interactions energy: -337.340
where: short stacking energy: -134.183
Base-Backbone interact. energy: 0.876
local terms energy: -150.841009
where:
bonds (distance) C4'-P energy: -29.555
bonds (distance) P-C4' energy: -26.306
flat angles C4'-P-C4' energy: -32.911
flat angles P-C4'-P energy: -21.634
tors. eta vs tors. theta energy: -40.434
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -467.170984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.170984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.358203 (E_RNA)
where:
Base-Base interactions energy: -329.288
where: short stacking energy: -131.844
Base-Backbone interact. energy: -0.908
local terms energy: -137.162319
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -34.648
flat angles C4'-P-C4' energy: -27.634
flat angles P-C4'-P energy: -15.674
tors. eta vs tors. theta energy: -31.323
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -454.239048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.239048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.289106 (E_RNA)
where:
Base-Base interactions energy: -314.516
where: short stacking energy: -117.854
Base-Backbone interact. energy: -1.235
local terms energy: -139.537947
where:
bonds (distance) C4'-P energy: -30.308
bonds (distance) P-C4' energy: -27.905
flat angles C4'-P-C4' energy: -32.681
flat angles P-C4'-P energy: -15.033
tors. eta vs tors. theta energy: -33.610
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -461.041518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.041518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.627485 (E_RNA)
where:
Base-Base interactions energy: -315.824
where: short stacking energy: -120.437
Base-Backbone interact. energy: -0.148
local terms energy: -145.655536
where:
bonds (distance) C4'-P energy: -28.588
bonds (distance) P-C4' energy: -26.653
flat angles C4'-P-C4' energy: -33.769
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -37.606
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: 10, replica: 5
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -406.118600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.118600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.287474 (E_RNA)
where:
Base-Base interactions energy: -275.919
where: short stacking energy: -98.638
Base-Backbone interact. energy: 2.326
local terms energy: -137.694279
where:
bonds (distance) C4'-P energy: -32.058
bonds (distance) P-C4' energy: -26.673
flat angles C4'-P-C4' energy: -35.506
flat angles P-C4'-P energy: -17.617
tors. eta vs tors. theta energy: -25.841
Dist. restrs. and SS energy: 5.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -549.810894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.810894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.992906 (E_RNA)
where:
Base-Base interactions energy: -382.351
where: short stacking energy: -153.654
Base-Backbone interact. energy: -0.652
local terms energy: -166.989373
where:
bonds (distance) C4'-P energy: -34.934
bonds (distance) P-C4' energy: -34.017
flat angles C4'-P-C4' energy: -31.721
flat angles P-C4'-P energy: -25.654
tors. eta vs tors. theta energy: -40.664
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: 341
Temperature: 0.950000
Total energy: -526.589008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.589008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.169705 (E_RNA)
where:
Base-Base interactions energy: -363.632
where: short stacking energy: -139.886
Base-Backbone interact. energy: 0.377
local terms energy: -163.913890
where:
bonds (distance) C4'-P energy: -28.394
bonds (distance) P-C4' energy: -28.411
flat angles C4'-P-C4' energy: -37.697
flat angles P-C4'-P energy: -25.633
tors. eta vs tors. theta energy: -43.779
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -531.373413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.373413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.752589 (E_RNA)
where:
Base-Base interactions energy: -365.704
where: short stacking energy: -154.208
Base-Backbone interact. energy: -1.109
local terms energy: -164.939592
where:
bonds (distance) C4'-P energy: -28.304
bonds (distance) P-C4' energy: -35.346
flat angles C4'-P-C4' energy: -36.316
flat angles P-C4'-P energy: -23.903
tors. eta vs tors. theta energy: -41.070
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: 8
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -514.619859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.619859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.026120 (E_RNA)
where:
Base-Base interactions energy: -371.459
where: short stacking energy: -140.843
Base-Backbone interact. energy: -0.377
local terms energy: -143.190402
where:
bonds (distance) C4'-P energy: -26.337
bonds (distance) P-C4' energy: -28.436
flat angles C4'-P-C4' energy: -31.188
flat angles P-C4'-P energy: -15.403
tors. eta vs tors. theta energy: -41.826
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -473.078890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.078890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.509117 (E_RNA)
where:
Base-Base interactions energy: -335.888
where: short stacking energy: -131.281
Base-Backbone interact. energy: 4.348
local terms energy: -141.968643
where:
bonds (distance) C4'-P energy: -33.098
bonds (distance) P-C4' energy: -30.008
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -17.266
tors. eta vs tors. theta energy: -31.541
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -484.205944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.205944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.687156 (E_RNA)
where:
Base-Base interactions energy: -340.184
where: short stacking energy: -141.853
Base-Backbone interact. energy: 0.108
local terms energy: -144.610600
where:
bonds (distance) C4'-P energy: -28.605
bonds (distance) P-C4' energy: -34.906
flat angles C4'-P-C4' energy: -33.463
flat angles P-C4'-P energy: -14.256
tors. eta vs tors. theta energy: -33.380
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: 7, replica: 1
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -484.161445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.161445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.047262 (E_RNA)
where:
Base-Base interactions energy: -337.421
where: short stacking energy: -129.079
Base-Backbone interact. energy: -0.023
local terms energy: -148.602957
where:
bonds (distance) C4'-P energy: -25.866
bonds (distance) P-C4' energy: -32.036
flat angles C4'-P-C4' energy: -36.213
flat angles P-C4'-P energy: -20.175
tors. eta vs tors. theta energy: -34.312
Dist. restrs. and SS energy: 1.886 (S_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: 341
Temperature: 1.250000
Total energy: -446.502887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.502887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.794133 (E_RNA)
where:
Base-Base interactions energy: -309.046
where: short stacking energy: -118.409
Base-Backbone interact. energy: -1.791
local terms energy: -135.957472
where:
bonds (distance) C4'-P energy: -31.185
bonds (distance) P-C4' energy: -29.931
flat angles C4'-P-C4' energy: -21.554
flat angles P-C4'-P energy: -17.958
tors. eta vs tors. theta energy: -35.330
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -451.471147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.471147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.227568 (E_RNA)
where:
Base-Base interactions energy: -314.632
where: short stacking energy: -112.795
Base-Backbone interact. energy: -1.330
local terms energy: -136.266009
where:
bonds (distance) C4'-P energy: -18.169
bonds (distance) P-C4' energy: -31.104
flat angles C4'-P-C4' energy: -32.358
flat angles P-C4'-P energy: -23.311
tors. eta vs tors. theta energy: -31.325
Dist. restrs. and SS energy: 0.756 (S_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: 341
Temperature: 1.350000
Total energy: -413.783555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.783555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.134682 (E_RNA)
where:
Base-Base interactions energy: -289.432
where: short stacking energy: -113.640
Base-Backbone interact. energy: -0.452
local terms energy: -130.250306
where:
bonds (distance) C4'-P energy: -30.542
bonds (distance) P-C4' energy: -27.936
flat angles C4'-P-C4' energy: -25.935
flat angles P-C4'-P energy: -16.763
tors. eta vs tors. theta energy: -29.075
Dist. restrs. and SS energy: 6.351 (S_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: -538.048109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.048109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.342967 (E_RNA)
where:
Base-Base interactions energy: -365.617
where: short stacking energy: -153.768
Base-Backbone interact. energy: -0.624
local terms energy: -172.101290
where:
bonds (distance) C4'-P energy: -35.024
bonds (distance) P-C4' energy: -31.842
flat angles C4'-P-C4' energy: -38.513
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -46.049
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: 7
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -544.953485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.953485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.221486 (E_RNA)
where:
Base-Base interactions energy: -385.470
where: short stacking energy: -155.035
Base-Backbone interact. energy: 0.547
local terms energy: -160.298178
where:
bonds (distance) C4'-P energy: -26.438
bonds (distance) P-C4' energy: -33.447
flat angles C4'-P-C4' energy: -34.491
flat angles P-C4'-P energy: -21.411
tors. eta vs tors. theta energy: -44.511
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: 342
Temperature: 1.000000
Total energy: -507.877482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.877482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.890234 (E_RNA)
where:
Base-Base interactions energy: -344.255
where: short stacking energy: -136.773
Base-Backbone interact. energy: -1.476
local terms energy: -162.158374
where:
bonds (distance) C4'-P energy: -35.807
bonds (distance) P-C4' energy: -33.481
flat angles C4'-P-C4' energy: -34.395
flat angles P-C4'-P energy: -21.313
tors. eta vs tors. theta energy: -37.162
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -500.570652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.570652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.755823 (E_RNA)
where:
Base-Base interactions energy: -342.325
where: short stacking energy: -134.914
Base-Backbone interact. energy: 0.615
local terms energy: -159.046493
where:
bonds (distance) C4'-P energy: -30.448
bonds (distance) P-C4' energy: -30.987
flat angles C4'-P-C4' energy: -32.783
flat angles P-C4'-P energy: -25.161
tors. eta vs tors. theta energy: -39.667
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: 342
Temperature: 1.100000
Total energy: -483.002977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.002977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.464644 (E_RNA)
where:
Base-Base interactions energy: -334.318
where: short stacking energy: -133.584
Base-Backbone interact. energy: -1.375
local terms energy: -147.772025
where:
bonds (distance) C4'-P energy: -26.267
bonds (distance) P-C4' energy: -27.169
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -24.049
tors. eta vs tors. theta energy: -36.853
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: 9
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -480.187426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.187426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.868144 (E_RNA)
where:
Base-Base interactions energy: -334.646
where: short stacking energy: -141.070
Base-Backbone interact. energy: 0.581
local terms energy: -146.802392
where:
bonds (distance) C4'-P energy: -31.109
bonds (distance) P-C4' energy: -34.034
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -14.181
tors. eta vs tors. theta energy: -35.559
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -480.336343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.336343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.649762 (E_RNA)
where:
Base-Base interactions energy: -344.430
where: short stacking energy: -134.406
Base-Backbone interact. energy: -0.758
local terms energy: -135.462050
where:
bonds (distance) C4'-P energy: -24.180
bonds (distance) P-C4' energy: -25.771
flat angles C4'-P-C4' energy: -30.386
flat angles P-C4'-P energy: -19.060
tors. eta vs tors. theta energy: -36.065
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: 8, replica: 2
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -472.270703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.270703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.877089 (E_RNA)
where:
Base-Base interactions energy: -326.722
where: short stacking energy: -136.480
Base-Backbone interact. energy: 0.463
local terms energy: -146.618653
where:
bonds (distance) C4'-P energy: -28.840
bonds (distance) P-C4' energy: -26.329
flat angles C4'-P-C4' energy: -35.999
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -33.369
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: 5
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -418.878385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.878385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.750321 (E_RNA)
where:
Base-Base interactions energy: -295.000
where: short stacking energy: -113.338
Base-Backbone interact. energy: -0.248
local terms energy: -129.502361
where:
bonds (distance) C4'-P energy: -29.040
bonds (distance) P-C4' energy: -26.208
flat angles C4'-P-C4' energy: -27.870
flat angles P-C4'-P energy: -15.528
tors. eta vs tors. theta energy: -30.857
Dist. restrs. and SS energy: 5.872 (S_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: 342
Temperature: 1.350000
Total energy: -434.360126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.360126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.790903 (E_RNA)
where:
Base-Base interactions energy: -300.197
where: short stacking energy: -108.698
Base-Backbone interact. energy: 0.269
local terms energy: -134.863293
where:
bonds (distance) C4'-P energy: -28.481
bonds (distance) P-C4' energy: -31.704
flat angles C4'-P-C4' energy: -27.871
flat angles P-C4'-P energy: -17.282
tors. eta vs tors. theta energy: -29.525
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: 1, replica: 6
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -544.252747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.252747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.600821 (E_RNA)
where:
Base-Base interactions energy: -380.353
where: short stacking energy: -145.202
Base-Backbone interact. energy: -0.408
local terms energy: -163.839139
where:
bonds (distance) C4'-P energy: -30.487
bonds (distance) P-C4' energy: -33.448
flat angles C4'-P-C4' energy: -30.052
flat angles P-C4'-P energy: -24.036
tors. eta vs tors. theta energy: -45.817
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -552.719505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.719505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.474463 (E_RNA)
where:
Base-Base interactions energy: -380.474
where: short stacking energy: -159.638
Base-Backbone interact. energy: 0.699
local terms energy: -173.699449
where:
bonds (distance) C4'-P energy: -30.320
bonds (distance) P-C4' energy: -33.943
flat angles C4'-P-C4' energy: -39.278
flat angles P-C4'-P energy: -26.324
tors. eta vs tors. theta energy: -43.835
Dist. restrs. and SS energy: 0.755 (S_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: -523.011657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.011657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.149179 (E_RNA)
where:
Base-Base interactions energy: -359.086
where: short stacking energy: -149.089
Base-Backbone interact. energy: -1.076
local terms energy: -162.987296
where:
bonds (distance) C4'-P energy: -30.845
bonds (distance) P-C4' energy: -32.400
flat angles C4'-P-C4' energy: -35.226
flat angles P-C4'-P energy: -17.970
tors. eta vs tors. theta energy: -46.546
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: 4, replica: 3
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -503.147244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.147244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.513825 (E_RNA)
where:
Base-Base interactions energy: -351.875
where: short stacking energy: -146.173
Base-Backbone interact. energy: -0.848
local terms energy: -150.790545
where:
bonds (distance) C4'-P energy: -27.840
bonds (distance) P-C4' energy: -32.305
flat angles C4'-P-C4' energy: -28.862
flat angles P-C4'-P energy: -23.564
tors. eta vs tors. theta energy: -38.221
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: 4
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -491.489826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.489826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.752463 (E_RNA)
where:
Base-Base interactions energy: -338.925
where: short stacking energy: -134.483
Base-Backbone interact. energy: -0.054
local terms energy: -152.774122
where:
bonds (distance) C4'-P energy: -31.601
bonds (distance) P-C4' energy: -34.024
flat angles C4'-P-C4' energy: -34.566
flat angles P-C4'-P energy: -19.520
tors. eta vs tors. theta energy: -33.062
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -479.079479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.079479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.276403 (E_RNA)
where:
Base-Base interactions energy: -325.606
where: short stacking energy: -131.162
Base-Backbone interact. energy: -0.258
local terms energy: -153.412233
where:
bonds (distance) C4'-P energy: -30.852
bonds (distance) P-C4' energy: -30.771
flat angles C4'-P-C4' energy: -36.953
flat angles P-C4'-P energy: -21.368
tors. eta vs tors. theta energy: -33.468
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -457.113566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.113566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.541775 (E_RNA)
where:
Base-Base interactions energy: -313.508
where: short stacking energy: -125.519
Base-Backbone interact. energy: -0.593
local terms energy: -145.440405
where:
bonds (distance) C4'-P energy: -31.529
bonds (distance) P-C4' energy: -27.491
flat angles C4'-P-C4' energy: -34.096
flat angles P-C4'-P energy: -20.725
tors. eta vs tors. theta energy: -31.599
Dist. restrs. and SS energy: 2.428 (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: 5
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -420.270628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.270628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.155119 (E_RNA)
where:
Base-Base interactions energy: -293.566
where: short stacking energy: -107.033
Base-Backbone interact. energy: -0.136
local terms energy: -132.453092
where:
bonds (distance) C4'-P energy: -26.755
bonds (distance) P-C4' energy: -31.693
flat angles C4'-P-C4' energy: -28.351
flat angles P-C4'-P energy: -17.083
tors. eta vs tors. theta energy: -28.571
Dist. restrs. and SS energy: 5.884 (S_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: 343
Temperature: 1.300000
Total energy: -436.484330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.484330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.782804 (E_RNA)
where:
Base-Base interactions energy: -295.838
where: short stacking energy: -122.135
Base-Backbone interact. energy: 1.040
local terms energy: -141.984395
where:
bonds (distance) C4'-P energy: -28.815
bonds (distance) P-C4' energy: -29.276
flat angles C4'-P-C4' energy: -27.271
flat angles P-C4'-P energy: -24.655
tors. eta vs tors. theta energy: -31.967
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -433.306645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.306645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.167067 (E_RNA)
where:
Base-Base interactions energy: -301.156
where: short stacking energy: -110.243
Base-Backbone interact. energy: -2.033
local terms energy: -131.977528
where:
bonds (distance) C4'-P energy: -23.400
bonds (distance) P-C4' energy: -26.001
flat angles C4'-P-C4' energy: -32.200
flat angles P-C4'-P energy: -19.266
tors. eta vs tors. theta energy: -31.111
Dist. restrs. and SS energy: 1.860 (S_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: -541.874302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.874302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.349294 (E_RNA)
where:
Base-Base interactions energy: -375.813
where: short stacking energy: -147.232
Base-Backbone interact. energy: -1.171
local terms energy: -165.365319
where:
bonds (distance) C4'-P energy: -29.627
bonds (distance) P-C4' energy: -30.923
flat angles C4'-P-C4' energy: -40.080
flat angles P-C4'-P energy: -25.070
tors. eta vs tors. theta energy: -39.665
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: 2, replica: 7
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -532.011703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.011703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.209731 (E_RNA)
where:
Base-Base interactions energy: -365.729
where: short stacking energy: -147.587
Base-Backbone interact. energy: -1.064
local terms energy: -165.417265
where:
bonds (distance) C4'-P energy: -33.075
bonds (distance) P-C4' energy: -28.983
flat angles C4'-P-C4' energy: -32.533
flat angles P-C4'-P energy: -24.228
tors. eta vs tors. theta energy: -46.598
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -535.896807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.896807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.038695 (E_RNA)
where:
Base-Base interactions energy: -369.519
where: short stacking energy: -156.262
Base-Backbone interact. energy: -1.882
local terms energy: -164.637526
where:
bonds (distance) C4'-P energy: -24.955
bonds (distance) P-C4' energy: -26.555
flat angles C4'-P-C4' energy: -39.856
flat angles P-C4'-P energy: -28.495
tors. eta vs tors. theta energy: -44.777
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -501.648829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.648829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.503628 (E_RNA)
where:
Base-Base interactions energy: -352.566
where: short stacking energy: -144.845
Base-Backbone interact. energy: -0.525
local terms energy: -149.412325
where:
bonds (distance) C4'-P energy: -23.175
bonds (distance) P-C4' energy: -29.526
flat angles C4'-P-C4' energy: -35.347
flat angles P-C4'-P energy: -23.832
tors. eta vs tors. theta energy: -37.532
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: 5, replica: 9
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -504.153154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.153154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.382745 (E_RNA)
where:
Base-Base interactions energy: -348.452
where: short stacking energy: -142.053
Base-Backbone interact. energy: -0.934
local terms energy: -154.996580
where:
bonds (distance) C4'-P energy: -27.997
bonds (distance) P-C4' energy: -32.799
flat angles C4'-P-C4' energy: -37.733
flat angles P-C4'-P energy: -21.103
tors. eta vs tors. theta energy: -35.365
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: 4
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -469.869776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.869776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.472208 (E_RNA)
where:
Base-Base interactions energy: -330.647
where: short stacking energy: -129.835
Base-Backbone interact. energy: -0.210
local terms energy: -139.614770
where:
bonds (distance) C4'-P energy: -22.586
bonds (distance) P-C4' energy: -35.454
flat angles C4'-P-C4' energy: -26.638
flat angles P-C4'-P energy: -19.178
tors. eta vs tors. theta energy: -35.760
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -446.531845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.531845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.077295 (E_RNA)
where:
Base-Base interactions energy: -308.691
where: short stacking energy: -121.031
Base-Backbone interact. energy: -1.180
local terms energy: -137.205792
where:
bonds (distance) C4'-P energy: -27.835
bonds (distance) P-C4' energy: -30.159
flat angles C4'-P-C4' energy: -32.518
flat angles P-C4'-P energy: -21.273
tors. eta vs tors. theta energy: -25.421
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: 8, replica: 5
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -419.128485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.128485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.312561 (E_RNA)
where:
Base-Base interactions energy: -289.697
where: short stacking energy: -109.222
Base-Backbone interact. energy: -1.321
local terms energy: -128.295277
where:
bonds (distance) C4'-P energy: -30.516
bonds (distance) P-C4' energy: -28.056
flat angles C4'-P-C4' energy: -25.738
flat angles P-C4'-P energy: -19.686
tors. eta vs tors. theta energy: -24.299
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: 9, replica: 2
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -429.787030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.787030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.072721 (E_RNA)
where:
Base-Base interactions energy: -312.017
where: short stacking energy: -108.778
Base-Backbone interact. energy: 1.946
local terms energy: -121.000802
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -18.210
flat angles C4'-P-C4' energy: -30.944
flat angles P-C4'-P energy: -13.164
tors. eta vs tors. theta energy: -33.622
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: 10, replica: 10
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -434.173182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.173182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.813864 (E_RNA)
where:
Base-Base interactions energy: -312.445
where: short stacking energy: -120.039
Base-Backbone interact. energy: 2.551
local terms energy: -124.920236
where:
bonds (distance) C4'-P energy: -27.364
bonds (distance) P-C4' energy: -20.512
flat angles C4'-P-C4' energy: -29.614
flat angles P-C4'-P energy: -16.178
tors. eta vs tors. theta energy: -31.252
Dist. restrs. and SS energy: 0.641 (S_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: -542.880966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.880966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.001762 (E_RNA)
where:
Base-Base interactions energy: -373.726
where: short stacking energy: -149.797
Base-Backbone interact. energy: -0.930
local terms energy: -169.346309
where:
bonds (distance) C4'-P energy: -34.918
bonds (distance) P-C4' energy: -33.567
flat angles C4'-P-C4' energy: -34.729
flat angles P-C4'-P energy: -24.038
tors. eta vs tors. theta energy: -42.095
Dist. restrs. and SS energy: 1.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -529.008577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.008577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.389863 (E_RNA)
where:
Base-Base interactions energy: -363.418
where: short stacking energy: -152.892
Base-Backbone interact. energy: -0.508
local terms energy: -165.463701
where:
bonds (distance) C4'-P energy: -30.079
bonds (distance) P-C4' energy: -31.707
flat angles C4'-P-C4' energy: -37.865
flat angles P-C4'-P energy: -21.233
tors. eta vs tors. theta energy: -44.579
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: 3, replica: 8
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -511.536841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.536841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.660504 (E_RNA)
where:
Base-Base interactions energy: -359.634
where: short stacking energy: -151.536
Base-Backbone interact. energy: -0.727
local terms energy: -151.299375
where:
bonds (distance) C4'-P energy: -17.623
bonds (distance) P-C4' energy: -28.923
flat angles C4'-P-C4' energy: -37.958
flat angles P-C4'-P energy: -20.109
tors. eta vs tors. theta energy: -46.686
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -515.324275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.324275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.637259 (E_RNA)
where:
Base-Base interactions energy: -352.445
where: short stacking energy: -147.738
Base-Backbone interact. energy: 0.378
local terms energy: -163.570149
where:
bonds (distance) C4'-P energy: -35.863
bonds (distance) P-C4' energy: -33.222
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -17.837
tors. eta vs tors. theta energy: -43.164
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: 9
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -483.342504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.342504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.585392 (E_RNA)
where:
Base-Base interactions energy: -333.764
where: short stacking energy: -133.179
Base-Backbone interact. energy: -0.585
local terms energy: -149.236514
where:
bonds (distance) C4'-P energy: -32.798
bonds (distance) P-C4' energy: -28.360
flat angles C4'-P-C4' energy: -29.013
flat angles P-C4'-P energy: -20.364
tors. eta vs tors. theta energy: -38.702
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: 4
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -471.923469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.923469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.498313 (E_RNA)
where:
Base-Base interactions energy: -332.215
where: short stacking energy: -134.281
Base-Backbone interact. energy: -0.429
local terms energy: -139.854117
where:
bonds (distance) C4'-P energy: -30.860
bonds (distance) P-C4' energy: -28.048
flat angles C4'-P-C4' energy: -34.484
flat angles P-C4'-P energy: -15.281
tors. eta vs tors. theta energy: -31.181
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: 7, replica: 1
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -439.773263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.773263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.358077 (E_RNA)
where:
Base-Base interactions energy: -310.298
where: short stacking energy: -110.080
Base-Backbone interact. energy: 0.419
local terms energy: -130.478823
where:
bonds (distance) C4'-P energy: -30.679
bonds (distance) P-C4' energy: -33.288
flat angles C4'-P-C4' energy: -26.940
flat angles P-C4'-P energy: -18.729
tors. eta vs tors. theta energy: -20.843
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -456.889974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.889974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.142065 (E_RNA)
where:
Base-Base interactions energy: -314.008
where: short stacking energy: -112.109
Base-Backbone interact. energy: -0.802
local terms energy: -142.332511
where:
bonds (distance) C4'-P energy: -33.406
bonds (distance) P-C4' energy: -27.617
flat angles C4'-P-C4' energy: -27.043
flat angles P-C4'-P energy: -22.064
tors. eta vs tors. theta energy: -32.203
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: 5
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -413.262692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.262692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.644576 (E_RNA)
where:
Base-Base interactions energy: -289.102
where: short stacking energy: -110.723
Base-Backbone interact. energy: -0.208
local terms energy: -124.335394
where:
bonds (distance) C4'-P energy: -25.087
bonds (distance) P-C4' energy: -31.349
flat angles C4'-P-C4' energy: -30.364
flat angles P-C4'-P energy: -7.357
tors. eta vs tors. theta energy: -30.179
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: 10, replica: 10
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -445.656467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.656467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.207261 (E_RNA)
where:
Base-Base interactions energy: -312.078
where: short stacking energy: -107.765
Base-Backbone interact. energy: -0.498
local terms energy: -133.631689
where:
bonds (distance) C4'-P energy: -22.013
bonds (distance) P-C4' energy: -35.433
flat angles C4'-P-C4' energy: -35.445
flat angles P-C4'-P energy: -9.415
tors. eta vs tors. theta energy: -31.325
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: 6
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -538.073358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.073358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.748116 (E_RNA)
where:
Base-Base interactions energy: -372.906
where: short stacking energy: -154.480
Base-Backbone interact. energy: -0.492
local terms energy: -165.350251
where:
bonds (distance) C4'-P energy: -30.779
bonds (distance) P-C4' energy: -34.083
flat angles C4'-P-C4' energy: -32.209
flat angles P-C4'-P energy: -23.265
tors. eta vs tors. theta energy: -45.015
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: 2, replica: 7
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -531.118273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.118273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.231518 (E_RNA)
where:
Base-Base interactions energy: -368.104
where: short stacking energy: -154.580
Base-Backbone interact. energy: -1.451
local terms energy: -161.676245
where:
bonds (distance) C4'-P energy: -35.447
bonds (distance) P-C4' energy: -33.512
flat angles C4'-P-C4' energy: -37.786
flat angles P-C4'-P energy: -17.519
tors. eta vs tors. theta energy: -37.412
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: 3
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -527.905164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.905164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.561417 (E_RNA)
where:
Base-Base interactions energy: -373.711
where: short stacking energy: -150.207
Base-Backbone interact. energy: -0.507
local terms energy: -154.343156
where:
bonds (distance) C4'-P energy: -27.877
bonds (distance) P-C4' energy: -32.746
flat angles C4'-P-C4' energy: -31.783
flat angles P-C4'-P energy: -18.064
tors. eta vs tors. theta energy: -43.874
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -502.906132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.906132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.146473 (E_RNA)
where:
Base-Base interactions energy: -348.093
where: short stacking energy: -147.509
Base-Backbone interact. energy: -1.207
local terms energy: -153.846397
where:
bonds (distance) C4'-P energy: -24.871
bonds (distance) P-C4' energy: -35.362
flat angles C4'-P-C4' energy: -33.426
flat angles P-C4'-P energy: -18.600
tors. eta vs tors. theta energy: -41.588
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: 4
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -501.783367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.783367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.155957 (E_RNA)
where:
Base-Base interactions energy: -343.127
where: short stacking energy: -147.110
Base-Backbone interact. energy: -1.048
local terms energy: -157.981591
where:
bonds (distance) C4'-P energy: -24.881
bonds (distance) P-C4' energy: -26.364
flat angles C4'-P-C4' energy: -37.233
flat angles P-C4'-P energy: -25.181
tors. eta vs tors. theta energy: -44.323
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -474.144890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.144890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.473897 (E_RNA)
where:
Base-Base interactions energy: -330.117
where: short stacking energy: -134.696
Base-Backbone interact. energy: -1.085
local terms energy: -143.272184
where:
bonds (distance) C4'-P energy: -27.385
bonds (distance) P-C4' energy: -29.878
flat angles C4'-P-C4' energy: -28.695
flat angles P-C4'-P energy: -19.926
tors. eta vs tors. theta energy: -37.388
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: 7, replica: 2
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -457.766662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.766662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.029413 (E_RNA)
where:
Base-Base interactions energy: -318.766
where: short stacking energy: -118.822
Base-Backbone interact. energy: 0.021
local terms energy: -139.284026
where:
bonds (distance) C4'-P energy: -26.937
bonds (distance) P-C4' energy: -31.748
flat angles C4'-P-C4' energy: -29.444
flat angles P-C4'-P energy: -15.840
tors. eta vs tors. theta energy: -35.314
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: 1
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -442.583179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.583179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.761132 (E_RNA)
where:
Base-Base interactions energy: -313.695
where: short stacking energy: -120.787
Base-Backbone interact. energy: -0.865
local terms energy: -128.201210
where:
bonds (distance) C4'-P energy: -27.504
bonds (distance) P-C4' energy: -26.675
flat angles C4'-P-C4' energy: -26.653
flat angles P-C4'-P energy: -16.387
tors. eta vs tors. theta energy: -30.982
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: 9, replica: 10
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -440.021770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.021770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.440377 (E_RNA)
where:
Base-Base interactions energy: -311.818
where: short stacking energy: -129.164
Base-Backbone interact. energy: -0.888
local terms energy: -127.734184
where:
bonds (distance) C4'-P energy: -23.836
bonds (distance) P-C4' energy: -27.049
flat angles C4'-P-C4' energy: -30.163
flat angles P-C4'-P energy: -18.067
tors. eta vs tors. theta energy: -28.619
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -393.526029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.526029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.463877 (E_RNA)
where:
Base-Base interactions energy: -264.490
where: short stacking energy: -93.031
Base-Backbone interact. energy: -0.292
local terms energy: -129.682334
where:
bonds (distance) C4'-P energy: -27.514
bonds (distance) P-C4' energy: -25.427
flat angles C4'-P-C4' energy: -30.413
flat angles P-C4'-P energy: -19.470
tors. eta vs tors. theta energy: -26.859
Dist. restrs. and SS energy: 0.938 (S_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: -540.988473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.988473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.450017 (E_RNA)
where:
Base-Base interactions energy: -366.309
where: short stacking energy: -161.348
Base-Backbone interact. energy: -0.102
local terms energy: -175.039284
where:
bonds (distance) C4'-P energy: -37.754
bonds (distance) P-C4' energy: -32.356
flat angles C4'-P-C4' energy: -37.606
flat angles P-C4'-P energy: -22.395
tors. eta vs tors. theta energy: -44.928
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: 2, replica: 3
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -522.925102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.925102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.790615 (E_RNA)
where:
Base-Base interactions energy: -360.191
where: short stacking energy: -136.885
Base-Backbone interact. energy: -0.429
local terms energy: -163.171238
where:
bonds (distance) C4'-P energy: -29.236
bonds (distance) P-C4' energy: -36.517
flat angles C4'-P-C4' energy: -33.813
flat angles P-C4'-P energy: -26.168
tors. eta vs tors. theta energy: -37.437
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: 7
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -513.682323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.682323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.939050 (E_RNA)
where:
Base-Base interactions energy: -359.052
where: short stacking energy: -153.666
Base-Backbone interact. energy: 1.876
local terms energy: -156.763131
where:
bonds (distance) C4'-P energy: -28.493
bonds (distance) P-C4' energy: -32.813
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -24.000
tors. eta vs tors. theta energy: -39.678
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: 347
Temperature: 1.050000
Total energy: -507.261888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.261888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.580401 (E_RNA)
where:
Base-Base interactions energy: -348.628
where: short stacking energy: -139.243
Base-Backbone interact. energy: -0.028
local terms energy: -158.924442
where:
bonds (distance) C4'-P energy: -26.478
bonds (distance) P-C4' energy: -33.557
flat angles C4'-P-C4' energy: -34.961
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -43.923
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: 5, replica: 8
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -516.488280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.488280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.800303 (E_RNA)
where:
Base-Base interactions energy: -354.615
where: short stacking energy: -148.795
Base-Backbone interact. energy: -0.396
local terms energy: -161.789907
where:
bonds (distance) C4'-P energy: -30.594
bonds (distance) P-C4' energy: -33.034
flat angles C4'-P-C4' energy: -33.837
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -43.522
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: 2
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -481.966867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.966867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.180987 (E_RNA)
where:
Base-Base interactions energy: -334.221
where: short stacking energy: -140.771
Base-Backbone interact. energy: -0.810
local terms energy: -147.150562
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -33.934
flat angles C4'-P-C4' energy: -32.684
flat angles P-C4'-P energy: -13.880
tors. eta vs tors. theta energy: -38.312
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: 9
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -460.724471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.724471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.112677 (E_RNA)
where:
Base-Base interactions energy: -324.182
where: short stacking energy: -131.622
Base-Backbone interact. energy: -0.523
local terms energy: -136.407876
where:
bonds (distance) C4'-P energy: -28.288
bonds (distance) P-C4' energy: -34.021
flat angles C4'-P-C4' energy: -30.955
flat angles P-C4'-P energy: -14.096
tors. eta vs tors. theta energy: -29.048
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -440.561780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.561780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.832351 (E_RNA)
where:
Base-Base interactions energy: -299.984
where: short stacking energy: -106.748
Base-Backbone interact. energy: -0.912
local terms energy: -139.936561
where:
bonds (distance) C4'-P energy: -30.411
bonds (distance) P-C4' energy: -26.222
flat angles C4'-P-C4' energy: -25.289
flat angles P-C4'-P energy: -24.384
tors. eta vs tors. theta energy: -33.630
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -438.774703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.774703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.524403 (E_RNA)
where:
Base-Base interactions energy: -304.999
where: short stacking energy: -120.972
Base-Backbone interact. energy: 0.829
local terms energy: -135.354481
where:
bonds (distance) C4'-P energy: -18.259
bonds (distance) P-C4' energy: -24.569
flat angles C4'-P-C4' energy: -35.592
flat angles P-C4'-P energy: -19.619
tors. eta vs tors. theta energy: -37.316
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: 347
Temperature: 1.350000
Total energy: -397.384896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.384896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.930157 (E_RNA)
where:
Base-Base interactions energy: -276.196
where: short stacking energy: -111.374
Base-Backbone interact. energy: 0.525
local terms energy: -122.258935
where:
bonds (distance) C4'-P energy: -15.477
bonds (distance) P-C4' energy: -30.099
flat angles C4'-P-C4' energy: -24.340
flat angles P-C4'-P energy: -21.874
tors. eta vs tors. theta energy: -30.469
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -539.719569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.719569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.193628 (E_RNA)
where:
Base-Base interactions energy: -368.786
where: short stacking energy: -150.783
Base-Backbone interact. energy: -0.737
local terms energy: -170.670506
where:
bonds (distance) C4'-P energy: -32.776
bonds (distance) P-C4' energy: -29.267
flat angles C4'-P-C4' energy: -37.063
flat angles P-C4'-P energy: -26.486
tors. eta vs tors. theta energy: -45.079
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: 6
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -534.111785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.111785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.437937 (E_RNA)
where:
Base-Base interactions energy: -355.068
where: short stacking energy: -141.995
Base-Backbone interact. energy: -1.430
local terms energy: -177.940210
where:
bonds (distance) C4'-P energy: -33.762
bonds (distance) P-C4' energy: -36.065
flat angles C4'-P-C4' energy: -36.761
flat angles P-C4'-P energy: -28.615
tors. eta vs tors. theta energy: -42.737
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: 7
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -524.352461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.352461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.668969 (E_RNA)
where:
Base-Base interactions energy: -358.936
where: short stacking energy: -153.165
Base-Backbone interact. energy: -0.743
local terms energy: -164.989687
where:
bonds (distance) C4'-P energy: -34.916
bonds (distance) P-C4' energy: -30.481
flat angles C4'-P-C4' energy: -34.331
flat angles P-C4'-P energy: -21.999
tors. eta vs tors. theta energy: -43.263
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: 4, replica: 4
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -506.481425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.481425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.629425 (E_RNA)
where:
Base-Base interactions energy: -343.760
where: short stacking energy: -148.394
Base-Backbone interact. energy: -1.265
local terms energy: -161.605003
where:
bonds (distance) C4'-P energy: -27.207
bonds (distance) P-C4' energy: -29.105
flat angles C4'-P-C4' energy: -40.671
flat angles P-C4'-P energy: -18.271
tors. eta vs tors. theta energy: -46.350
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: 8
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -511.170991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.170991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.667669 (E_RNA)
where:
Base-Base interactions energy: -357.851
where: short stacking energy: -149.685
Base-Backbone interact. energy: -0.523
local terms energy: -153.293727
where:
bonds (distance) C4'-P energy: -29.273
bonds (distance) P-C4' energy: -29.133
flat angles C4'-P-C4' energy: -32.784
flat angles P-C4'-P energy: -19.367
tors. eta vs tors. theta energy: -42.736
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: 6, replica: 2
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -498.396318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.396318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.906682 (E_RNA)
where:
Base-Base interactions energy: -339.628
where: short stacking energy: -144.702
Base-Backbone interact. energy: -0.706
local terms energy: -158.572728
where:
bonds (distance) C4'-P energy: -30.668
bonds (distance) P-C4' energy: -36.194
flat angles C4'-P-C4' energy: -29.861
flat angles P-C4'-P energy: -17.632
tors. eta vs tors. theta energy: -44.218
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -463.109572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.109572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.428328 (E_RNA)
where:
Base-Base interactions energy: -327.643
where: short stacking energy: -124.911
Base-Backbone interact. energy: -0.962
local terms energy: -134.822971
where:
bonds (distance) C4'-P energy: -32.086
bonds (distance) P-C4' energy: -28.797
flat angles C4'-P-C4' energy: -30.315
flat angles P-C4'-P energy: -16.583
tors. eta vs tors. theta energy: -27.042
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -429.443034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.443034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.953031 (E_RNA)
where:
Base-Base interactions energy: -311.020
where: short stacking energy: -105.289
Base-Backbone interact. energy: 1.804
local terms energy: -120.737225
where:
bonds (distance) C4'-P energy: -24.081
bonds (distance) P-C4' energy: -36.575
flat angles C4'-P-C4' energy: -19.156
flat angles P-C4'-P energy: -15.905
tors. eta vs tors. theta energy: -25.020
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: 9, replica: 10
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -445.014020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.014020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.920388 (E_RNA)
where:
Base-Base interactions energy: -301.725
where: short stacking energy: -121.510
Base-Backbone interact. energy: -1.305
local terms energy: -142.890578
where:
bonds (distance) C4'-P energy: -28.805
bonds (distance) P-C4' energy: -31.142
flat angles C4'-P-C4' energy: -32.465
flat angles P-C4'-P energy: -18.184
tors. eta vs tors. theta energy: -32.294
Dist. restrs. and SS energy: 0.906 (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: 5
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -393.473344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.473344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.358296 (E_RNA)
where:
Base-Base interactions energy: -280.883
where: short stacking energy: -108.890
Base-Backbone interact. energy: -0.366
local terms energy: -113.108967
where:
bonds (distance) C4'-P energy: -30.508
bonds (distance) P-C4' energy: -23.663
flat angles C4'-P-C4' energy: -20.858
flat angles P-C4'-P energy: -12.244
tors. eta vs tors. theta energy: -25.836
Dist. restrs. and SS energy: 0.885 (S_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: 349
Temperature: 0.900000
Total energy: -540.559551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.559551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.985178 (E_RNA)
where:
Base-Base interactions energy: -370.983
where: short stacking energy: -159.667
Base-Backbone interact. energy: 0.180
local terms energy: -170.182242
where:
bonds (distance) C4'-P energy: -33.253
bonds (distance) P-C4' energy: -36.373
flat angles C4'-P-C4' energy: -38.492
flat angles P-C4'-P energy: -18.907
tors. eta vs tors. theta energy: -43.158
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: 2, replica: 7
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -538.724640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.724640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.914351 (E_RNA)
where:
Base-Base interactions energy: -369.471
where: short stacking energy: -154.744
Base-Backbone interact. energy: -1.835
local terms energy: -167.608634
where:
bonds (distance) C4'-P energy: -33.656
bonds (distance) P-C4' energy: -32.857
flat angles C4'-P-C4' energy: -36.238
flat angles P-C4'-P energy: -22.788
tors. eta vs tors. theta energy: -42.069
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -516.225929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.225929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.692128 (E_RNA)
where:
Base-Base interactions energy: -352.894
where: short stacking energy: -136.572
Base-Backbone interact. energy: -0.171
local terms energy: -163.626535
where:
bonds (distance) C4'-P energy: -29.029
bonds (distance) P-C4' energy: -37.300
flat angles C4'-P-C4' energy: -36.707
flat angles P-C4'-P energy: -21.294
tors. eta vs tors. theta energy: -39.297
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: 4, replica: 8
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -518.087064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.087064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.386499 (E_RNA)
where:
Base-Base interactions energy: -365.222
where: short stacking energy: -151.256
Base-Backbone interact. energy: 1.538
local terms energy: -154.702638
where:
bonds (distance) C4'-P energy: -24.396
bonds (distance) P-C4' energy: -33.428
flat angles C4'-P-C4' energy: -36.144
flat angles P-C4'-P energy: -23.199
tors. eta vs tors. theta energy: -37.535
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -497.117645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.117645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.247465 (E_RNA)
where:
Base-Base interactions energy: -339.337
where: short stacking energy: -143.062
Base-Backbone interact. energy: -1.548
local terms energy: -156.362082
where:
bonds (distance) C4'-P energy: -29.993
bonds (distance) P-C4' energy: -28.424
flat angles C4'-P-C4' energy: -35.669
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -39.576
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -462.878071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.878071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.082619 (E_RNA)
where:
Base-Base interactions energy: -328.013
where: short stacking energy: -135.381
Base-Backbone interact. energy: -1.126
local terms energy: -133.943685
where:
bonds (distance) C4'-P energy: -34.116
bonds (distance) P-C4' energy: -24.792
flat angles C4'-P-C4' energy: -24.159
flat angles P-C4'-P energy: -16.897
tors. eta vs tors. theta energy: -33.979
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -478.252692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.252692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.139018 (E_RNA)
where:
Base-Base interactions energy: -324.488
where: short stacking energy: -131.753
Base-Backbone interact. energy: -1.061
local terms energy: -153.589577
where:
bonds (distance) C4'-P energy: -27.293
bonds (distance) P-C4' energy: -31.203
flat angles C4'-P-C4' energy: -37.262
flat angles P-C4'-P energy: -18.709
tors. eta vs tors. theta energy: -39.123
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: 8, replica: 1
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -442.816210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.816210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.056507 (E_RNA)
where:
Base-Base interactions energy: -304.371
where: short stacking energy: -113.716
Base-Backbone interact. energy: -0.814
local terms energy: -137.870937
where:
bonds (distance) C4'-P energy: -29.134
bonds (distance) P-C4' energy: -31.810
flat angles C4'-P-C4' energy: -34.224
flat angles P-C4'-P energy: -11.807
tors. eta vs tors. theta energy: -30.896
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: 10
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -437.862818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.862818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.888970 (E_RNA)
where:
Base-Base interactions energy: -301.648
where: short stacking energy: -103.520
Base-Backbone interact. energy: -0.850
local terms energy: -136.391075
where:
bonds (distance) C4'-P energy: -29.411
bonds (distance) P-C4' energy: -27.256
flat angles C4'-P-C4' energy: -27.076
flat angles P-C4'-P energy: -25.964
tors. eta vs tors. theta energy: -26.684
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: 349
Temperature: 1.350000
Total energy: -391.817885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.817885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.553851 (E_RNA)
where:
Base-Base interactions energy: -284.411
where: short stacking energy: -103.636
Base-Backbone interact. energy: -0.498
local terms energy: -107.644603
where:
bonds (distance) C4'-P energy: -15.736
bonds (distance) P-C4' energy: -20.046
flat angles C4'-P-C4' energy: -25.448
flat angles P-C4'-P energy: -16.258
tors. eta vs tors. theta energy: -30.157
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -538.801462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.801462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.279153 (E_RNA)
where:
Base-Base interactions energy: -366.942
where: short stacking energy: -143.652
Base-Backbone interact. energy: -0.416
local terms energy: -171.921893
where:
bonds (distance) C4'-P energy: -36.927
bonds (distance) P-C4' energy: -34.265
flat angles C4'-P-C4' energy: -32.934
flat angles P-C4'-P energy: -25.938
tors. eta vs tors. theta energy: -41.858
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: 2, replica: 3
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -543.410926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.410926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.617616 (E_RNA)
where:
Base-Base interactions energy: -374.621
where: short stacking energy: -156.737
Base-Backbone interact. energy: -0.622
local terms energy: -168.374169
where:
bonds (distance) C4'-P energy: -34.163
bonds (distance) P-C4' energy: -33.157
flat angles C4'-P-C4' energy: -36.506
flat angles P-C4'-P energy: -21.901
tors. eta vs tors. theta energy: -42.648
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: 6
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -521.651461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.651461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.289785 (E_RNA)
where:
Base-Base interactions energy: -361.571
where: short stacking energy: -146.873
Base-Backbone interact. energy: 0.426
local terms energy: -161.144946
where:
bonds (distance) C4'-P energy: -29.931
bonds (distance) P-C4' energy: -36.138
flat angles C4'-P-C4' energy: -35.993
flat angles P-C4'-P energy: -18.770
tors. eta vs tors. theta energy: -40.313
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: 4, replica: 8
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -522.199241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.199241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.513168 (E_RNA)
where:
Base-Base interactions energy: -362.523
where: short stacking energy: -157.501
Base-Backbone interact. energy: -0.523
local terms energy: -159.467494
where:
bonds (distance) C4'-P energy: -35.930
bonds (distance) P-C4' energy: -30.293
flat angles C4'-P-C4' energy: -33.118
flat angles P-C4'-P energy: -21.161
tors. eta vs tors. theta energy: -38.965
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -485.247726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.247726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.433944 (E_RNA)
where:
Base-Base interactions energy: -340.749
where: short stacking energy: -132.814
Base-Backbone interact. energy: -0.849
local terms energy: -143.835269
where:
bonds (distance) C4'-P energy: -32.217
bonds (distance) P-C4' energy: -28.046
flat angles C4'-P-C4' energy: -31.773
flat angles P-C4'-P energy: -18.393
tors. eta vs tors. theta energy: -33.406
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -482.079176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.079176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.875879 (E_RNA)
where:
Base-Base interactions energy: -336.667
where: short stacking energy: -130.185
Base-Backbone interact. energy: 1.713
local terms energy: -147.921495
where:
bonds (distance) C4'-P energy: -23.171
bonds (distance) P-C4' energy: -24.853
flat angles C4'-P-C4' energy: -35.227
flat angles P-C4'-P energy: -23.510
tors. eta vs tors. theta energy: -41.161
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: 7, replica: 1
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -472.814368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.814368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.209421 (E_RNA)
where:
Base-Base interactions energy: -335.767
where: short stacking energy: -127.328
Base-Backbone interact. energy: 1.458
local terms energy: -138.900730
where:
bonds (distance) C4'-P energy: -28.946
bonds (distance) P-C4' energy: -31.219
flat angles C4'-P-C4' energy: -26.318
flat angles P-C4'-P energy: -18.974
tors. eta vs tors. theta energy: -33.444
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: 8, replica: 2
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -465.025397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.025397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.383794 (E_RNA)
where:
Base-Base interactions energy: -320.421
where: short stacking energy: -125.156
Base-Backbone interact. energy: -0.371
local terms energy: -144.592463
where:
bonds (distance) C4'-P energy: -29.003
bonds (distance) P-C4' energy: -29.446
flat angles C4'-P-C4' energy: -34.804
flat angles P-C4'-P energy: -17.477
tors. eta vs tors. theta energy: -33.863
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -461.401287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.401287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.438819 (E_RNA)
where:
Base-Base interactions energy: -332.299
where: short stacking energy: -132.343
Base-Backbone interact. energy: -0.938
local terms energy: -129.201195
where:
bonds (distance) C4'-P energy: -21.129
bonds (distance) P-C4' energy: -21.531
flat angles C4'-P-C4' energy: -32.966
flat angles P-C4'-P energy: -19.282
tors. eta vs tors. theta energy: -34.293
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -404.922013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.922013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.175900 (E_RNA)
where:
Base-Base interactions energy: -258.361
where: short stacking energy: -95.842
Base-Backbone interact. energy: 0.512
local terms energy: -148.327645
where:
bonds (distance) C4'-P energy: -32.809
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -33.388
flat angles P-C4'-P energy: -20.735
tors. eta vs tors. theta energy: -33.116
Dist. restrs. and SS energy: 1.254 (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: 7
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -544.540649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.540649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.688359 (E_RNA)
where:
Base-Base interactions energy: -371.852
where: short stacking energy: -148.051
Base-Backbone interact. energy: -1.155
local terms energy: -171.681837
where:
bonds (distance) C4'-P energy: -29.612
bonds (distance) P-C4' energy: -36.529
flat angles C4'-P-C4' energy: -34.680
flat angles P-C4'-P energy: -23.783
tors. eta vs tors. theta energy: -47.079
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: 351
Temperature: 0.950000
Total energy: -543.764226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.764226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.647810 (E_RNA)
where:
Base-Base interactions energy: -373.963
where: short stacking energy: -155.269
Base-Backbone interact. energy: -1.068
local terms energy: -169.616301
where:
bonds (distance) C4'-P energy: -30.403
bonds (distance) P-C4' energy: -37.336
flat angles C4'-P-C4' energy: -39.744
flat angles P-C4'-P energy: -20.383
tors. eta vs tors. theta energy: -41.750
Dist. restrs. and SS energy: 0.884 (S_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: 351
Temperature: 1.000000
Total energy: -532.723495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.723495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.261908 (E_RNA)
where:
Base-Base interactions energy: -368.175
where: short stacking energy: -148.127
Base-Backbone interact. energy: -0.696
local terms energy: -165.390594
where:
bonds (distance) C4'-P energy: -31.453
bonds (distance) P-C4' energy: -32.838
flat angles C4'-P-C4' energy: -38.279
flat angles P-C4'-P energy: -19.679
tors. eta vs tors. theta energy: -43.143
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: 4, replica: 9
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -497.647223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.647223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.228097 (E_RNA)
where:
Base-Base interactions energy: -344.411
where: short stacking energy: -139.831
Base-Backbone interact. energy: -0.925
local terms energy: -152.891583
where:
bonds (distance) C4'-P energy: -29.849
bonds (distance) P-C4' energy: -27.734
flat angles C4'-P-C4' energy: -34.786
flat angles P-C4'-P energy: -22.693
tors. eta vs tors. theta energy: -37.831
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -496.099377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.099377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.646517 (E_RNA)
where:
Base-Base interactions energy: -341.926
where: short stacking energy: -135.725
Base-Backbone interact. energy: -0.825
local terms energy: -153.895496
where:
bonds (distance) C4'-P energy: -28.116
bonds (distance) P-C4' energy: -30.527
flat angles C4'-P-C4' energy: -34.024
flat angles P-C4'-P energy: -18.460
tors. eta vs tors. theta energy: -42.769
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: 6, replica: 1
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -471.064552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.064552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.663513 (E_RNA)
where:
Base-Base interactions energy: -340.379
where: short stacking energy: -133.479
Base-Backbone interact. energy: 1.769
local terms energy: -133.053444
where:
bonds (distance) C4'-P energy: -29.344
bonds (distance) P-C4' energy: -24.348
flat angles C4'-P-C4' energy: -29.498
flat angles P-C4'-P energy: -15.089
tors. eta vs tors. theta energy: -34.775
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: 7, replica: 4
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -459.019190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.019190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.617125 (E_RNA)
where:
Base-Base interactions energy: -307.146
where: short stacking energy: -122.901
Base-Backbone interact. energy: -1.435
local terms energy: -151.035558
where:
bonds (distance) C4'-P energy: -28.846
bonds (distance) P-C4' energy: -33.167
flat angles C4'-P-C4' energy: -37.284
flat angles P-C4'-P energy: -17.818
tors. eta vs tors. theta energy: -33.921
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: 8, replica: 10
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -466.829246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.829246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.933536 (E_RNA)
where:
Base-Base interactions energy: -336.202
where: short stacking energy: -127.566
Base-Backbone interact. energy: -0.514
local terms energy: -131.217263
where:
bonds (distance) C4'-P energy: -20.566
bonds (distance) P-C4' energy: -28.579
flat angles C4'-P-C4' energy: -25.416
flat angles P-C4'-P energy: -16.828
tors. eta vs tors. theta energy: -39.828
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: 9, replica: 2
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -448.969673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.969673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.502999 (E_RNA)
where:
Base-Base interactions energy: -321.751
where: short stacking energy: -125.260
Base-Backbone interact. energy: 0.235
local terms energy: -127.987405
where:
bonds (distance) C4'-P energy: -31.398
bonds (distance) P-C4' energy: -22.733
flat angles C4'-P-C4' energy: -24.944
flat angles P-C4'-P energy: -18.192
tors. eta vs tors. theta energy: -30.721
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -399.893249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.893249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.444378 (E_RNA)
where:
Base-Base interactions energy: -282.761
where: short stacking energy: -103.835
Base-Backbone interact. energy: 1.086
local terms energy: -118.769605
where:
bonds (distance) C4'-P energy: -26.800
bonds (distance) P-C4' energy: -22.538
flat angles C4'-P-C4' energy: -27.179
flat angles P-C4'-P energy: -16.762
tors. eta vs tors. theta energy: -25.490
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: 7
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -538.659885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.659885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.083176 (E_RNA)
where:
Base-Base interactions energy: -364.402
where: short stacking energy: -157.971
Base-Backbone interact. energy: 0.580
local terms energy: -175.260602
where:
bonds (distance) C4'-P energy: -35.697
bonds (distance) P-C4' energy: -30.928
flat angles C4'-P-C4' energy: -39.019
flat angles P-C4'-P energy: -26.164
tors. eta vs tors. theta energy: -43.453
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -549.372119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.372119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.681951 (E_RNA)
where:
Base-Base interactions energy: -389.074
where: short stacking energy: -151.338
Base-Backbone interact. energy: -0.288
local terms energy: -160.319995
where:
bonds (distance) C4'-P energy: -28.858
bonds (distance) P-C4' energy: -30.694
flat angles C4'-P-C4' energy: -35.928
flat angles P-C4'-P energy: -21.152
tors. eta vs tors. theta energy: -43.688
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -525.691670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.691670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.105243 (E_RNA)
where:
Base-Base interactions energy: -360.201
where: short stacking energy: -148.236
Base-Backbone interact. energy: -1.946
local terms energy: -163.957931
where:
bonds (distance) C4'-P energy: -37.598
bonds (distance) P-C4' energy: -26.610
flat angles C4'-P-C4' energy: -34.797
flat angles P-C4'-P energy: -17.770
tors. eta vs tors. theta energy: -47.184
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: 4, replica: 9
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -496.676778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.676778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.043044 (E_RNA)
where:
Base-Base interactions energy: -358.899
where: short stacking energy: -151.682
Base-Backbone interact. energy: -0.352
local terms energy: -137.791515
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -33.662
flat angles C4'-P-C4' energy: -27.687
flat angles P-C4'-P energy: -13.516
tors. eta vs tors. theta energy: -38.824
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: 5, replica: 8
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -498.214020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.214020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.364938 (E_RNA)
where:
Base-Base interactions energy: -342.192
where: short stacking energy: -134.266
Base-Backbone interact. energy: 2.889
local terms energy: -159.062459
where:
bonds (distance) C4'-P energy: -31.016
bonds (distance) P-C4' energy: -35.424
flat angles C4'-P-C4' energy: -33.174
flat angles P-C4'-P energy: -16.792
tors. eta vs tors. theta energy: -42.656
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -467.301138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.301138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.537878 (E_RNA)
where:
Base-Base interactions energy: -329.462
where: short stacking energy: -124.973
Base-Backbone interact. energy: 0.063
local terms energy: -138.138439
where:
bonds (distance) C4'-P energy: -25.831
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -33.353
flat angles P-C4'-P energy: -19.377
tors. eta vs tors. theta energy: -29.696
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: 10
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -476.754227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.754227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.054964 (E_RNA)
where:
Base-Base interactions energy: -337.235
where: short stacking energy: -150.782
Base-Backbone interact. energy: 2.181
local terms energy: -142.001490
where:
bonds (distance) C4'-P energy: -33.892
bonds (distance) P-C4' energy: -24.187
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -12.384
tors. eta vs tors. theta energy: -40.941
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -461.008469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.008469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.419316 (E_RNA)
where:
Base-Base interactions energy: -313.297
where: short stacking energy: -122.322
Base-Backbone interact. energy: -0.468
local terms energy: -147.654861
where:
bonds (distance) C4'-P energy: -26.884
bonds (distance) P-C4' energy: -27.396
flat angles C4'-P-C4' energy: -37.291
flat angles P-C4'-P energy: -22.040
tors. eta vs tors. theta energy: -34.044
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: 9, replica: 2
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -455.547329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.547329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.335968 (E_RNA)
where:
Base-Base interactions energy: -328.041
where: short stacking energy: -135.602
Base-Backbone interact. energy: -0.762
local terms energy: -127.532402
where:
bonds (distance) C4'-P energy: -18.008
bonds (distance) P-C4' energy: -28.520
flat angles C4'-P-C4' energy: -27.140
flat angles P-C4'-P energy: -17.415
tors. eta vs tors. theta energy: -36.449
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: 10, replica: 5
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -400.886750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.886750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.110922 (E_RNA)
where:
Base-Base interactions energy: -277.854
where: short stacking energy: -107.173
Base-Backbone interact. energy: 0.055
local terms energy: -123.311108
where:
bonds (distance) C4'-P energy: -28.801
bonds (distance) P-C4' energy: -27.151
flat angles C4'-P-C4' energy: -27.648
flat angles P-C4'-P energy: -10.511
tors. eta vs tors. theta energy: -29.200
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: 1, replica: 7
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -541.283029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.283029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.641670 (E_RNA)
where:
Base-Base interactions energy: -382.494
where: short stacking energy: -164.700
Base-Backbone interact. energy: -1.171
local terms energy: -157.976522
where:
bonds (distance) C4'-P energy: -27.552
bonds (distance) P-C4' energy: -34.861
flat angles C4'-P-C4' energy: -28.033
flat angles P-C4'-P energy: -20.370
tors. eta vs tors. theta energy: -47.161
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: 2, replica: 3
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -525.463495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.463495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.762913 (E_RNA)
where:
Base-Base interactions energy: -354.327
where: short stacking energy: -144.360
Base-Backbone interact. energy: -1.079
local terms energy: -170.357686
where:
bonds (distance) C4'-P energy: -33.043
bonds (distance) P-C4' energy: -39.169
flat angles C4'-P-C4' energy: -36.271
flat angles P-C4'-P energy: -22.084
tors. eta vs tors. theta energy: -39.791
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -534.590229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.590229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.959297 (E_RNA)
where:
Base-Base interactions energy: -376.697
where: short stacking energy: -151.961
Base-Backbone interact. energy: -0.332
local terms energy: -157.930675
where:
bonds (distance) C4'-P energy: -35.440
bonds (distance) P-C4' energy: -31.114
flat angles C4'-P-C4' energy: -31.820
flat angles P-C4'-P energy: -20.407
tors. eta vs tors. theta energy: -39.149
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: 4, replica: 8
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -505.916070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.916070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.009187 (E_RNA)
where:
Base-Base interactions energy: -350.504
where: short stacking energy: -136.062
Base-Backbone interact. energy: -0.307
local terms energy: -155.197566
where:
bonds (distance) C4'-P energy: -34.907
bonds (distance) P-C4' energy: -26.862
flat angles C4'-P-C4' energy: -31.961
flat angles P-C4'-P energy: -23.936
tors. eta vs tors. theta energy: -37.532
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -485.930045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.930045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.241778 (E_RNA)
where:
Base-Base interactions energy: -328.429
where: short stacking energy: -133.969
Base-Backbone interact. energy: 0.534
local terms energy: -158.346441
where:
bonds (distance) C4'-P energy: -30.428
bonds (distance) P-C4' energy: -33.694
flat angles C4'-P-C4' energy: -35.856
flat angles P-C4'-P energy: -23.463
tors. eta vs tors. theta energy: -34.905
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: 10
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -484.211938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.211938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.585566 (E_RNA)
where:
Base-Base interactions energy: -325.838
where: short stacking energy: -139.053
Base-Backbone interact. energy: -0.705
local terms energy: -158.042773
where:
bonds (distance) C4'-P energy: -30.743
bonds (distance) P-C4' energy: -31.518
flat angles C4'-P-C4' energy: -33.833
flat angles P-C4'-P energy: -20.237
tors. eta vs tors. theta energy: -41.711
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: 7, replica: 1
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -479.332647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.332647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.674651 (E_RNA)
where:
Base-Base interactions energy: -334.549
where: short stacking energy: -123.996
Base-Backbone interact. energy: -0.282
local terms energy: -144.843892
where:
bonds (distance) C4'-P energy: -32.555
bonds (distance) P-C4' energy: -33.057
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -17.323
tors. eta vs tors. theta energy: -31.161
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -457.218267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.218267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.671524 (E_RNA)
where:
Base-Base interactions energy: -320.289
where: short stacking energy: -123.310
Base-Backbone interact. energy: -0.980
local terms energy: -136.403048
where:
bonds (distance) C4'-P energy: -21.368
bonds (distance) P-C4' energy: -21.483
flat angles C4'-P-C4' energy: -34.907
flat angles P-C4'-P energy: -22.000
tors. eta vs tors. theta energy: -36.644
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -445.711934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.711934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.924386 (E_RNA)
where:
Base-Base interactions energy: -312.954
where: short stacking energy: -126.783
Base-Backbone interact. energy: -0.195
local terms energy: -132.775180
where:
bonds (distance) C4'-P energy: -24.770
bonds (distance) P-C4' energy: -30.346
flat angles C4'-P-C4' energy: -32.072
flat angles P-C4'-P energy: -10.006
tors. eta vs tors. theta energy: -35.581
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -412.152179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.152179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.458084 (E_RNA)
where:
Base-Base interactions energy: -288.697
where: short stacking energy: -112.819
Base-Backbone interact. energy: 0.628
local terms energy: -124.389205
where:
bonds (distance) C4'-P energy: -21.320
bonds (distance) P-C4' energy: -28.277
flat angles C4'-P-C4' energy: -28.007
flat angles P-C4'-P energy: -18.009
tors. eta vs tors. theta energy: -28.776
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -544.954447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.954447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.537463 (E_RNA)
where:
Base-Base interactions energy: -369.944
where: short stacking energy: -152.061
Base-Backbone interact. energy: -0.521
local terms energy: -175.072332
where:
bonds (distance) C4'-P energy: -34.571
bonds (distance) P-C4' energy: -36.820
flat angles C4'-P-C4' energy: -33.495
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -46.297
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -534.495425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.495425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.402702 (E_RNA)
where:
Base-Base interactions energy: -364.150
where: short stacking energy: -150.809
Base-Backbone interact. energy: -0.550
local terms energy: -170.703606
where:
bonds (distance) C4'-P energy: -30.390
bonds (distance) P-C4' energy: -38.658
flat angles C4'-P-C4' energy: -36.657
flat angles P-C4'-P energy: -20.393
tors. eta vs tors. theta energy: -44.606
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -518.845461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.845461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.915079 (E_RNA)
where:
Base-Base interactions energy: -356.099
where: short stacking energy: -151.568
Base-Backbone interact. energy: -0.971
local terms energy: -161.845207
where:
bonds (distance) C4'-P energy: -28.010
bonds (distance) P-C4' energy: -35.504
flat angles C4'-P-C4' energy: -33.534
flat angles P-C4'-P energy: -20.667
tors. eta vs tors. theta energy: -44.130
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -513.060892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.060892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.187091 (E_RNA)
where:
Base-Base interactions energy: -364.577
where: short stacking energy: -149.857
Base-Backbone interact. energy: -0.513
local terms energy: -148.097238
where:
bonds (distance) C4'-P energy: -29.781
bonds (distance) P-C4' energy: -27.881
flat angles C4'-P-C4' energy: -32.158
flat angles P-C4'-P energy: -17.737
tors. eta vs tors. theta energy: -40.540
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: 5, replica: 9
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -493.283898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.283898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.730424 (E_RNA)
where:
Base-Base interactions energy: -338.715
where: short stacking energy: -136.011
Base-Backbone interact. energy: -1.026
local terms energy: -153.988876
where:
bonds (distance) C4'-P energy: -30.640
bonds (distance) P-C4' energy: -31.487
flat angles C4'-P-C4' energy: -34.611
flat angles P-C4'-P energy: -23.785
tors. eta vs tors. theta energy: -33.466
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: 10
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -489.885405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.885405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.525989 (E_RNA)
where:
Base-Base interactions energy: -340.301
where: short stacking energy: -134.091
Base-Backbone interact. energy: -1.342
local terms energy: -148.883627
where:
bonds (distance) C4'-P energy: -28.392
bonds (distance) P-C4' energy: -29.488
flat angles C4'-P-C4' energy: -30.452
flat angles P-C4'-P energy: -16.969
tors. eta vs tors. theta energy: -43.583
Dist. restrs. and SS energy: 0.641 (S_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: 354
Temperature: 1.200000
Total energy: -471.045467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.045467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.238448 (E_RNA)
where:
Base-Base interactions energy: -335.527
where: short stacking energy: -133.481
Base-Backbone interact. energy: -0.237
local terms energy: -135.474880
where:
bonds (distance) C4'-P energy: -28.189
bonds (distance) P-C4' energy: -33.641
flat angles C4'-P-C4' energy: -23.159
flat angles P-C4'-P energy: -17.155
tors. eta vs tors. theta energy: -33.331
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: 8, replica: 2
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -471.795818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.795818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.488871 (E_RNA)
where:
Base-Base interactions energy: -332.091
where: short stacking energy: -123.811
Base-Backbone interact. energy: -0.145
local terms energy: -140.252517
where:
bonds (distance) C4'-P energy: -25.357
bonds (distance) P-C4' energy: -30.800
flat angles C4'-P-C4' energy: -34.292
flat angles P-C4'-P energy: -16.404
tors. eta vs tors. theta energy: -33.399
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -432.850518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.850518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.232746 (E_RNA)
where:
Base-Base interactions energy: -299.502
where: short stacking energy: -122.186
Base-Backbone interact. energy: 0.126
local terms energy: -133.856651
where:
bonds (distance) C4'-P energy: -28.518
bonds (distance) P-C4' energy: -20.415
flat angles C4'-P-C4' energy: -31.355
flat angles P-C4'-P energy: -20.329
tors. eta vs tors. theta energy: -33.239
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: 10, replica: 4
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -412.744940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.744940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.881330 (E_RNA)
where:
Base-Base interactions energy: -294.605
where: short stacking energy: -110.861
Base-Backbone interact. energy: -0.811
local terms energy: -117.465798
where:
bonds (distance) C4'-P energy: -25.403
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -25.790
flat angles P-C4'-P energy: -11.847
tors. eta vs tors. theta energy: -25.112
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -558.748656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.748656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.292686 (E_RNA)
where:
Base-Base interactions energy: -384.796
where: short stacking energy: -160.472
Base-Backbone interact. energy: -0.573
local terms energy: -173.924357
where:
bonds (distance) C4'-P energy: -34.940
bonds (distance) P-C4' energy: -31.876
flat angles C4'-P-C4' energy: -38.748
flat angles P-C4'-P energy: -24.440
tors. eta vs tors. theta energy: -43.921
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: 2, replica: 3
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -531.945456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.945456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.166471 (E_RNA)
where:
Base-Base interactions energy: -370.894
where: short stacking energy: -154.926
Base-Backbone interact. energy: -0.864
local terms energy: -160.408428
where:
bonds (distance) C4'-P energy: -23.759
bonds (distance) P-C4' energy: -36.393
flat angles C4'-P-C4' energy: -32.885
flat angles P-C4'-P energy: -25.682
tors. eta vs tors. theta energy: -41.690
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: 8
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -517.124864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.124864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.243486 (E_RNA)
where:
Base-Base interactions energy: -360.188
where: short stacking energy: -151.714
Base-Backbone interact. energy: -0.569
local terms energy: -156.486509
where:
bonds (distance) C4'-P energy: -30.137
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -34.587
flat angles P-C4'-P energy: -20.060
tors. eta vs tors. theta energy: -42.886
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: 9
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -496.840111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.840111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.017258 (E_RNA)
where:
Base-Base interactions energy: -349.165
where: short stacking energy: -137.411
Base-Backbone interact. energy: -0.741
local terms energy: -147.110949
where:
bonds (distance) C4'-P energy: -25.954
bonds (distance) P-C4' energy: -33.707
flat angles C4'-P-C4' energy: -32.108
flat angles P-C4'-P energy: -18.144
tors. eta vs tors. theta energy: -37.198
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -500.753497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.753497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.371506 (E_RNA)
where:
Base-Base interactions energy: -341.207
where: short stacking energy: -130.138
Base-Backbone interact. energy: -1.363
local terms energy: -158.801542
where:
bonds (distance) C4'-P energy: -30.461
bonds (distance) P-C4' energy: -34.326
flat angles C4'-P-C4' energy: -34.542
flat angles P-C4'-P energy: -21.663
tors. eta vs tors. theta energy: -37.810
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -491.964139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.964139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.617371 (E_RNA)
where:
Base-Base interactions energy: -341.548
where: short stacking energy: -141.056
Base-Backbone interact. energy: -0.737
local terms energy: -150.331744
where:
bonds (distance) C4'-P energy: -29.331
bonds (distance) P-C4' energy: -33.263
flat angles C4'-P-C4' energy: -32.316
flat angles P-C4'-P energy: -16.349
tors. eta vs tors. theta energy: -39.073
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -492.962897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.962897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.290751 (E_RNA)
where:
Base-Base interactions energy: -340.231
where: short stacking energy: -133.945
Base-Backbone interact. energy: -0.550
local terms energy: -153.509828
where:
bonds (distance) C4'-P energy: -29.008
bonds (distance) P-C4' energy: -24.999
flat angles C4'-P-C4' energy: -38.037
flat angles P-C4'-P energy: -20.212
tors. eta vs tors. theta energy: -41.255
Dist. restrs. and SS energy: 1.328 (S_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: 355
Temperature: 1.250000
Total energy: -447.458403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.458403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.384345 (E_RNA)
where:
Base-Base interactions energy: -308.496
where: short stacking energy: -122.261
Base-Backbone interact. energy: -0.911
local terms energy: -138.977131
where:
bonds (distance) C4'-P energy: -21.383
bonds (distance) P-C4' energy: -31.597
flat angles C4'-P-C4' energy: -32.752
flat angles P-C4'-P energy: -21.567
tors. eta vs tors. theta energy: -31.677
Dist. restrs. and SS energy: 0.926 (S_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: 355
Temperature: 1.300000
Total energy: -457.820896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.820896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.641511 (E_RNA)
where:
Base-Base interactions energy: -309.759
where: short stacking energy: -122.972
Base-Backbone interact. energy: -1.904
local terms energy: -146.978951
where:
bonds (distance) C4'-P energy: -23.404
bonds (distance) P-C4' energy: -30.120
flat angles C4'-P-C4' energy: -34.803
flat angles P-C4'-P energy: -21.107
tors. eta vs tors. theta energy: -37.544
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: 10, replica: 4
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -412.784973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.784973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.895494 (E_RNA)
where:
Base-Base interactions energy: -286.584
where: short stacking energy: -108.073
Base-Backbone interact. energy: -2.998
local terms energy: -123.313516
where:
bonds (distance) C4'-P energy: -25.879
bonds (distance) P-C4' energy: -22.999
flat angles C4'-P-C4' energy: -27.827
flat angles P-C4'-P energy: -19.116
tors. eta vs tors. theta energy: -27.493
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -546.957397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.957397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.464686 (E_RNA)
where:
Base-Base interactions energy: -376.844
where: short stacking energy: -157.201
Base-Backbone interact. energy: 0.070
local terms energy: -170.690602
where:
bonds (distance) C4'-P energy: -30.055
bonds (distance) P-C4' energy: -31.062
flat angles C4'-P-C4' energy: -39.279
flat angles P-C4'-P energy: -25.625
tors. eta vs tors. theta energy: -44.669
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: 2, replica: 3
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -530.652599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.652599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.195015 (E_RNA)
where:
Base-Base interactions energy: -368.707
where: short stacking energy: -135.446
Base-Backbone interact. energy: -0.293
local terms energy: -163.195877
where:
bonds (distance) C4'-P energy: -30.257
bonds (distance) P-C4' energy: -35.401
flat angles C4'-P-C4' energy: -34.216
flat angles P-C4'-P energy: -24.491
tors. eta vs tors. theta energy: -38.830
Dist. restrs. and SS energy: 1.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -509.425233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.425233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.635921 (E_RNA)
where:
Base-Base interactions energy: -336.594
where: short stacking energy: -149.623
Base-Backbone interact. energy: -0.430
local terms energy: -172.611456
where:
bonds (distance) C4'-P energy: -30.465
bonds (distance) P-C4' energy: -37.181
flat angles C4'-P-C4' energy: -40.976
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -41.593
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: 9
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -510.833523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.833523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.386795 (E_RNA)
where:
Base-Base interactions energy: -352.648
where: short stacking energy: -149.595
Base-Backbone interact. energy: -0.450
local terms energy: -158.288914
where:
bonds (distance) C4'-P energy: -27.016
bonds (distance) P-C4' energy: -37.016
flat angles C4'-P-C4' energy: -32.597
flat angles P-C4'-P energy: -20.809
tors. eta vs tors. theta energy: -40.850
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: 5, replica: 6
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -509.633243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.633243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.543368 (E_RNA)
where:
Base-Base interactions energy: -365.511
where: short stacking energy: -140.500
Base-Backbone interact. energy: -0.832
local terms energy: -144.200248
where:
bonds (distance) C4'-P energy: -32.981
bonds (distance) P-C4' energy: -25.574
flat angles C4'-P-C4' energy: -28.335
flat angles P-C4'-P energy: -18.191
tors. eta vs tors. theta energy: -39.119
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: 6, replica: 1
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -479.340753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.340753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.843894 (E_RNA)
where:
Base-Base interactions energy: -327.212
where: short stacking energy: -130.720
Base-Backbone interact. energy: -1.128
local terms energy: -151.504380
where:
bonds (distance) C4'-P energy: -30.144
bonds (distance) P-C4' energy: -33.094
flat angles C4'-P-C4' energy: -32.648
flat angles P-C4'-P energy: -19.718
tors. eta vs tors. theta energy: -35.900
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: 5
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -487.665831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.665831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.019225 (E_RNA)
where:
Base-Base interactions energy: -334.406
where: short stacking energy: -138.737
Base-Backbone interact. energy: -0.979
local terms energy: -152.633751
where:
bonds (distance) C4'-P energy: -31.392
bonds (distance) P-C4' energy: -34.601
flat angles C4'-P-C4' energy: -30.586
flat angles P-C4'-P energy: -16.815
tors. eta vs tors. theta energy: -39.241
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: 10
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -457.400766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.400766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.857052 (E_RNA)
where:
Base-Base interactions energy: -319.214
where: short stacking energy: -120.400
Base-Backbone interact. energy: -1.963
local terms energy: -136.680003
where:
bonds (distance) C4'-P energy: -32.250
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -26.485
flat angles P-C4'-P energy: -16.088
tors. eta vs tors. theta energy: -33.798
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: 9, replica: 2
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -434.644964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.644964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.895150 (E_RNA)
where:
Base-Base interactions energy: -317.615
where: short stacking energy: -112.736
Base-Backbone interact. energy: 1.329
local terms energy: -119.608808
where:
bonds (distance) C4'-P energy: -25.143
bonds (distance) P-C4' energy: -26.944
flat angles C4'-P-C4' energy: -26.874
flat angles P-C4'-P energy: -9.858
tors. eta vs tors. theta energy: -30.790
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -423.835765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.835765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.145821 (E_RNA)
where:
Base-Base interactions energy: -295.339
where: short stacking energy: -116.196
Base-Backbone interact. energy: -0.984
local terms energy: -127.822634
where:
bonds (distance) C4'-P energy: -23.527
bonds (distance) P-C4' energy: -32.017
flat angles C4'-P-C4' energy: -23.146
flat angles P-C4'-P energy: -19.438
tors. eta vs tors. theta energy: -29.694
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: 1, replica: 7
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -550.186631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.186631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.488364 (E_RNA)
where:
Base-Base interactions energy: -376.973
where: short stacking energy: -164.469
Base-Backbone interact. energy: -0.287
local terms energy: -173.228770
where:
bonds (distance) C4'-P energy: -31.753
bonds (distance) P-C4' energy: -35.148
flat angles C4'-P-C4' energy: -38.039
flat angles P-C4'-P energy: -23.381
tors. eta vs tors. theta energy: -44.908
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: 3
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -530.581096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.581096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.078859 (E_RNA)
where:
Base-Base interactions energy: -374.645
where: short stacking energy: -134.653
Base-Backbone interact. energy: 0.382
local terms energy: -156.815982
where:
bonds (distance) C4'-P energy: -32.940
bonds (distance) P-C4' energy: -28.778
flat angles C4'-P-C4' energy: -32.286
flat angles P-C4'-P energy: -23.551
tors. eta vs tors. theta energy: -39.261
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: 3, replica: 8
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -519.100676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.100676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.397057 (E_RNA)
where:
Base-Base interactions energy: -369.783
where: short stacking energy: -149.656
Base-Backbone interact. energy: -0.659
local terms energy: -148.955860
where:
bonds (distance) C4'-P energy: -28.457
bonds (distance) P-C4' energy: -36.182
flat angles C4'-P-C4' energy: -32.791
flat angles P-C4'-P energy: -18.733
tors. eta vs tors. theta energy: -32.792
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: 9
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -500.641971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.641971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.877914 (E_RNA)
where:
Base-Base interactions energy: -355.926
where: short stacking energy: -144.296
Base-Backbone interact. energy: 1.290
local terms energy: -146.242196
where:
bonds (distance) C4'-P energy: -23.768
bonds (distance) P-C4' energy: -28.481
flat angles C4'-P-C4' energy: -32.984
flat angles P-C4'-P energy: -17.218
tors. eta vs tors. theta energy: -43.790
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: 6
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -499.201942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.201942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.977285 (E_RNA)
where:
Base-Base interactions energy: -349.113
where: short stacking energy: -146.708
Base-Backbone interact. energy: 0.933
local terms energy: -151.797636
where:
bonds (distance) C4'-P energy: -28.646
bonds (distance) P-C4' energy: -33.406
flat angles C4'-P-C4' energy: -33.368
flat angles P-C4'-P energy: -17.682
tors. eta vs tors. theta energy: -38.696
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: 6, replica: 1
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -478.374450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.374450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.868942 (E_RNA)
where:
Base-Base interactions energy: -323.877
where: short stacking energy: -143.558
Base-Backbone interact. energy: 2.988
local terms energy: -157.979913
where:
bonds (distance) C4'-P energy: -28.667
bonds (distance) P-C4' energy: -32.775
flat angles C4'-P-C4' energy: -31.187
flat angles P-C4'-P energy: -26.742
tors. eta vs tors. theta energy: -38.609
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: 7, replica: 5
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -472.078893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.078893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.540135 (E_RNA)
where:
Base-Base interactions energy: -334.272
where: short stacking energy: -134.405
Base-Backbone interact. energy: -0.161
local terms energy: -138.107709
where:
bonds (distance) C4'-P energy: -31.303
bonds (distance) P-C4' energy: -23.126
flat angles C4'-P-C4' energy: -34.448
flat angles P-C4'-P energy: -16.074
tors. eta vs tors. theta energy: -33.158
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: 2
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -446.440469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.440469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.261916 (E_RNA)
where:
Base-Base interactions energy: -307.176
where: short stacking energy: -116.363
Base-Backbone interact. energy: 1.642
local terms energy: -141.728163
where:
bonds (distance) C4'-P energy: -26.867
bonds (distance) P-C4' energy: -34.206
flat angles C4'-P-C4' energy: -27.836
flat angles P-C4'-P energy: -19.154
tors. eta vs tors. theta energy: -33.666
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -444.405901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.405901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.014162 (E_RNA)
where:
Base-Base interactions energy: -311.319
where: short stacking energy: -117.880
Base-Backbone interact. energy: -0.560
local terms energy: -133.134860
where:
bonds (distance) C4'-P energy: -24.584
bonds (distance) P-C4' energy: -26.366
flat angles C4'-P-C4' energy: -25.626
flat angles P-C4'-P energy: -23.410
tors. eta vs tors. theta energy: -33.148
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: 10, replica: 4
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -423.011931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.011931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.432939 (E_RNA)
where:
Base-Base interactions energy: -303.110
where: short stacking energy: -119.377
Base-Backbone interact. energy: 0.184
local terms energy: -121.506900
where:
bonds (distance) C4'-P energy: -25.363
bonds (distance) P-C4' energy: -20.047
flat angles C4'-P-C4' energy: -27.152
flat angles P-C4'-P energy: -14.993
tors. eta vs tors. theta energy: -33.951
Dist. restrs. and SS energy: 1.421 (S_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: -532.938485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.938485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.742451 (E_RNA)
where:
Base-Base interactions energy: -370.985
where: short stacking energy: -145.186
Base-Backbone interact. energy: -1.516
local terms energy: -161.240779
where:
bonds (distance) C4'-P energy: -26.350
bonds (distance) P-C4' energy: -34.045
flat angles C4'-P-C4' energy: -35.965
flat angles P-C4'-P energy: -24.552
tors. eta vs tors. theta energy: -40.329
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: 2, replica: 7
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -511.500381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.500381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.834601 (E_RNA)
where:
Base-Base interactions energy: -363.324
where: short stacking energy: -132.854
Base-Backbone interact. energy: -0.901
local terms energy: -147.608881
where:
bonds (distance) C4'-P energy: -29.242
bonds (distance) P-C4' energy: -31.671
flat angles C4'-P-C4' energy: -31.974
flat angles P-C4'-P energy: -21.730
tors. eta vs tors. theta energy: -32.991
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: 8
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -517.828910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.828910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.153901 (E_RNA)
where:
Base-Base interactions energy: -361.406
where: short stacking energy: -140.376
Base-Backbone interact. energy: -1.493
local terms energy: -155.255661
where:
bonds (distance) C4'-P energy: -31.921
bonds (distance) P-C4' energy: -22.198
flat angles C4'-P-C4' energy: -34.574
flat angles P-C4'-P energy: -23.507
tors. eta vs tors. theta energy: -43.055
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: 9
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -496.114568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.114568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.339047 (E_RNA)
where:
Base-Base interactions energy: -336.710
where: short stacking energy: -139.553
Base-Backbone interact. energy: -0.230
local terms energy: -159.399433
where:
bonds (distance) C4'-P energy: -30.364
bonds (distance) P-C4' energy: -27.583
flat angles C4'-P-C4' energy: -37.806
flat angles P-C4'-P energy: -24.257
tors. eta vs tors. theta energy: -39.390
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -499.769852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.769852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.525421 (E_RNA)
where:
Base-Base interactions energy: -353.496
where: short stacking energy: -146.370
Base-Backbone interact. energy: -0.052
local terms energy: -146.977532
where:
bonds (distance) C4'-P energy: -18.034
bonds (distance) P-C4' energy: -32.965
flat angles C4'-P-C4' energy: -38.413
flat angles P-C4'-P energy: -19.058
tors. eta vs tors. theta energy: -38.508
Dist. restrs. and SS energy: 0.756 (S_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: 358
Temperature: 1.150000
Total energy: -481.202178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.202178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.681965 (E_RNA)
where:
Base-Base interactions energy: -331.825
where: short stacking energy: -128.626
Base-Backbone interact. energy: -3.524
local terms energy: -146.333179
where:
bonds (distance) C4'-P energy: -32.189
bonds (distance) P-C4' energy: -29.381
flat angles C4'-P-C4' energy: -31.929
flat angles P-C4'-P energy: -22.478
tors. eta vs tors. theta energy: -30.356
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: 2
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -456.973111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.973111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.422678 (E_RNA)
where:
Base-Base interactions energy: -332.058
where: short stacking energy: -128.053
Base-Backbone interact. energy: 0.953
local terms energy: -126.317211
where:
bonds (distance) C4'-P energy: -23.217
bonds (distance) P-C4' energy: -26.456
flat angles C4'-P-C4' energy: -25.272
flat angles P-C4'-P energy: -17.266
tors. eta vs tors. theta energy: -34.106
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: 8, replica: 5
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -431.719459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.719459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.311238 (E_RNA)
where:
Base-Base interactions energy: -297.346
where: short stacking energy: -112.773
Base-Backbone interact. energy: -0.445
local terms energy: -134.520616
where:
bonds (distance) C4'-P energy: -23.063
bonds (distance) P-C4' energy: -33.957
flat angles C4'-P-C4' energy: -33.867
flat angles P-C4'-P energy: -12.793
tors. eta vs tors. theta energy: -30.840
Dist. restrs. and SS energy: 0.592 (S_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: -453.383386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.383386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.667131 (E_RNA)
where:
Base-Base interactions energy: -323.129
where: short stacking energy: -120.092
Base-Backbone interact. energy: -0.659
local terms energy: -129.879813
where:
bonds (distance) C4'-P energy: -20.355
bonds (distance) P-C4' energy: -23.444
flat angles C4'-P-C4' energy: -28.424
flat angles P-C4'-P energy: -23.055
tors. eta vs tors. theta energy: -34.602
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: 10, replica: 4
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -438.368291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.368291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.982354 (E_RNA)
where:
Base-Base interactions energy: -320.106
where: short stacking energy: -125.845
Base-Backbone interact. energy: -0.141
local terms energy: -118.735384
where:
bonds (distance) C4'-P energy: -17.633
bonds (distance) P-C4' energy: -27.568
flat angles C4'-P-C4' energy: -24.067
flat angles P-C4'-P energy: -15.883
tors. eta vs tors. theta energy: -33.584
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: 3
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -535.689201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.689201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.915649 (E_RNA)
where:
Base-Base interactions energy: -375.148
where: short stacking energy: -151.837
Base-Backbone interact. energy: -0.674
local terms energy: -160.094388
where:
bonds (distance) C4'-P energy: -32.267
bonds (distance) P-C4' energy: -29.683
flat angles C4'-P-C4' energy: -31.731
flat angles P-C4'-P energy: -25.675
tors. eta vs tors. theta energy: -40.738
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: 2, replica: 8
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -509.822074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.822074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.050794 (E_RNA)
where:
Base-Base interactions energy: -358.474
where: short stacking energy: -146.147
Base-Backbone interact. energy: 0.482
local terms energy: -152.058239
where:
bonds (distance) C4'-P energy: -29.394
bonds (distance) P-C4' energy: -28.919
flat angles C4'-P-C4' energy: -33.640
flat angles P-C4'-P energy: -19.882
tors. eta vs tors. theta energy: -40.223
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -519.543335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.543335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.818071 (E_RNA)
where:
Base-Base interactions energy: -358.025
where: short stacking energy: -148.082
Base-Backbone interact. energy: -0.740
local terms energy: -161.053524
where:
bonds (distance) C4'-P energy: -28.510
bonds (distance) P-C4' energy: -30.686
flat angles C4'-P-C4' energy: -38.798
flat angles P-C4'-P energy: -23.677
tors. eta vs tors. theta energy: -39.382
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: 9
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -500.322438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.322438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.491313 (E_RNA)
where:
Base-Base interactions energy: -357.731
where: short stacking energy: -139.639
Base-Backbone interact. energy: -0.006
local terms energy: -142.754618
where:
bonds (distance) C4'-P energy: -26.236
bonds (distance) P-C4' energy: -31.375
flat angles C4'-P-C4' energy: -33.298
flat angles P-C4'-P energy: -15.085
tors. eta vs tors. theta energy: -36.760
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -493.860172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.860172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.187809 (E_RNA)
where:
Base-Base interactions energy: -337.030
where: short stacking energy: -135.802
Base-Backbone interact. energy: -0.152
local terms energy: -157.005559
where:
bonds (distance) C4'-P energy: -26.329
bonds (distance) P-C4' energy: -24.758
flat angles C4'-P-C4' energy: -39.713
flat angles P-C4'-P energy: -22.796
tors. eta vs tors. theta energy: -43.409
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: 6, replica: 6
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -481.682945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.682945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.949763 (E_RNA)
where:
Base-Base interactions energy: -339.146
where: short stacking energy: -134.196
Base-Backbone interact. energy: -1.378
local terms energy: -141.425765
where:
bonds (distance) C4'-P energy: -26.276
bonds (distance) P-C4' energy: -30.264
flat angles C4'-P-C4' energy: -31.506
flat angles P-C4'-P energy: -16.455
tors. eta vs tors. theta energy: -36.926
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -469.277238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.277238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.718378 (E_RNA)
where:
Base-Base interactions energy: -336.440
where: short stacking energy: -137.566
Base-Backbone interact. energy: -1.524
local terms energy: -132.755153
where:
bonds (distance) C4'-P energy: -27.633
bonds (distance) P-C4' energy: -19.295
flat angles C4'-P-C4' energy: -33.186
flat angles P-C4'-P energy: -16.779
tors. eta vs tors. theta energy: -35.862
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -455.076630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.076630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.471068 (E_RNA)
where:
Base-Base interactions energy: -322.215
where: short stacking energy: -123.167
Base-Backbone interact. energy: -1.386
local terms energy: -131.870821
where:
bonds (distance) C4'-P energy: -24.035
bonds (distance) P-C4' energy: -25.351
flat angles C4'-P-C4' energy: -26.375
flat angles P-C4'-P energy: -22.825
tors. eta vs tors. theta energy: -33.286
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: 5
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -414.867635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.867635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.141903 (E_RNA)
where:
Base-Base interactions energy: -287.935
where: short stacking energy: -105.656
Base-Backbone interact. energy: -0.010
local terms energy: -127.196713
where:
bonds (distance) C4'-P energy: -24.577
bonds (distance) P-C4' energy: -28.794
flat angles C4'-P-C4' energy: -31.521
flat angles P-C4'-P energy: -19.048
tors. eta vs tors. theta energy: -23.256
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: 10, replica: 4
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -433.374951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.374951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.730714 (E_RNA)
where:
Base-Base interactions energy: -309.813
where: short stacking energy: -117.983
Base-Backbone interact. energy: -1.290
local terms energy: -122.627297
where:
bonds (distance) C4'-P energy: -24.731
bonds (distance) P-C4' energy: -22.838
flat angles C4'-P-C4' energy: -30.027
flat angles P-C4'-P energy: -9.732
tors. eta vs tors. theta energy: -35.300
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -541.865081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.865081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.146164 (E_RNA)
where:
Base-Base interactions energy: -364.667
where: short stacking energy: -153.948
Base-Backbone interact. energy: -1.235
local terms energy: -176.243386
where:
bonds (distance) C4'-P energy: -34.207
bonds (distance) P-C4' energy: -35.021
flat angles C4'-P-C4' energy: -34.448
flat angles P-C4'-P energy: -26.322
tors. eta vs tors. theta energy: -46.246
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -515.790903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.790903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.879015 (E_RNA)
where:
Base-Base interactions energy: -365.050
where: short stacking energy: -142.554
Base-Backbone interact. energy: -0.432
local terms energy: -150.396868
where:
bonds (distance) C4'-P energy: -24.269
bonds (distance) P-C4' energy: -30.556
flat angles C4'-P-C4' energy: -38.905
flat angles P-C4'-P energy: -18.040
tors. eta vs tors. theta energy: -38.626
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: 9
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -508.404726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.404726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.059235 (E_RNA)
where:
Base-Base interactions energy: -351.023
where: short stacking energy: -142.049
Base-Backbone interact. energy: -1.623
local terms energy: -156.413206
where:
bonds (distance) C4'-P energy: -27.411
bonds (distance) P-C4' energy: -36.238
flat angles C4'-P-C4' energy: -36.698
flat angles P-C4'-P energy: -19.699
tors. eta vs tors. theta energy: -36.367
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -500.567052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.567052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.783529 (E_RNA)
where:
Base-Base interactions energy: -341.373
where: short stacking energy: -125.268
Base-Backbone interact. energy: 0.504
local terms energy: -159.915037
where:
bonds (distance) C4'-P energy: -31.476
bonds (distance) P-C4' energy: -35.636
flat angles C4'-P-C4' energy: -31.953
flat angles P-C4'-P energy: -24.876
tors. eta vs tors. theta energy: -35.974
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -500.904118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.904118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.051546 (E_RNA)
where:
Base-Base interactions energy: -356.711
where: short stacking energy: -139.539
Base-Backbone interact. energy: 1.395
local terms energy: -145.735007
where:
bonds (distance) C4'-P energy: -28.947
bonds (distance) P-C4' energy: -24.843
flat angles C4'-P-C4' energy: -35.143
flat angles P-C4'-P energy: -21.529
tors. eta vs tors. theta energy: -35.273
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: 6
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -472.584115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.584115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.985809 (E_RNA)
where:
Base-Base interactions energy: -331.293
where: short stacking energy: -137.504
Base-Backbone interact. energy: 0.488
local terms energy: -142.179936
where:
bonds (distance) C4'-P energy: -29.015
bonds (distance) P-C4' energy: -20.248
flat angles C4'-P-C4' energy: -37.654
flat angles P-C4'-P energy: -15.831
tors. eta vs tors. theta energy: -39.431
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -478.273527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.273527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.669007 (E_RNA)
where:
Base-Base interactions energy: -326.895
where: short stacking energy: -129.971
Base-Backbone interact. energy: -1.321
local terms energy: -150.453200
where:
bonds (distance) C4'-P energy: -26.542
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -34.954
flat angles P-C4'-P energy: -20.074
tors. eta vs tors. theta energy: -39.519
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: 8, replica: 2
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -460.848606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.848606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.348614 (E_RNA)
where:
Base-Base interactions energy: -327.044
where: short stacking energy: -121.668
Base-Backbone interact. energy: -1.111
local terms energy: -133.193205
where:
bonds (distance) C4'-P energy: -22.589
bonds (distance) P-C4' energy: -24.831
flat angles C4'-P-C4' energy: -28.988
flat angles P-C4'-P energy: -25.799
tors. eta vs tors. theta energy: -30.986
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: 9, replica: 4
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -451.323731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.323731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.208196 (E_RNA)
where:
Base-Base interactions energy: -326.691
where: short stacking energy: -129.713
Base-Backbone interact. energy: 4.605
local terms energy: -130.121610
where:
bonds (distance) C4'-P energy: -27.504
bonds (distance) P-C4' energy: -32.582
flat angles C4'-P-C4' energy: -23.217
flat angles P-C4'-P energy: -19.951
tors. eta vs tors. theta energy: -26.869
Dist. restrs. and SS energy: 0.884 (S_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: 360
Temperature: 1.350000
Total energy: -407.811146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.811146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.298898 (E_RNA)
where:
Base-Base interactions energy: -282.232
where: short stacking energy: -107.016
Base-Backbone interact. energy: 0.863
local terms energy: -126.929305
where:
bonds (distance) C4'-P energy: -23.319
bonds (distance) P-C4' energy: -30.310
flat angles C4'-P-C4' energy: -28.667
flat angles P-C4'-P energy: -20.004
tors. eta vs tors. theta energy: -24.629
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: 3
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -538.877359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.877359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.183846 (E_RNA)
where:
Base-Base interactions energy: -359.341
where: short stacking energy: -147.889
Base-Backbone interact. energy: -0.594
local terms energy: -179.248583
where:
bonds (distance) C4'-P energy: -38.128
bonds (distance) P-C4' energy: -33.155
flat angles C4'-P-C4' energy: -39.032
flat angles P-C4'-P energy: -24.220
tors. eta vs tors. theta energy: -44.713
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: 8
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -524.887956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.887956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.044675 (E_RNA)
where:
Base-Base interactions energy: -377.004
where: short stacking energy: -143.212
Base-Backbone interact. energy: -0.506
local terms energy: -147.534067
where:
bonds (distance) C4'-P energy: -36.236
bonds (distance) P-C4' energy: -26.172
flat angles C4'-P-C4' energy: -34.098
flat angles P-C4'-P energy: -15.815
tors. eta vs tors. theta energy: -35.213
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -499.582133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.582133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.360717 (E_RNA)
where:
Base-Base interactions energy: -341.504
where: short stacking energy: -142.252
Base-Backbone interact. energy: -0.599
local terms energy: -158.257652
where:
bonds (distance) C4'-P energy: -36.674
bonds (distance) P-C4' energy: -30.188
flat angles C4'-P-C4' energy: -33.792
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -35.554
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -507.905701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.905701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.574228 (E_RNA)
where:
Base-Base interactions energy: -359.324
where: short stacking energy: -130.167
Base-Backbone interact. energy: -1.308
local terms energy: -147.942718
where:
bonds (distance) C4'-P energy: -28.445
bonds (distance) P-C4' energy: -30.663
flat angles C4'-P-C4' energy: -32.150
flat angles P-C4'-P energy: -20.833
tors. eta vs tors. theta energy: -35.852
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: 5, replica: 1
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -481.704974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.704974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.878707 (E_RNA)
where:
Base-Base interactions energy: -333.357
where: short stacking energy: -131.102
Base-Backbone interact. energy: -0.852
local terms energy: -147.669670
where:
bonds (distance) C4'-P energy: -27.843
bonds (distance) P-C4' energy: -30.547
flat angles C4'-P-C4' energy: -36.315
flat angles P-C4'-P energy: -21.038
tors. eta vs tors. theta energy: -31.926
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: 10
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -483.547522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.547522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.010470 (E_RNA)
where:
Base-Base interactions energy: -341.084
where: short stacking energy: -136.939
Base-Backbone interact. energy: -1.153
local terms energy: -141.773942
where:
bonds (distance) C4'-P energy: -19.423
bonds (distance) P-C4' energy: -33.127
flat angles C4'-P-C4' energy: -26.579
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -39.056
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: 7, replica: 6
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -452.578580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.578580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.122927 (E_RNA)
where:
Base-Base interactions energy: -312.741
where: short stacking energy: -118.472
Base-Backbone interact. energy: -1.298
local terms energy: -140.083981
where:
bonds (distance) C4'-P energy: -25.914
bonds (distance) P-C4' energy: -30.761
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -17.663
tors. eta vs tors. theta energy: -33.193
Dist. restrs. and SS energy: 1.544 (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: 2
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -468.469516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.469516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.259018 (E_RNA)
where:
Base-Base interactions energy: -323.329
where: short stacking energy: -129.630
Base-Backbone interact. energy: -2.585
local terms energy: -143.345019
where:
bonds (distance) C4'-P energy: -23.263
bonds (distance) P-C4' energy: -26.762
flat angles C4'-P-C4' energy: -36.063
flat angles P-C4'-P energy: -19.371
tors. eta vs tors. theta energy: -37.886
Dist. restrs. and SS energy: 0.790 (S_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: 361
Temperature: 1.300000
Total energy: -449.528535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.528535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.525106 (E_RNA)
where:
Base-Base interactions energy: -319.290
where: short stacking energy: -126.006
Base-Backbone interact. energy: -0.641
local terms energy: -130.593274
where:
bonds (distance) C4'-P energy: -25.376
bonds (distance) P-C4' energy: -30.827
flat angles C4'-P-C4' energy: -26.172
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -28.546
Dist. restrs. and SS energy: 0.997 (S_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: 361
Temperature: 1.350000
Total energy: -391.639220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.639220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.054591 (E_RNA)
where:
Base-Base interactions energy: -268.717
where: short stacking energy: -92.496
Base-Backbone interact. energy: -0.175
local terms energy: -123.163069
where:
bonds (distance) C4'-P energy: -29.435
bonds (distance) P-C4' energy: -29.950
flat angles C4'-P-C4' energy: -30.163
flat angles P-C4'-P energy: -16.139
tors. eta vs tors. theta energy: -17.475
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -540.762994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.762994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.149851 (E_RNA)
where:
Base-Base interactions energy: -374.395
where: short stacking energy: -156.378
Base-Backbone interact. energy: -2.791
local terms energy: -163.963824
where:
bonds (distance) C4'-P energy: -26.892
bonds (distance) P-C4' energy: -32.101
flat angles C4'-P-C4' energy: -34.740
flat angles P-C4'-P energy: -25.263
tors. eta vs tors. theta energy: -44.967
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: 2, replica: 8
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -517.280943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.280943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.339630 (E_RNA)
where:
Base-Base interactions energy: -358.969
where: short stacking energy: -141.138
Base-Backbone interact. energy: -0.361
local terms energy: -158.009361
where:
bonds (distance) C4'-P energy: -28.858
bonds (distance) P-C4' energy: -34.828
flat angles C4'-P-C4' energy: -36.992
flat angles P-C4'-P energy: -26.273
tors. eta vs tors. theta energy: -31.058
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -511.309421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.309421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.530514 (E_RNA)
where:
Base-Base interactions energy: -354.843
where: short stacking energy: -144.386
Base-Backbone interact. energy: 5.266
local terms energy: -161.953110
where:
bonds (distance) C4'-P energy: -35.518
bonds (distance) P-C4' energy: -33.488
flat angles C4'-P-C4' energy: -35.254
flat angles P-C4'-P energy: -17.033
tors. eta vs tors. theta energy: -40.660
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -500.738715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.738715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.244541 (E_RNA)
where:
Base-Base interactions energy: -333.391
where: short stacking energy: -133.859
Base-Backbone interact. energy: -1.251
local terms energy: -166.602412
where:
bonds (distance) C4'-P energy: -35.721
bonds (distance) P-C4' energy: -32.444
flat angles C4'-P-C4' energy: -39.618
flat angles P-C4'-P energy: -22.693
tors. eta vs tors. theta energy: -36.126
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -499.774098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.774098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.109664 (E_RNA)
where:
Base-Base interactions energy: -338.837
where: short stacking energy: -130.693
Base-Backbone interact. energy: -0.734
local terms energy: -160.538856
where:
bonds (distance) C4'-P energy: -30.249
bonds (distance) P-C4' energy: -31.557
flat angles C4'-P-C4' energy: -35.547
flat angles P-C4'-P energy: -25.758
tors. eta vs tors. theta energy: -37.428
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -480.654009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.654009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.943612 (E_RNA)
where:
Base-Base interactions energy: -335.127
where: short stacking energy: -128.067
Base-Backbone interact. energy: 6.057
local terms energy: -151.873470
where:
bonds (distance) C4'-P energy: -31.153
bonds (distance) P-C4' energy: -29.665
flat angles C4'-P-C4' energy: -27.213
flat angles P-C4'-P energy: -27.892
tors. eta vs tors. theta energy: -35.950
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: 362
Temperature: 1.200000
Total energy: -461.685769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.685769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.428179 (E_RNA)
where:
Base-Base interactions energy: -311.874
where: short stacking energy: -122.739
Base-Backbone interact. energy: -0.796
local terms energy: -149.758538
where:
bonds (distance) C4'-P energy: -33.234
bonds (distance) P-C4' energy: -27.699
flat angles C4'-P-C4' energy: -37.567
flat angles P-C4'-P energy: -19.262
tors. eta vs tors. theta energy: -31.995
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: 362
Temperature: 1.250000
Total energy: -458.111273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.111273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.247506 (E_RNA)
where:
Base-Base interactions energy: -334.510
where: short stacking energy: -135.353
Base-Backbone interact. energy: -0.394
local terms energy: -123.344251
where:
bonds (distance) C4'-P energy: -25.480
bonds (distance) P-C4' energy: -22.115
flat angles C4'-P-C4' energy: -31.158
flat angles P-C4'-P energy: -12.443
tors. eta vs tors. theta energy: -32.148
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: 9, replica: 4
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -456.132576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.132576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.547343 (E_RNA)
where:
Base-Base interactions energy: -326.200
where: short stacking energy: -116.055
Base-Backbone interact. energy: -0.646
local terms energy: -129.701555
where:
bonds (distance) C4'-P energy: -26.114
bonds (distance) P-C4' energy: -30.499
flat angles C4'-P-C4' energy: -29.545
flat angles P-C4'-P energy: -15.278
tors. eta vs tors. theta energy: -28.265
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: 10, replica: 5
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -406.096192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.096192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.762815 (E_RNA)
where:
Base-Base interactions energy: -285.336
where: short stacking energy: -104.655
Base-Backbone interact. energy: -1.888
local terms energy: -123.538647
where:
bonds (distance) C4'-P energy: -25.764
bonds (distance) P-C4' energy: -32.337
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -13.837
tors. eta vs tors. theta energy: -19.638
Dist. restrs. and SS energy: 4.667 (S_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: -546.943368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.943368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.464271 (E_RNA)
where:
Base-Base interactions energy: -364.841
where: short stacking energy: -148.296
Base-Backbone interact. energy: -1.121
local terms energy: -181.502322
where:
bonds (distance) C4'-P energy: -37.972
bonds (distance) P-C4' energy: -32.038
flat angles C4'-P-C4' energy: -37.051
flat angles P-C4'-P energy: -29.735
tors. eta vs tors. theta energy: -44.707
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: 9
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -525.748963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.748963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.350960 (E_RNA)
where:
Base-Base interactions energy: -362.515
where: short stacking energy: -146.239
Base-Backbone interact. energy: 6.482
local terms energy: -170.318765
where:
bonds (distance) C4'-P energy: -26.435
bonds (distance) P-C4' energy: -37.784
flat angles C4'-P-C4' energy: -38.187
flat angles P-C4'-P energy: -25.482
tors. eta vs tors. theta energy: -42.431
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -495.654993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.654993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.031376 (E_RNA)
where:
Base-Base interactions energy: -347.747
where: short stacking energy: -141.648
Base-Backbone interact. energy: -1.602
local terms energy: -146.682982
where:
bonds (distance) C4'-P energy: -34.874
bonds (distance) P-C4' energy: -32.098
flat angles C4'-P-C4' energy: -35.145
flat angles P-C4'-P energy: -12.365
tors. eta vs tors. theta energy: -32.202
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: 10
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -518.918810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.918810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.240137 (E_RNA)
where:
Base-Base interactions energy: -352.916
where: short stacking energy: -141.874
Base-Backbone interact. energy: -0.848
local terms energy: -165.476079
where:
bonds (distance) C4'-P energy: -32.206
bonds (distance) P-C4' energy: -31.082
flat angles C4'-P-C4' energy: -37.689
flat angles P-C4'-P energy: -20.513
tors. eta vs tors. theta energy: -43.986
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: 7
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -475.772934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.772934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.476195 (E_RNA)
where:
Base-Base interactions energy: -320.191
where: short stacking energy: -128.262
Base-Backbone interact. energy: 0.494
local terms energy: -156.779870
where:
bonds (distance) C4'-P energy: -28.247
bonds (distance) P-C4' energy: -33.638
flat angles C4'-P-C4' energy: -34.272
flat angles P-C4'-P energy: -21.178
tors. eta vs tors. theta energy: -39.444
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: 6, replica: 2
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -455.801398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.801398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.520817 (E_RNA)
where:
Base-Base interactions energy: -322.111
where: short stacking energy: -109.974
Base-Backbone interact. energy: -1.367
local terms energy: -134.043205
where:
bonds (distance) C4'-P energy: -21.913
bonds (distance) P-C4' energy: -33.639
flat angles C4'-P-C4' energy: -29.145
flat angles P-C4'-P energy: -18.658
tors. eta vs tors. theta energy: -30.688
Dist. restrs. and SS energy: 1.719 (S_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: -462.015836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.015836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.657029 (E_RNA)
where:
Base-Base interactions energy: -316.743
where: short stacking energy: -127.366
Base-Backbone interact. energy: 1.339
local terms energy: -147.252864
where:
bonds (distance) C4'-P energy: -21.816
bonds (distance) P-C4' energy: -33.141
flat angles C4'-P-C4' energy: -33.375
flat angles P-C4'-P energy: -17.772
tors. eta vs tors. theta energy: -41.149
Dist. restrs. and SS energy: 0.641 (S_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: 363
Temperature: 1.250000
Total energy: -454.248282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.248282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.897028 (E_RNA)
where:
Base-Base interactions energy: -323.265
where: short stacking energy: -121.308
Base-Backbone interact. energy: -0.569
local terms energy: -131.063242
where:
bonds (distance) C4'-P energy: -25.973
bonds (distance) P-C4' energy: -26.573
flat angles C4'-P-C4' energy: -33.157
flat angles P-C4'-P energy: -15.172
tors. eta vs tors. theta energy: -30.188
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: 9, replica: 4
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -443.992484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.992484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.563658 (E_RNA)
where:
Base-Base interactions energy: -325.434
where: short stacking energy: -130.149
Base-Backbone interact. energy: 1.493
local terms energy: -120.622587
where:
bonds (distance) C4'-P energy: -23.236
bonds (distance) P-C4' energy: -21.309
flat angles C4'-P-C4' energy: -25.511
flat angles P-C4'-P energy: -13.742
tors. eta vs tors. theta energy: -36.823
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: 10, replica: 5
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -402.754268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.754268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.093757 (E_RNA)
where:
Base-Base interactions energy: -300.950
where: short stacking energy: -109.637
Base-Backbone interact. energy: 0.372
local terms energy: -102.515768
where:
bonds (distance) C4'-P energy: -21.916
bonds (distance) P-C4' energy: -21.759
flat angles C4'-P-C4' energy: -21.253
flat angles P-C4'-P energy: -10.597
tors. eta vs tors. theta energy: -26.991
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: 3
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -548.532614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.532614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.291126 (E_RNA)
where:
Base-Base interactions energy: -375.186
where: short stacking energy: -154.711
Base-Backbone interact. energy: -1.761
local terms energy: -172.344390
where:
bonds (distance) C4'-P energy: -36.660
bonds (distance) P-C4' energy: -33.111
flat angles C4'-P-C4' energy: -37.405
flat angles P-C4'-P energy: -24.200
tors. eta vs tors. theta energy: -40.968
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: 2, replica: 9
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -526.172264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.172264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.185055 (E_RNA)
where:
Base-Base interactions energy: -362.726
where: short stacking energy: -146.171
Base-Backbone interact. energy: -0.759
local terms energy: -162.700111
where:
bonds (distance) C4'-P energy: -29.424
bonds (distance) P-C4' energy: -36.411
flat angles C4'-P-C4' energy: -37.586
flat angles P-C4'-P energy: -22.292
tors. eta vs tors. theta energy: -36.987
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -514.808836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.808836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.133148 (E_RNA)
where:
Base-Base interactions energy: -355.090
where: short stacking energy: -142.212
Base-Backbone interact. energy: -0.237
local terms energy: -159.805513
where:
bonds (distance) C4'-P energy: -32.456
bonds (distance) P-C4' energy: -33.373
flat angles C4'-P-C4' energy: -32.947
flat angles P-C4'-P energy: -19.244
tors. eta vs tors. theta energy: -41.786
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -506.502622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.502622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.889113 (E_RNA)
where:
Base-Base interactions energy: -348.893
where: short stacking energy: -141.745
Base-Backbone interact. energy: -0.023
local terms energy: -157.972565
where:
bonds (distance) C4'-P energy: -20.940
bonds (distance) P-C4' energy: -34.084
flat angles C4'-P-C4' energy: -36.551
flat angles P-C4'-P energy: -25.230
tors. eta vs tors. theta energy: -41.167
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: 5, replica: 7
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -489.143165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.143165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.663097 (E_RNA)
where:
Base-Base interactions energy: -331.350
where: short stacking energy: -132.027
Base-Backbone interact. energy: -0.777
local terms energy: -157.536882
where:
bonds (distance) C4'-P energy: -30.647
bonds (distance) P-C4' energy: -32.136
flat angles C4'-P-C4' energy: -31.256
flat angles P-C4'-P energy: -23.444
tors. eta vs tors. theta energy: -40.053
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: 6, replica: 2
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -458.615533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.615533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.790088 (E_RNA)
where:
Base-Base interactions energy: -318.283
where: short stacking energy: -120.316
Base-Backbone interact. energy: -0.682
local terms energy: -139.825822
where:
bonds (distance) C4'-P energy: -28.319
bonds (distance) P-C4' energy: -30.146
flat angles C4'-P-C4' energy: -27.686
flat angles P-C4'-P energy: -17.669
tors. eta vs tors. theta energy: -36.006
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: 7, replica: 6
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -462.654342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.654342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.656194 (E_RNA)
where:
Base-Base interactions energy: -318.120
where: short stacking energy: -119.992
Base-Backbone interact. energy: -0.031
local terms energy: -145.505017
where:
bonds (distance) C4'-P energy: -26.291
bonds (distance) P-C4' energy: -36.528
flat angles C4'-P-C4' energy: -34.728
flat angles P-C4'-P energy: -14.136
tors. eta vs tors. theta energy: -33.822
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: 8, replica: 1
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -465.160556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.160556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.456188 (E_RNA)
where:
Base-Base interactions energy: -324.704
where: short stacking energy: -137.331
Base-Backbone interact. energy: -1.308
local terms energy: -140.444280
where:
bonds (distance) C4'-P energy: -23.774
bonds (distance) P-C4' energy: -32.041
flat angles C4'-P-C4' energy: -25.307
flat angles P-C4'-P energy: -21.842
tors. eta vs tors. theta energy: -37.480
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -413.685573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.685573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.776555 (E_RNA)
where:
Base-Base interactions energy: -294.196
where: short stacking energy: -109.926
Base-Backbone interact. energy: -0.011
local terms energy: -119.568944
where:
bonds (distance) C4'-P energy: -25.815
bonds (distance) P-C4' energy: -21.802
flat angles C4'-P-C4' energy: -21.352
flat angles P-C4'-P energy: -23.519
tors. eta vs tors. theta energy: -27.081
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -405.573893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.573893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.143280 (E_RNA)
where:
Base-Base interactions energy: -281.032
where: short stacking energy: -103.988
Base-Backbone interact. energy: 0.723
local terms energy: -125.834371
where:
bonds (distance) C4'-P energy: -28.794
bonds (distance) P-C4' energy: -32.445
flat angles C4'-P-C4' energy: -21.724
flat angles P-C4'-P energy: -19.155
tors. eta vs tors. theta energy: -23.717
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: 1, replica: 3
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -543.560832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.560832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.968252 (E_RNA)
where:
Base-Base interactions energy: -372.005
where: short stacking energy: -154.957
Base-Backbone interact. energy: -0.163
local terms energy: -171.799928
where:
bonds (distance) C4'-P energy: -32.812
bonds (distance) P-C4' energy: -31.604
flat angles C4'-P-C4' energy: -37.841
flat angles P-C4'-P energy: -25.779
tors. eta vs tors. theta energy: -43.765
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: 2, replica: 10
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -528.870943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.870943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.720066 (E_RNA)
where:
Base-Base interactions energy: -365.064
where: short stacking energy: -153.638
Base-Backbone interact. energy: -0.368
local terms energy: -164.288599
where:
bonds (distance) C4'-P energy: -31.367
bonds (distance) P-C4' energy: -34.505
flat angles C4'-P-C4' energy: -35.505
flat angles P-C4'-P energy: -20.485
tors. eta vs tors. theta energy: -42.426
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -526.229248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.229248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.641171 (E_RNA)
where:
Base-Base interactions energy: -375.628
where: short stacking energy: -146.218
Base-Backbone interact. energy: -0.722
local terms energy: -150.290714
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -30.782
flat angles C4'-P-C4' energy: -38.701
flat angles P-C4'-P energy: -15.130
tors. eta vs tors. theta energy: -39.319
Dist. restrs. and SS energy: 0.412 (S_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: 365
Temperature: 1.050000
Total energy: -494.550072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.550072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.947076 (E_RNA)
where:
Base-Base interactions energy: -354.520
where: short stacking energy: -142.311
Base-Backbone interact. energy: -1.070
local terms energy: -139.357411
where:
bonds (distance) C4'-P energy: -27.416
bonds (distance) P-C4' energy: -28.613
flat angles C4'-P-C4' energy: -30.745
flat angles P-C4'-P energy: -19.894
tors. eta vs tors. theta energy: -32.689
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: 7
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -508.473684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.473684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.823189 (E_RNA)
where:
Base-Base interactions energy: -339.001
where: short stacking energy: -138.790
Base-Backbone interact. energy: -0.405
local terms energy: -170.417414
where:
bonds (distance) C4'-P energy: -30.143
bonds (distance) P-C4' energy: -34.111
flat angles C4'-P-C4' energy: -37.212
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -44.431
Dist. restrs. and SS energy: 1.350 (S_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: 365
Temperature: 1.150000
Total energy: -463.473082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.473082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.796179 (E_RNA)
where:
Base-Base interactions energy: -325.686
where: short stacking energy: -126.673
Base-Backbone interact. energy: -2.742
local terms energy: -136.368646
where:
bonds (distance) C4'-P energy: -27.848
bonds (distance) P-C4' energy: -26.142
flat angles C4'-P-C4' energy: -32.301
flat angles P-C4'-P energy: -16.544
tors. eta vs tors. theta energy: -33.533
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -467.664262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.664262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.495816 (E_RNA)
where:
Base-Base interactions energy: -316.343
where: short stacking energy: -126.577
Base-Backbone interact. energy: -0.316
local terms energy: -151.836214
where:
bonds (distance) C4'-P energy: -31.665
bonds (distance) P-C4' energy: -32.738
flat angles C4'-P-C4' energy: -27.684
flat angles P-C4'-P energy: -18.368
tors. eta vs tors. theta energy: -41.382
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: 8, replica: 4
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -453.412311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.412311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.924033 (E_RNA)
where:
Base-Base interactions energy: -309.860
where: short stacking energy: -122.198
Base-Backbone interact. energy: -0.992
local terms energy: -143.072037
where:
bonds (distance) C4'-P energy: -32.813
bonds (distance) P-C4' energy: -27.024
flat angles C4'-P-C4' energy: -29.152
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -32.350
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: 1
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -451.119080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.119080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.285146 (E_RNA)
where:
Base-Base interactions energy: -316.564
where: short stacking energy: -121.416
Base-Backbone interact. energy: -1.304
local terms energy: -133.416801
where:
bonds (distance) C4'-P energy: -26.775
bonds (distance) P-C4' energy: -15.976
flat angles C4'-P-C4' energy: -36.585
flat angles P-C4'-P energy: -19.287
tors. eta vs tors. theta energy: -34.794
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -400.938600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.938600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.848367 (E_RNA)
where:
Base-Base interactions energy: -269.988
where: short stacking energy: -111.343
Base-Backbone interact. energy: -0.384
local terms energy: -131.475723
where:
bonds (distance) C4'-P energy: -24.196
bonds (distance) P-C4' energy: -26.186
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -29.680
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: 1, replica: 10
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -543.770594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.770594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.383804 (E_RNA)
where:
Base-Base interactions energy: -366.169
where: short stacking energy: -159.861
Base-Backbone interact. energy: 0.409
local terms energy: -178.623842
where:
bonds (distance) C4'-P energy: -33.255
bonds (distance) P-C4' energy: -33.657
flat angles C4'-P-C4' energy: -37.319
flat angles P-C4'-P energy: -24.468
tors. eta vs tors. theta energy: -49.925
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: 2, replica: 3
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -532.045573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.045573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.438215 (E_RNA)
where:
Base-Base interactions energy: -372.281
where: short stacking energy: -156.855
Base-Backbone interact. energy: -0.786
local terms energy: -159.370730
where:
bonds (distance) C4'-P energy: -25.107
bonds (distance) P-C4' energy: -31.032
flat angles C4'-P-C4' energy: -37.062
flat angles P-C4'-P energy: -24.370
tors. eta vs tors. theta energy: -41.800
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: 3, replica: 9
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -528.532108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.532108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.874086 (E_RNA)
where:
Base-Base interactions energy: -358.833
where: short stacking energy: -151.455
Base-Backbone interact. energy: -0.693
local terms energy: -169.347846
where:
bonds (distance) C4'-P energy: -34.896
bonds (distance) P-C4' energy: -35.952
flat angles C4'-P-C4' energy: -35.148
flat angles P-C4'-P energy: -22.388
tors. eta vs tors. theta energy: -40.964
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -481.496985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.496985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.625944 (E_RNA)
where:
Base-Base interactions energy: -335.534
where: short stacking energy: -134.849
Base-Backbone interact. energy: -0.692
local terms energy: -145.399565
where:
bonds (distance) C4'-P energy: -26.722
bonds (distance) P-C4' energy: -30.831
flat angles C4'-P-C4' energy: -32.698
flat angles P-C4'-P energy: -21.743
tors. eta vs tors. theta energy: -33.407
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: 7
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -511.421879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.421879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.018284 (E_RNA)
where:
Base-Base interactions energy: -360.638
where: short stacking energy: -144.278
Base-Backbone interact. energy: -0.619
local terms energy: -150.762071
where:
bonds (distance) C4'-P energy: -20.447
bonds (distance) P-C4' energy: -38.384
flat angles C4'-P-C4' energy: -33.440
flat angles P-C4'-P energy: -17.418
tors. eta vs tors. theta energy: -41.073
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: 6, replica: 6
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -474.343801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.343801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.654474 (E_RNA)
where:
Base-Base interactions energy: -342.505
where: short stacking energy: -129.378
Base-Backbone interact. energy: 0.981
local terms energy: -133.130094
where:
bonds (distance) C4'-P energy: -21.474
bonds (distance) P-C4' energy: -26.524
flat angles C4'-P-C4' energy: -31.947
flat angles P-C4'-P energy: -21.546
tors. eta vs tors. theta energy: -31.639
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -474.268994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.268994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.906542 (E_RNA)
where:
Base-Base interactions energy: -331.152
where: short stacking energy: -138.420
Base-Backbone interact. energy: -0.001
local terms energy: -143.753971
where:
bonds (distance) C4'-P energy: -25.886
bonds (distance) P-C4' energy: -33.488
flat angles C4'-P-C4' energy: -27.605
flat angles P-C4'-P energy: -20.406
tors. eta vs tors. theta energy: -36.370
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: 8, replica: 4
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -450.188424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.188424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.899118 (E_RNA)
where:
Base-Base interactions energy: -305.730
where: short stacking energy: -117.065
Base-Backbone interact. energy: -0.547
local terms energy: -144.621872
where:
bonds (distance) C4'-P energy: -24.640
bonds (distance) P-C4' energy: -33.253
flat angles C4'-P-C4' energy: -35.855
flat angles P-C4'-P energy: -18.619
tors. eta vs tors. theta energy: -32.255
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -444.521174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.521174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.840105 (E_RNA)
where:
Base-Base interactions energy: -307.319
where: short stacking energy: -131.041
Base-Backbone interact. energy: -1.215
local terms energy: -137.306395
where:
bonds (distance) C4'-P energy: -20.566
bonds (distance) P-C4' energy: -29.330
flat angles C4'-P-C4' energy: -29.739
flat angles P-C4'-P energy: -19.017
tors. eta vs tors. theta energy: -38.655
Dist. restrs. and SS energy: 1.319 (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: 5
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -412.706728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.706728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.227582 (E_RNA)
where:
Base-Base interactions energy: -289.087
where: short stacking energy: -98.326
Base-Backbone interact. energy: -0.647
local terms energy: -123.492686
where:
bonds (distance) C4'-P energy: -25.591
bonds (distance) P-C4' energy: -26.041
flat angles C4'-P-C4' energy: -24.100
flat angles P-C4'-P energy: -25.855
tors. eta vs tors. theta energy: -21.906
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: 10
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -548.453029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.453029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.987510 (E_RNA)
where:
Base-Base interactions energy: -379.898
where: short stacking energy: -157.191
Base-Backbone interact. energy: -0.754
local terms energy: -168.335518
where:
bonds (distance) C4'-P energy: -27.831
bonds (distance) P-C4' energy: -39.266
flat angles C4'-P-C4' energy: -35.454
flat angles P-C4'-P energy: -22.603
tors. eta vs tors. theta energy: -43.181
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: 2, replica: 9
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -525.178731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.178731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.497429 (E_RNA)
where:
Base-Base interactions energy: -369.042
where: short stacking energy: -151.541
Base-Backbone interact. energy: 0.565
local terms energy: -157.020959
where:
bonds (distance) C4'-P energy: -28.856
bonds (distance) P-C4' energy: -30.390
flat angles C4'-P-C4' energy: -33.559
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -41.847
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -519.374869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.374869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.606829 (E_RNA)
where:
Base-Base interactions energy: -350.508
where: short stacking energy: -147.186
Base-Backbone interact. energy: -1.480
local terms energy: -167.619108
where:
bonds (distance) C4'-P energy: -31.094
bonds (distance) P-C4' energy: -33.333
flat angles C4'-P-C4' energy: -41.038
flat angles P-C4'-P energy: -19.739
tors. eta vs tors. theta energy: -42.416
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -497.622571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.622571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.251647 (E_RNA)
where:
Base-Base interactions energy: -348.614
where: short stacking energy: -131.233
Base-Backbone interact. energy: -0.684
local terms energy: -148.953645
where:
bonds (distance) C4'-P energy: -29.975
bonds (distance) P-C4' energy: -26.266
flat angles C4'-P-C4' energy: -35.206
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -34.633
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -485.153570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.153570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.409995 (E_RNA)
where:
Base-Base interactions energy: -339.819
where: short stacking energy: -141.929
Base-Backbone interact. energy: -0.197
local terms energy: -145.393814
where:
bonds (distance) C4'-P energy: -30.296
bonds (distance) P-C4' energy: -30.624
flat angles C4'-P-C4' energy: -34.366
flat angles P-C4'-P energy: -10.847
tors. eta vs tors. theta energy: -39.261
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -479.827234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.827234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.000546 (E_RNA)
where:
Base-Base interactions energy: -343.559
where: short stacking energy: -134.166
Base-Backbone interact. energy: -0.449
local terms energy: -136.992533
where:
bonds (distance) C4'-P energy: -35.010
bonds (distance) P-C4' energy: -30.475
flat angles C4'-P-C4' energy: -24.229
flat angles P-C4'-P energy: -15.414
tors. eta vs tors. theta energy: -31.866
Dist. restrs. and SS energy: 1.173 (S_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: 367
Temperature: 1.200000
Total energy: -446.952879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.952879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.109442 (E_RNA)
where:
Base-Base interactions energy: -303.467
where: short stacking energy: -113.623
Base-Backbone interact. energy: 0.330
local terms energy: -144.972308
where:
bonds (distance) C4'-P energy: -28.782
bonds (distance) P-C4' energy: -35.778
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -30.356
Dist. restrs. and SS energy: 1.157 (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: 367
Temperature: 1.250000
Total energy: -452.431962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.431962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.976466 (E_RNA)
where:
Base-Base interactions energy: -305.854
where: short stacking energy: -112.224
Base-Backbone interact. energy: -0.432
local terms energy: -146.690687
where:
bonds (distance) C4'-P energy: -33.827
bonds (distance) P-C4' energy: -23.266
flat angles C4'-P-C4' energy: -34.998
flat angles P-C4'-P energy: -26.790
tors. eta vs tors. theta energy: -27.809
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -428.111942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.111942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.789376 (E_RNA)
where:
Base-Base interactions energy: -304.818
where: short stacking energy: -119.738
Base-Backbone interact. energy: 0.057
local terms energy: -124.028669
where:
bonds (distance) C4'-P energy: -24.962
bonds (distance) P-C4' energy: -26.486
flat angles C4'-P-C4' energy: -28.378
flat angles P-C4'-P energy: -15.426
tors. eta vs tors. theta energy: -28.777
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: 10, replica: 5
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -425.534089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.534089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.935195 (E_RNA)
where:
Base-Base interactions energy: -290.796
where: short stacking energy: -107.948
Base-Backbone interact. energy: -1.176
local terms energy: -133.962710
where:
bonds (distance) C4'-P energy: -26.271
bonds (distance) P-C4' energy: -32.540
flat angles C4'-P-C4' energy: -25.248
flat angles P-C4'-P energy: -16.937
tors. eta vs tors. theta energy: -32.967
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: 1, replica: 10
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -541.527299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.527299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.953241 (E_RNA)
where:
Base-Base interactions energy: -370.517
where: short stacking energy: -149.772
Base-Backbone interact. energy: -0.546
local terms energy: -171.890352
where:
bonds (distance) C4'-P energy: -35.319
bonds (distance) P-C4' energy: -31.200
flat angles C4'-P-C4' energy: -38.141
flat angles P-C4'-P energy: -23.928
tors. eta vs tors. theta energy: -43.303
Dist. restrs. and SS energy: 1.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -524.612923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.612923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.765059 (E_RNA)
where:
Base-Base interactions energy: -362.267
where: short stacking energy: -158.368
Base-Backbone interact. energy: 0.176
local terms energy: -162.674571
where:
bonds (distance) C4'-P energy: -32.338
bonds (distance) P-C4' energy: -32.541
flat angles C4'-P-C4' energy: -31.941
flat angles P-C4'-P energy: -21.913
tors. eta vs tors. theta energy: -43.941
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: 3
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -526.770348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.770348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.515218 (E_RNA)
where:
Base-Base interactions energy: -358.636
where: short stacking energy: -140.729
Base-Backbone interact. energy: -1.217
local terms energy: -167.661907
where:
bonds (distance) C4'-P energy: -38.012
bonds (distance) P-C4' energy: -36.767
flat angles C4'-P-C4' energy: -34.598
flat angles P-C4'-P energy: -17.438
tors. eta vs tors. theta energy: -40.847
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: 4, replica: 7
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -510.156883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.156883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.488686 (E_RNA)
where:
Base-Base interactions energy: -354.726
where: short stacking energy: -148.003
Base-Backbone interact. energy: -0.450
local terms energy: -155.313168
where:
bonds (distance) C4'-P energy: -31.989
bonds (distance) P-C4' energy: -25.625
flat angles C4'-P-C4' energy: -29.471
flat angles P-C4'-P energy: -26.331
tors. eta vs tors. theta energy: -41.897
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -480.595456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.595456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.194756 (E_RNA)
where:
Base-Base interactions energy: -333.899
where: short stacking energy: -125.365
Base-Backbone interact. energy: -0.843
local terms energy: -146.453000
where:
bonds (distance) C4'-P energy: -30.774
bonds (distance) P-C4' energy: -26.034
flat angles C4'-P-C4' energy: -29.371
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -38.023
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: 6, replica: 8
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -474.917404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.917404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.262532 (E_RNA)
where:
Base-Base interactions energy: -334.837
where: short stacking energy: -128.989
Base-Backbone interact. energy: -1.300
local terms energy: -139.124838
where:
bonds (distance) C4'-P energy: -18.268
bonds (distance) P-C4' energy: -31.437
flat angles C4'-P-C4' energy: -31.220
flat angles P-C4'-P energy: -24.015
tors. eta vs tors. theta energy: -34.185
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: 1
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -461.744458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.744458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.229742 (E_RNA)
where:
Base-Base interactions energy: -330.796
where: short stacking energy: -135.996
Base-Backbone interact. energy: -0.508
local terms energy: -130.926457
where:
bonds (distance) C4'-P energy: -24.921
bonds (distance) P-C4' energy: -19.773
flat angles C4'-P-C4' energy: -33.124
flat angles P-C4'-P energy: -14.743
tors. eta vs tors. theta energy: -38.366
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -450.768129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.768129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.302488 (E_RNA)
where:
Base-Base interactions energy: -311.667
where: short stacking energy: -121.713
Base-Backbone interact. energy: -0.202
local terms energy: -139.433325
where:
bonds (distance) C4'-P energy: -21.277
bonds (distance) P-C4' energy: -30.090
flat angles C4'-P-C4' energy: -36.278
flat angles P-C4'-P energy: -19.869
tors. eta vs tors. theta energy: -31.920
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: 368
Temperature: 1.300000
Total energy: -433.516650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.516650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.225256 (E_RNA)
where:
Base-Base interactions energy: -301.829
where: short stacking energy: -113.679
Base-Backbone interact. energy: -1.969
local terms energy: -131.426599
where:
bonds (distance) C4'-P energy: -23.179
bonds (distance) P-C4' energy: -33.817
flat angles C4'-P-C4' energy: -28.865
flat angles P-C4'-P energy: -12.935
tors. eta vs tors. theta energy: -32.631
Dist. restrs. and SS energy: 1.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -421.306858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.306858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.140755 (E_RNA)
where:
Base-Base interactions energy: -303.824
where: short stacking energy: -118.153
Base-Backbone interact. energy: -1.403
local terms energy: -116.913787
where:
bonds (distance) C4'-P energy: -18.292
bonds (distance) P-C4' energy: -12.389
flat angles C4'-P-C4' energy: -30.968
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -33.967
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: 10
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -547.303029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.303029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.543350 (E_RNA)
where:
Base-Base interactions energy: -375.414
where: short stacking energy: -156.885
Base-Backbone interact. energy: 0.567
local terms energy: -172.696497
where:
bonds (distance) C4'-P energy: -35.386
bonds (distance) P-C4' energy: -28.575
flat angles C4'-P-C4' energy: -41.771
flat angles P-C4'-P energy: -25.342
tors. eta vs tors. theta energy: -41.623
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: 3
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -547.534121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.534121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.263970 (E_RNA)
where:
Base-Base interactions energy: -376.735
where: short stacking energy: -146.209
Base-Backbone interact. energy: -0.708
local terms energy: -170.821096
where:
bonds (distance) C4'-P energy: -35.395
bonds (distance) P-C4' energy: -33.725
flat angles C4'-P-C4' energy: -35.811
flat angles P-C4'-P energy: -25.193
tors. eta vs tors. theta energy: -40.697
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -508.597613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.597613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.674558 (E_RNA)
where:
Base-Base interactions energy: -353.850
where: short stacking energy: -139.648
Base-Backbone interact. energy: -0.810
local terms energy: -154.014916
where:
bonds (distance) C4'-P energy: -32.912
bonds (distance) P-C4' energy: -32.641
flat angles C4'-P-C4' energy: -35.718
flat angles P-C4'-P energy: -18.633
tors. eta vs tors. theta energy: -34.110
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: 6
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -493.089402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.089402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.582830 (E_RNA)
where:
Base-Base interactions energy: -328.023
where: short stacking energy: -135.566
Base-Backbone interact. energy: 0.002
local terms energy: -165.562554
where:
bonds (distance) C4'-P energy: -31.992
bonds (distance) P-C4' energy: -35.348
flat angles C4'-P-C4' energy: -32.993
flat angles P-C4'-P energy: -28.536
tors. eta vs tors. theta energy: -36.693
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -505.138171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.138171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.839834 (E_RNA)
where:
Base-Base interactions energy: -351.068
where: short stacking energy: -142.710
Base-Backbone interact. energy: -1.268
local terms energy: -153.502932
where:
bonds (distance) C4'-P energy: -29.558
bonds (distance) P-C4' energy: -31.769
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -19.576
tors. eta vs tors. theta energy: -41.251
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: 6, replica: 1
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -483.625154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.625154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.045415 (E_RNA)
where:
Base-Base interactions energy: -328.170
where: short stacking energy: -130.569
Base-Backbone interact. energy: 0.198
local terms energy: -156.073871
where:
bonds (distance) C4'-P energy: -36.132
bonds (distance) P-C4' energy: -34.220
flat angles C4'-P-C4' energy: -28.898
flat angles P-C4'-P energy: -22.510
tors. eta vs tors. theta energy: -34.313
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: 8
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -457.027625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.027625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.343588 (E_RNA)
where:
Base-Base interactions energy: -309.953
where: short stacking energy: -112.243
Base-Backbone interact. energy: -0.587
local terms energy: -146.803639
where:
bonds (distance) C4'-P energy: -27.662
bonds (distance) P-C4' energy: -35.496
flat angles C4'-P-C4' energy: -29.787
flat angles P-C4'-P energy: -17.785
tors. eta vs tors. theta energy: -36.074
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: 8, replica: 5
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -445.912754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.912754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.572122 (E_RNA)
where:
Base-Base interactions energy: -306.826
where: short stacking energy: -119.391
Base-Backbone interact. energy: -0.204
local terms energy: -140.541455
where:
bonds (distance) C4'-P energy: -29.376
bonds (distance) P-C4' energy: -29.214
flat angles C4'-P-C4' energy: -33.947
flat angles P-C4'-P energy: -17.960
tors. eta vs tors. theta energy: -30.044
Dist. restrs. and SS energy: 1.659 (S_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: 369
Temperature: 1.300000
Total energy: -434.270681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.270681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.662420 (E_RNA)
where:
Base-Base interactions energy: -299.622
where: short stacking energy: -115.832
Base-Backbone interact. energy: -0.806
local terms energy: -134.234859
where:
bonds (distance) C4'-P energy: -27.107
bonds (distance) P-C4' energy: -24.898
flat angles C4'-P-C4' energy: -35.233
flat angles P-C4'-P energy: -19.917
tors. eta vs tors. theta energy: -27.080
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: 4
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -421.542388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.542388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.435732 (E_RNA)
where:
Base-Base interactions energy: -299.864
where: short stacking energy: -118.059
Base-Backbone interact. energy: -0.755
local terms energy: -121.817165
where:
bonds (distance) C4'-P energy: -31.104
bonds (distance) P-C4' energy: -30.085
flat angles C4'-P-C4' energy: -31.178
flat angles P-C4'-P energy: -0.257
tors. eta vs tors. theta energy: -29.193
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -547.310967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.310967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.384862 (E_RNA)
where:
Base-Base interactions energy: -370.667
where: short stacking energy: -154.416
Base-Backbone interact. energy: -0.406
local terms energy: -176.311834
where:
bonds (distance) C4'-P energy: -36.641
bonds (distance) P-C4' energy: -29.473
flat angles C4'-P-C4' energy: -38.725
flat angles P-C4'-P energy: -22.995
tors. eta vs tors. theta energy: -48.478
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: 3
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -539.612939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.612939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.138995 (E_RNA)
where:
Base-Base interactions energy: -367.123
where: short stacking energy: -142.450
Base-Backbone interact. energy: -0.432
local terms energy: -172.584155
where:
bonds (distance) C4'-P energy: -33.774
bonds (distance) P-C4' energy: -34.381
flat angles C4'-P-C4' energy: -37.358
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -47.006
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: 6
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -506.508080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.508080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.799954 (E_RNA)
where:
Base-Base interactions energy: -339.965
where: short stacking energy: -140.470
Base-Backbone interact. energy: 0.180
local terms energy: -167.014658
where:
bonds (distance) C4'-P energy: -36.000
bonds (distance) P-C4' energy: -31.891
flat angles C4'-P-C4' energy: -34.660
flat angles P-C4'-P energy: -23.530
tors. eta vs tors. theta energy: -40.935
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: 9
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -493.076267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.076267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.360292 (E_RNA)
where:
Base-Base interactions energy: -340.181
where: short stacking energy: -131.729
Base-Backbone interact. energy: -1.833
local terms energy: -151.346269
where:
bonds (distance) C4'-P energy: -33.247
bonds (distance) P-C4' energy: -31.001
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -17.886
tors. eta vs tors. theta energy: -38.930
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -490.466446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.466446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.679361 (E_RNA)
where:
Base-Base interactions energy: -335.600
where: short stacking energy: -137.150
Base-Backbone interact. energy: -1.003
local terms energy: -154.076527
where:
bonds (distance) C4'-P energy: -26.152
bonds (distance) P-C4' energy: -30.650
flat angles C4'-P-C4' energy: -35.551
flat angles P-C4'-P energy: -22.846
tors. eta vs tors. theta energy: -38.877
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: 1
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -489.240770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.240770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.735962 (E_RNA)
where:
Base-Base interactions energy: -336.661
where: short stacking energy: -139.568
Base-Backbone interact. energy: -0.987
local terms energy: -152.088574
where:
bonds (distance) C4'-P energy: -30.705
bonds (distance) P-C4' energy: -32.568
flat angles C4'-P-C4' energy: -25.103
flat angles P-C4'-P energy: -19.438
tors. eta vs tors. theta energy: -44.274
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: 7, replica: 5
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -464.394356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.394356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.833585 (E_RNA)
where:
Base-Base interactions energy: -325.907
where: short stacking energy: -123.234
Base-Backbone interact. energy: -0.781
local terms energy: -138.146021
where:
bonds (distance) C4'-P energy: -31.948
bonds (distance) P-C4' energy: -30.234
flat angles C4'-P-C4' energy: -27.550
flat angles P-C4'-P energy: -14.531
tors. eta vs tors. theta energy: -33.883
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -454.492776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.492776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.394520 (E_RNA)
where:
Base-Base interactions energy: -322.932
where: short stacking energy: -127.729
Base-Backbone interact. energy: 2.823
local terms energy: -135.285523
where:
bonds (distance) C4'-P energy: -28.216
bonds (distance) P-C4' energy: -30.361
flat angles C4'-P-C4' energy: -33.623
flat angles P-C4'-P energy: -12.031
tors. eta vs tors. theta energy: -31.055
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -451.667642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.667642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.352150 (E_RNA)
where:
Base-Base interactions energy: -308.169
where: short stacking energy: -117.351
Base-Backbone interact. energy: -0.339
local terms energy: -143.844197
where:
bonds (distance) C4'-P energy: -28.606
bonds (distance) P-C4' energy: -26.249
flat angles C4'-P-C4' energy: -33.471
flat angles P-C4'-P energy: -16.618
tors. eta vs tors. theta energy: -38.899
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -428.253918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.253918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.632575 (E_RNA)
where:
Base-Base interactions energy: -292.269
where: short stacking energy: -103.087
Base-Backbone interact. energy: 0.113
local terms energy: -136.476452
where:
bonds (distance) C4'-P energy: -34.063
bonds (distance) P-C4' energy: -25.860
flat angles C4'-P-C4' energy: -30.527
flat angles P-C4'-P energy: -18.798
tors. eta vs tors. theta energy: -27.228
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -541.241576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.241576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.446931 (E_RNA)
where:
Base-Base interactions energy: -372.633
where: short stacking energy: -155.543
Base-Backbone interact. energy: -1.245
local terms energy: -167.568952
where:
bonds (distance) C4'-P energy: -35.922
bonds (distance) P-C4' energy: -30.393
flat angles C4'-P-C4' energy: -40.197
flat angles P-C4'-P energy: -14.321
tors. eta vs tors. theta energy: -46.736
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -531.967602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.967602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.437851 (E_RNA)
where:
Base-Base interactions energy: -362.071
where: short stacking energy: -155.682
Base-Backbone interact. energy: -1.295
local terms energy: -169.071841
where:
bonds (distance) C4'-P energy: -26.129
bonds (distance) P-C4' energy: -35.431
flat angles C4'-P-C4' energy: -36.549
flat angles P-C4'-P energy: -27.039
tors. eta vs tors. theta energy: -43.923
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: 3, replica: 6
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -510.879441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.879441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.492297 (E_RNA)
where:
Base-Base interactions energy: -354.517
where: short stacking energy: -145.901
Base-Backbone interact. energy: 2.720
local terms energy: -159.695178
where:
bonds (distance) C4'-P energy: -28.719
bonds (distance) P-C4' energy: -29.111
flat angles C4'-P-C4' energy: -35.466
flat angles P-C4'-P energy: -26.107
tors. eta vs tors. theta energy: -40.292
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: 4, replica: 9
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -498.741250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.741250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.936648 (E_RNA)
where:
Base-Base interactions energy: -347.877
where: short stacking energy: -131.279
Base-Backbone interact. energy: -0.679
local terms energy: -150.380545
where:
bonds (distance) C4'-P energy: -22.501
bonds (distance) P-C4' energy: -37.142
flat angles C4'-P-C4' energy: -34.512
flat angles P-C4'-P energy: -20.719
tors. eta vs tors. theta energy: -35.507
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: 7
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -493.871096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.871096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.249858 (E_RNA)
where:
Base-Base interactions energy: -346.795
where: short stacking energy: -132.066
Base-Backbone interact. energy: -0.431
local terms energy: -147.024111
where:
bonds (distance) C4'-P energy: -35.244
bonds (distance) P-C4' energy: -25.557
flat angles C4'-P-C4' energy: -27.054
flat angles P-C4'-P energy: -17.200
tors. eta vs tors. theta energy: -41.969
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: 6, replica: 1
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -478.355285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.355285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.606905 (E_RNA)
where:
Base-Base interactions energy: -333.888
where: short stacking energy: -126.404
Base-Backbone interact. energy: 1.060
local terms energy: -145.778174
where:
bonds (distance) C4'-P energy: -31.539
bonds (distance) P-C4' energy: -26.769
flat angles C4'-P-C4' energy: -26.450
flat angles P-C4'-P energy: -24.415
tors. eta vs tors. theta energy: -36.606
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -455.264924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.264924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.024459 (E_RNA)
where:
Base-Base interactions energy: -313.386
where: short stacking energy: -133.918
Base-Backbone interact. energy: -1.201
local terms energy: -141.437540
where:
bonds (distance) C4'-P energy: -19.689
bonds (distance) P-C4' energy: -29.858
flat angles C4'-P-C4' energy: -33.263
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -33.403
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -447.398226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.398226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.314080 (E_RNA)
where:
Base-Base interactions energy: -314.503
where: short stacking energy: -122.601
Base-Backbone interact. energy: 0.175
local terms energy: -133.986571
where:
bonds (distance) C4'-P energy: -30.481
bonds (distance) P-C4' energy: -32.866
flat angles C4'-P-C4' energy: -21.409
flat angles P-C4'-P energy: -11.737
tors. eta vs tors. theta energy: -37.494
Dist. restrs. and SS energy: 0.916 (S_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: 371
Temperature: 1.300000
Total energy: -448.894882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.894882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.415841 (E_RNA)
where:
Base-Base interactions energy: -306.484
where: short stacking energy: -114.733
Base-Backbone interact. energy: -0.393
local terms energy: -142.538793
where:
bonds (distance) C4'-P energy: -28.776
bonds (distance) P-C4' energy: -32.688
flat angles C4'-P-C4' energy: -27.924
flat angles P-C4'-P energy: -17.219
tors. eta vs tors. theta energy: -35.931
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: 10, replica: 2
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -438.113223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.113223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.600309 (E_RNA)
where:
Base-Base interactions energy: -308.978
where: short stacking energy: -116.612
Base-Backbone interact. energy: -0.550
local terms energy: -129.071841
where:
bonds (distance) C4'-P energy: -27.804
bonds (distance) P-C4' energy: -19.292
flat angles C4'-P-C4' energy: -34.474
flat angles P-C4'-P energy: -20.169
tors. eta vs tors. theta energy: -27.333
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: 3
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -527.851508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.851508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.467276 (E_RNA)
where:
Base-Base interactions energy: -359.813
where: short stacking energy: -148.332
Base-Backbone interact. energy: 0.752
local terms energy: -170.406614
where:
bonds (distance) C4'-P energy: -36.168
bonds (distance) P-C4' energy: -35.108
flat angles C4'-P-C4' energy: -36.004
flat angles P-C4'-P energy: -23.418
tors. eta vs tors. theta energy: -39.709
Dist. restrs. and SS energy: 1.616 (S_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: 372
Temperature: 0.950000
Total energy: -533.726848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.726848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.113372 (E_RNA)
where:
Base-Base interactions energy: -373.899
where: short stacking energy: -150.598
Base-Backbone interact. energy: -1.378
local terms energy: -158.836707
where:
bonds (distance) C4'-P energy: -33.225
bonds (distance) P-C4' energy: -29.346
flat angles C4'-P-C4' energy: -29.022
flat angles P-C4'-P energy: -26.790
tors. eta vs tors. theta energy: -40.454
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: 6
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -498.239038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.239038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.281127 (E_RNA)
where:
Base-Base interactions energy: -341.917
where: short stacking energy: -133.104
Base-Backbone interact. energy: -1.096
local terms energy: -156.267378
where:
bonds (distance) C4'-P energy: -34.869
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -32.007
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -37.102
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: 4, replica: 9
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -492.477242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.477242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.181643 (E_RNA)
where:
Base-Base interactions energy: -336.075
where: short stacking energy: -136.893
Base-Backbone interact. energy: -3.739
local terms energy: -153.367629
where:
bonds (distance) C4'-P energy: -24.792
bonds (distance) P-C4' energy: -32.239
flat angles C4'-P-C4' energy: -37.045
flat angles P-C4'-P energy: -21.895
tors. eta vs tors. theta energy: -37.397
Dist. restrs. and SS energy: 0.704 (S_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: 372
Temperature: 1.100000
Total energy: -487.284458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.284458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.024205 (E_RNA)
where:
Base-Base interactions energy: -331.318
where: short stacking energy: -122.690
Base-Backbone interact. energy: 0.302
local terms energy: -157.007768
where:
bonds (distance) C4'-P energy: -32.999
bonds (distance) P-C4' energy: -29.523
flat angles C4'-P-C4' energy: -36.258
flat angles P-C4'-P energy: -24.340
tors. eta vs tors. theta energy: -33.888
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: 6, replica: 7
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -481.469555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.469555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.801037 (E_RNA)
where:
Base-Base interactions energy: -338.853
where: short stacking energy: -139.957
Base-Backbone interact. energy: -1.033
local terms energy: -141.914639
where:
bonds (distance) C4'-P energy: -30.515
bonds (distance) P-C4' energy: -27.735
flat angles C4'-P-C4' energy: -35.753
flat angles P-C4'-P energy: -16.433
tors. eta vs tors. theta energy: -31.479
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -469.647924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.647924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.123855 (E_RNA)
where:
Base-Base interactions energy: -342.814
where: short stacking energy: -130.460
Base-Backbone interact. energy: -0.213
local terms energy: -127.096654
where:
bonds (distance) C4'-P energy: -22.928
bonds (distance) P-C4' energy: -21.197
flat angles C4'-P-C4' energy: -29.553
flat angles P-C4'-P energy: -13.426
tors. eta vs tors. theta energy: -39.993
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: 8, replica: 5
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -451.107931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.107931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.439180 (E_RNA)
where:
Base-Base interactions energy: -312.660
where: short stacking energy: -121.576
Base-Backbone interact. energy: -1.046
local terms energy: -138.732806
where:
bonds (distance) C4'-P energy: -25.920
bonds (distance) P-C4' energy: -31.692
flat angles C4'-P-C4' energy: -27.767
flat angles P-C4'-P energy: -16.915
tors. eta vs tors. theta energy: -36.439
Dist. restrs. and SS energy: 1.331 (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: 8
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -435.885733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.885733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.146650 (E_RNA)
where:
Base-Base interactions energy: -297.689
where: short stacking energy: -106.773
Base-Backbone interact. energy: -0.663
local terms energy: -137.795407
where:
bonds (distance) C4'-P energy: -28.636
bonds (distance) P-C4' energy: -35.686
flat angles C4'-P-C4' energy: -28.091
flat angles P-C4'-P energy: -16.081
tors. eta vs tors. theta energy: -29.301
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: 10, replica: 2
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -428.894279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.894279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.101895 (E_RNA)
where:
Base-Base interactions energy: -311.271
where: short stacking energy: -120.670
Base-Backbone interact. energy: -0.443
local terms energy: -117.387550
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -21.265
flat angles C4'-P-C4' energy: -29.781
flat angles P-C4'-P energy: -10.892
tors. eta vs tors. theta energy: -28.795
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: 1, replica: 3
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -541.433499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.433499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.862640 (E_RNA)
where:
Base-Base interactions energy: -376.022
where: short stacking energy: -155.100
Base-Backbone interact. energy: -0.832
local terms energy: -165.008450
where:
bonds (distance) C4'-P energy: -32.254
bonds (distance) P-C4' energy: -33.849
flat angles C4'-P-C4' energy: -34.971
flat angles P-C4'-P energy: -26.558
tors. eta vs tors. theta energy: -37.376
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -525.683207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.683207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.517883 (E_RNA)
where:
Base-Base interactions energy: -354.363
where: short stacking energy: -152.093
Base-Backbone interact. energy: 1.149
local terms energy: -173.304116
where:
bonds (distance) C4'-P energy: -39.271
bonds (distance) P-C4' energy: -37.501
flat angles C4'-P-C4' energy: -33.632
flat angles P-C4'-P energy: -19.393
tors. eta vs tors. theta energy: -43.508
Dist. restrs. and SS energy: 0.835 (S_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: 373
Temperature: 1.000000
Total energy: -500.662488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.662488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.543781 (E_RNA)
where:
Base-Base interactions energy: -348.000
where: short stacking energy: -142.578
Base-Backbone interact. energy: -0.271
local terms energy: -153.273295
where:
bonds (distance) C4'-P energy: -30.543
bonds (distance) P-C4' energy: -32.849
flat angles C4'-P-C4' energy: -26.906
flat angles P-C4'-P energy: -24.122
tors. eta vs tors. theta energy: -38.854
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: 4, replica: 9
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -508.640280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.640280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.195888 (E_RNA)
where:
Base-Base interactions energy: -348.127
where: short stacking energy: -128.095
Base-Backbone interact. energy: -1.550
local terms energy: -159.518823
where:
bonds (distance) C4'-P energy: -26.569
bonds (distance) P-C4' energy: -32.985
flat angles C4'-P-C4' energy: -37.814
flat angles P-C4'-P energy: -28.039
tors. eta vs tors. theta energy: -34.113
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: 5, replica: 1
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -479.855895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.855895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.252300 (E_RNA)
where:
Base-Base interactions energy: -330.115
where: short stacking energy: -134.185
Base-Backbone interact. energy: 1.053
local terms energy: -151.189498
where:
bonds (distance) C4'-P energy: -28.360
bonds (distance) P-C4' energy: -35.946
flat angles C4'-P-C4' energy: -35.067
flat angles P-C4'-P energy: -16.425
tors. eta vs tors. theta energy: -35.392
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: 4
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -496.356659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.356659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.427734 (E_RNA)
where:
Base-Base interactions energy: -351.409
where: short stacking energy: -147.920
Base-Backbone interact. energy: 0.114
local terms energy: -145.132706
where:
bonds (distance) C4'-P energy: -25.879
bonds (distance) P-C4' energy: -25.367
flat angles C4'-P-C4' energy: -28.575
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -43.477
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -486.632589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.632589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.826131 (E_RNA)
where:
Base-Base interactions energy: -341.912
where: short stacking energy: -134.859
Base-Backbone interact. energy: 2.992
local terms energy: -147.905894
where:
bonds (distance) C4'-P energy: -26.917
bonds (distance) P-C4' energy: -31.035
flat angles C4'-P-C4' energy: -36.432
flat angles P-C4'-P energy: -17.400
tors. eta vs tors. theta energy: -36.121
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -463.006835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.006835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.395678 (E_RNA)
where:
Base-Base interactions energy: -332.394
where: short stacking energy: -131.713
Base-Backbone interact. energy: -0.631
local terms energy: -130.370328
where:
bonds (distance) C4'-P energy: -24.600
bonds (distance) P-C4' energy: -30.217
flat angles C4'-P-C4' energy: -24.860
flat angles P-C4'-P energy: -20.770
tors. eta vs tors. theta energy: -29.923
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: 9, replica: 5
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -437.601885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.601885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.147803 (E_RNA)
where:
Base-Base interactions energy: -312.242
where: short stacking energy: -120.652
Base-Backbone interact. energy: -0.733
local terms energy: -125.172669
where:
bonds (distance) C4'-P energy: -35.772
bonds (distance) P-C4' energy: -18.581
flat angles C4'-P-C4' energy: -22.986
flat angles P-C4'-P energy: -16.897
tors. eta vs tors. theta energy: -30.936
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: 2
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -430.029602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.029602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.517549 (E_RNA)
where:
Base-Base interactions energy: -312.920
where: short stacking energy: -123.247
Base-Backbone interact. energy: 1.716
local terms energy: -119.313619
where:
bonds (distance) C4'-P energy: -29.716
bonds (distance) P-C4' energy: -22.027
flat angles C4'-P-C4' energy: -16.296
flat angles P-C4'-P energy: -16.035
tors. eta vs tors. theta energy: -35.239
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: 10
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -538.964473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.964473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.441796 (E_RNA)
where:
Base-Base interactions energy: -378.697
where: short stacking energy: -154.531
Base-Backbone interact. energy: -1.334
local terms energy: -159.410138
where:
bonds (distance) C4'-P energy: -32.001
bonds (distance) P-C4' energy: -32.081
flat angles C4'-P-C4' energy: -35.147
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -38.897
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: 3
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -525.832506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.832506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.134173 (E_RNA)
where:
Base-Base interactions energy: -362.841
where: short stacking energy: -149.692
Base-Backbone interact. energy: 0.038
local terms energy: -163.331697
where:
bonds (distance) C4'-P energy: -30.134
bonds (distance) P-C4' energy: -36.726
flat angles C4'-P-C4' energy: -34.984
flat angles P-C4'-P energy: -18.062
tors. eta vs tors. theta energy: -43.425
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: 3, replica: 9
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -499.919603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.919603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.267332 (E_RNA)
where:
Base-Base interactions energy: -339.429
where: short stacking energy: -136.492
Base-Backbone interact. energy: -0.353
local terms energy: -160.485356
where:
bonds (distance) C4'-P energy: -32.658
bonds (distance) P-C4' energy: -27.694
flat angles C4'-P-C4' energy: -35.999
flat angles P-C4'-P energy: -27.286
tors. eta vs tors. theta energy: -36.850
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: 6
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -490.324794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.324794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.442708 (E_RNA)
where:
Base-Base interactions energy: -348.628
where: short stacking energy: -135.932
Base-Backbone interact. energy: -1.054
local terms energy: -140.760503
where:
bonds (distance) C4'-P energy: -21.104
bonds (distance) P-C4' energy: -31.568
flat angles C4'-P-C4' energy: -33.867
flat angles P-C4'-P energy: -18.046
tors. eta vs tors. theta energy: -36.177
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -504.138736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.138736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.520111 (E_RNA)
where:
Base-Base interactions energy: -348.806
where: short stacking energy: -140.395
Base-Backbone interact. energy: -0.625
local terms energy: -155.088555
where:
bonds (distance) C4'-P energy: -32.035
bonds (distance) P-C4' energy: -28.307
flat angles C4'-P-C4' energy: -29.914
flat angles P-C4'-P energy: -25.524
tors. eta vs tors. theta energy: -39.308
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: 1
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -461.629184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.629184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.117297 (E_RNA)
where:
Base-Base interactions energy: -325.048
where: short stacking energy: -134.760
Base-Backbone interact. energy: 1.648
local terms energy: -138.716922
where:
bonds (distance) C4'-P energy: -30.068
bonds (distance) P-C4' energy: -24.315
flat angles C4'-P-C4' energy: -28.504
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -32.308
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -469.241495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.241495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.482627 (E_RNA)
where:
Base-Base interactions energy: -325.809
where: short stacking energy: -133.974
Base-Backbone interact. energy: 8.395
local terms energy: -152.069038
where:
bonds (distance) C4'-P energy: -29.805
bonds (distance) P-C4' energy: -38.975
flat angles C4'-P-C4' energy: -27.416
flat angles P-C4'-P energy: -25.064
tors. eta vs tors. theta energy: -30.809
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: 8
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -448.941624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.941624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.323798 (E_RNA)
where:
Base-Base interactions energy: -328.041
where: short stacking energy: -127.548
Base-Backbone interact. energy: 0.606
local terms energy: -121.889662
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -20.406
flat angles C4'-P-C4' energy: -26.634
flat angles P-C4'-P energy: -12.242
tors. eta vs tors. theta energy: -35.490
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: 5
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -432.474060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.474060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.680504 (E_RNA)
where:
Base-Base interactions energy: -292.536
where: short stacking energy: -117.967
Base-Backbone interact. energy: 0.952
local terms energy: -141.095587
where:
bonds (distance) C4'-P energy: -26.461
bonds (distance) P-C4' energy: -24.934
flat angles C4'-P-C4' energy: -35.108
flat angles P-C4'-P energy: -24.809
tors. eta vs tors. theta energy: -29.784
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: 10, replica: 2
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -436.335998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.335998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.370231 (E_RNA)
where:
Base-Base interactions energy: -302.771
where: short stacking energy: -124.544
Base-Backbone interact. energy: 2.581
local terms energy: -137.180200
where:
bonds (distance) C4'-P energy: -30.794
bonds (distance) P-C4' energy: -26.834
flat angles C4'-P-C4' energy: -27.790
flat angles P-C4'-P energy: -16.370
tors. eta vs tors. theta energy: -35.393
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: 1, replica: 10
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -531.776623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.776623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.918295 (E_RNA)
where:
Base-Base interactions energy: -377.664
where: short stacking energy: -156.061
Base-Backbone interact. energy: 6.311
local terms energy: -160.564972
where:
bonds (distance) C4'-P energy: -31.200
bonds (distance) P-C4' energy: -34.877
flat angles C4'-P-C4' energy: -30.234
flat angles P-C4'-P energy: -24.979
tors. eta vs tors. theta energy: -39.275
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -525.113797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.113797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.333086 (E_RNA)
where:
Base-Base interactions energy: -352.107
where: short stacking energy: -151.941
Base-Backbone interact. energy: 2.005
local terms energy: -175.231101
where:
bonds (distance) C4'-P energy: -35.252
bonds (distance) P-C4' energy: -34.458
flat angles C4'-P-C4' energy: -38.152
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -44.409
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: 9
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -509.746914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.746914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.253864 (E_RNA)
where:
Base-Base interactions energy: -345.634
where: short stacking energy: -143.992
Base-Backbone interact. energy: -0.324
local terms energy: -164.295124
where:
bonds (distance) C4'-P energy: -37.676
bonds (distance) P-C4' energy: -32.710
flat angles C4'-P-C4' energy: -29.156
flat angles P-C4'-P energy: -20.845
tors. eta vs tors. theta energy: -43.908
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: 4, replica: 4
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -501.351775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.351775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.569308 (E_RNA)
where:
Base-Base interactions energy: -335.158
where: short stacking energy: -132.308
Base-Backbone interact. energy: -0.544
local terms energy: -165.867226
where:
bonds (distance) C4'-P energy: -32.746
bonds (distance) P-C4' energy: -30.755
flat angles C4'-P-C4' energy: -41.838
flat angles P-C4'-P energy: -25.371
tors. eta vs tors. theta energy: -35.157
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -494.555074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.555074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.842657 (E_RNA)
where:
Base-Base interactions energy: -337.721
where: short stacking energy: -135.562
Base-Backbone interact. energy: -0.830
local terms energy: -156.291065
where:
bonds (distance) C4'-P energy: -32.894
bonds (distance) P-C4' energy: -36.205
flat angles C4'-P-C4' energy: -32.423
flat angles P-C4'-P energy: -20.537
tors. eta vs tors. theta energy: -34.231
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -496.694089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.694089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.868154 (E_RNA)
where:
Base-Base interactions energy: -331.726
where: short stacking energy: -130.848
Base-Backbone interact. energy: -0.811
local terms energy: -164.330783
where:
bonds (distance) C4'-P energy: -29.019
bonds (distance) P-C4' energy: -37.273
flat angles C4'-P-C4' energy: -36.234
flat angles P-C4'-P energy: -22.288
tors. eta vs tors. theta energy: -39.517
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: 1
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -454.426987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.426987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.942600 (E_RNA)
where:
Base-Base interactions energy: -330.538
where: short stacking energy: -141.302
Base-Backbone interact. energy: -0.894
local terms energy: -123.510756
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -18.512
flat angles C4'-P-C4' energy: -31.187
flat angles P-C4'-P energy: -12.862
tors. eta vs tors. theta energy: -33.429
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: 5
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -427.859907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.859907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.070255 (E_RNA)
where:
Base-Base interactions energy: -289.602
where: short stacking energy: -112.664
Base-Backbone interact. energy: -0.419
local terms energy: -138.049071
where:
bonds (distance) C4'-P energy: -31.654
bonds (distance) P-C4' energy: -27.005
flat angles C4'-P-C4' energy: -26.510
flat angles P-C4'-P energy: -19.224
tors. eta vs tors. theta energy: -33.656
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -437.079895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.079895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.141833 (E_RNA)
where:
Base-Base interactions energy: -316.419
where: short stacking energy: -124.907
Base-Backbone interact. energy: 1.542
local terms energy: -123.265438
where:
bonds (distance) C4'-P energy: -26.768
bonds (distance) P-C4' energy: -32.052
flat angles C4'-P-C4' energy: -32.818
flat angles P-C4'-P energy: -4.974
tors. eta vs tors. theta energy: -26.654
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -441.539618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.539618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.394750 (E_RNA)
where:
Base-Base interactions energy: -326.532
where: short stacking energy: -122.721
Base-Backbone interact. energy: 0.003
local terms energy: -115.865180
where:
bonds (distance) C4'-P energy: -23.805
bonds (distance) P-C4' energy: -20.443
flat angles C4'-P-C4' energy: -25.922
flat angles P-C4'-P energy: -12.709
tors. eta vs tors. theta energy: -32.987
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: 1, replica: 10
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -544.057336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.057336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.509185 (E_RNA)
where:
Base-Base interactions energy: -367.700
where: short stacking energy: -148.529
Base-Backbone interact. energy: -0.598
local terms energy: -176.210666
where:
bonds (distance) C4'-P energy: -34.622
bonds (distance) P-C4' energy: -39.626
flat angles C4'-P-C4' energy: -34.053
flat angles P-C4'-P energy: -24.269
tors. eta vs tors. theta energy: -43.641
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: 2, replica: 3
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -528.299061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.299061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.116863 (E_RNA)
where:
Base-Base interactions energy: -357.505
where: short stacking energy: -145.615
Base-Backbone interact. energy: -1.144
local terms energy: -170.467902
where:
bonds (distance) C4'-P energy: -35.972
bonds (distance) P-C4' energy: -31.807
flat angles C4'-P-C4' energy: -30.973
flat angles P-C4'-P energy: -27.723
tors. eta vs tors. theta energy: -43.994
Dist. restrs. and SS energy: 0.818 (S_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: 376
Temperature: 1.000000
Total energy: -521.013424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.013424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.108186 (E_RNA)
where:
Base-Base interactions energy: -361.966
where: short stacking energy: -138.107
Base-Backbone interact. energy: -0.574
local terms energy: -158.568173
where:
bonds (distance) C4'-P energy: -26.797
bonds (distance) P-C4' energy: -31.517
flat angles C4'-P-C4' energy: -36.797
flat angles P-C4'-P energy: -22.155
tors. eta vs tors. theta energy: -41.301
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -509.028888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.028888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.613815 (E_RNA)
where:
Base-Base interactions energy: -354.324
where: short stacking energy: -148.731
Base-Backbone interact. energy: -0.582
local terms energy: -154.707988
where:
bonds (distance) C4'-P energy: -22.444
bonds (distance) P-C4' energy: -29.794
flat angles C4'-P-C4' energy: -36.258
flat angles P-C4'-P energy: -22.810
tors. eta vs tors. theta energy: -43.403
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -485.609087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.609087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.874663 (E_RNA)
where:
Base-Base interactions energy: -334.922
where: short stacking energy: -130.862
Base-Backbone interact. energy: -0.722
local terms energy: -151.231126
where:
bonds (distance) C4'-P energy: -35.291
bonds (distance) P-C4' energy: -27.509
flat angles C4'-P-C4' energy: -28.074
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -40.118
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: 6, replica: 6
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -466.972146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.972146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.766409 (E_RNA)
where:
Base-Base interactions energy: -337.381
where: short stacking energy: -131.859
Base-Backbone interact. energy: -0.555
local terms energy: -129.830231
where:
bonds (distance) C4'-P energy: -25.744
bonds (distance) P-C4' energy: -32.866
flat angles C4'-P-C4' energy: -21.875
flat angles P-C4'-P energy: -18.485
tors. eta vs tors. theta energy: -30.860
Dist. restrs. and SS energy: 0.794 (S_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: 376
Temperature: 1.200000
Total energy: -467.935516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.935516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.700807 (E_RNA)
where:
Base-Base interactions energy: -330.813
where: short stacking energy: -127.570
Base-Backbone interact. energy: -0.173
local terms energy: -137.714751
where:
bonds (distance) C4'-P energy: -29.940
bonds (distance) P-C4' energy: -23.973
flat angles C4'-P-C4' energy: -32.119
flat angles P-C4'-P energy: -13.506
tors. eta vs tors. theta energy: -38.177
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -443.670594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.670594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.926719 (E_RNA)
where:
Base-Base interactions energy: -298.823
where: short stacking energy: -116.861
Base-Backbone interact. energy: 2.448
local terms energy: -147.551759
where:
bonds (distance) C4'-P energy: -30.517
bonds (distance) P-C4' energy: -30.183
flat angles C4'-P-C4' energy: -35.311
flat angles P-C4'-P energy: -21.456
tors. eta vs tors. theta energy: -30.084
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: 9, replica: 8
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -433.642473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.642473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.031761 (E_RNA)
where:
Base-Base interactions energy: -314.546
where: short stacking energy: -103.428
Base-Backbone interact. energy: -0.367
local terms energy: -119.118522
where:
bonds (distance) C4'-P energy: -28.660
bonds (distance) P-C4' energy: -32.642
flat angles C4'-P-C4' energy: -24.035
flat angles P-C4'-P energy: -10.924
tors. eta vs tors. theta energy: -22.857
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: 2
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -440.378586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.378586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.088228 (E_RNA)
where:
Base-Base interactions energy: -307.184
where: short stacking energy: -111.705
Base-Backbone interact. energy: -1.312
local terms energy: -132.591995
where:
bonds (distance) C4'-P energy: -20.333
bonds (distance) P-C4' energy: -32.923
flat angles C4'-P-C4' energy: -31.915
flat angles P-C4'-P energy: -19.633
tors. eta vs tors. theta energy: -27.787
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -534.707713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.707713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.290829 (E_RNA)
where:
Base-Base interactions energy: -364.415
where: short stacking energy: -141.997
Base-Backbone interact. energy: -1.033
local terms energy: -169.842801
where:
bonds (distance) C4'-P energy: -29.001
bonds (distance) P-C4' energy: -36.333
flat angles C4'-P-C4' energy: -37.257
flat angles P-C4'-P energy: -21.432
tors. eta vs tors. theta energy: -45.819
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -528.148229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.148229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.322420 (E_RNA)
where:
Base-Base interactions energy: -379.743
where: short stacking energy: -138.007
Base-Backbone interact. energy: 0.103
local terms energy: -148.682453
where:
bonds (distance) C4'-P energy: -29.599
bonds (distance) P-C4' energy: -29.471
flat angles C4'-P-C4' energy: -34.085
flat angles P-C4'-P energy: -19.205
tors. eta vs tors. theta energy: -36.322
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: 377
Temperature: 1.000000
Total energy: -504.717215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.717215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.413481 (E_RNA)
where:
Base-Base interactions energy: -343.111
where: short stacking energy: -146.047
Base-Backbone interact. energy: -0.316
local terms energy: -161.986350
where:
bonds (distance) C4'-P energy: -35.883
bonds (distance) P-C4' energy: -33.688
flat angles C4'-P-C4' energy: -36.677
flat angles P-C4'-P energy: -17.711
tors. eta vs tors. theta energy: -38.027
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -498.531363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.531363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.003344 (E_RNA)
where:
Base-Base interactions energy: -342.448
where: short stacking energy: -137.384
Base-Backbone interact. energy: -1.015
local terms energy: -155.540167
where:
bonds (distance) C4'-P energy: -31.805
bonds (distance) P-C4' energy: -28.353
flat angles C4'-P-C4' energy: -33.850
flat angles P-C4'-P energy: -23.879
tors. eta vs tors. theta energy: -37.654
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -503.327878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.327878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.511955 (E_RNA)
where:
Base-Base interactions energy: -348.103
where: short stacking energy: -147.491
Base-Backbone interact. energy: 1.275
local terms energy: -156.683545
where:
bonds (distance) C4'-P energy: -31.248
bonds (distance) P-C4' energy: -34.588
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -18.980
tors. eta vs tors. theta energy: -41.198
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: 1
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -480.333959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.333959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.716985 (E_RNA)
where:
Base-Base interactions energy: -341.324
where: short stacking energy: -130.919
Base-Backbone interact. energy: 0.051
local terms energy: -139.444245
where:
bonds (distance) C4'-P energy: -30.598
bonds (distance) P-C4' energy: -29.287
flat angles C4'-P-C4' energy: -29.932
flat angles P-C4'-P energy: -19.661
tors. eta vs tors. theta energy: -29.967
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -461.400758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.400758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.259523 (E_RNA)
where:
Base-Base interactions energy: -320.584
where: short stacking energy: -120.790
Base-Backbone interact. energy: -0.428
local terms energy: -141.247850
where:
bonds (distance) C4'-P energy: -30.225
bonds (distance) P-C4' energy: -30.887
flat angles C4'-P-C4' energy: -31.087
flat angles P-C4'-P energy: -19.091
tors. eta vs tors. theta energy: -29.957
Dist. restrs. and SS energy: 0.859 (S_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: 377
Temperature: 1.250000
Total energy: -446.626860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.626860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.009495 (E_RNA)
where:
Base-Base interactions energy: -310.986
where: short stacking energy: -115.558
Base-Backbone interact. energy: -0.635
local terms energy: -135.388804
where:
bonds (distance) C4'-P energy: -34.456
bonds (distance) P-C4' energy: -28.992
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -13.723
tors. eta vs tors. theta energy: -26.473
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: 5
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -419.054301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.054301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.786450 (E_RNA)
where:
Base-Base interactions energy: -295.149
where: short stacking energy: -107.941
Base-Backbone interact. energy: -0.820
local terms energy: -123.817399
where:
bonds (distance) C4'-P energy: -26.906
bonds (distance) P-C4' energy: -26.565
flat angles C4'-P-C4' energy: -27.517
flat angles P-C4'-P energy: -11.447
tors. eta vs tors. theta energy: -31.383
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -443.045721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.045721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.673617 (E_RNA)
where:
Base-Base interactions energy: -333.983
where: short stacking energy: -130.606
Base-Backbone interact. energy: 6.059
local terms energy: -115.750159
where:
bonds (distance) C4'-P energy: -19.673
bonds (distance) P-C4' energy: -20.351
flat angles C4'-P-C4' energy: -32.219
flat angles P-C4'-P energy: -12.857
tors. eta vs tors. theta energy: -30.650
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: 1, replica: 10
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -544.590795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.590795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.506113 (E_RNA)
where:
Base-Base interactions energy: -367.120
where: short stacking energy: -152.315
Base-Backbone interact. energy: -0.490
local terms energy: -177.896353
where:
bonds (distance) C4'-P energy: -36.519
bonds (distance) P-C4' energy: -38.655
flat angles C4'-P-C4' energy: -39.222
flat angles P-C4'-P energy: -22.564
tors. eta vs tors. theta energy: -40.936
Dist. restrs. and SS energy: 0.915 (S_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: 378
Temperature: 0.950000
Total energy: -531.974465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.974465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.215930 (E_RNA)
where:
Base-Base interactions energy: -377.820
where: short stacking energy: -147.159
Base-Backbone interact. energy: -0.690
local terms energy: -153.706636
where:
bonds (distance) C4'-P energy: -28.994
bonds (distance) P-C4' energy: -32.516
flat angles C4'-P-C4' energy: -32.471
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -36.561
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: 3
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -520.641938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.641938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.979171 (E_RNA)
where:
Base-Base interactions energy: -349.217
where: short stacking energy: -152.519
Base-Backbone interact. energy: -0.507
local terms energy: -171.255664
where:
bonds (distance) C4'-P energy: -32.751
bonds (distance) P-C4' energy: -32.158
flat angles C4'-P-C4' energy: -37.024
flat angles P-C4'-P energy: -27.010
tors. eta vs tors. theta energy: -42.313
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: 4, replica: 7
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -508.123487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.123487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.408019 (E_RNA)
where:
Base-Base interactions energy: -349.002
where: short stacking energy: -131.298
Base-Backbone interact. energy: -0.907
local terms energy: -158.499042
where:
bonds (distance) C4'-P energy: -27.770
bonds (distance) P-C4' energy: -34.699
flat angles C4'-P-C4' energy: -33.989
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -38.789
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: 5, replica: 1
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -491.531314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.531314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.896549 (E_RNA)
where:
Base-Base interactions energy: -357.194
where: short stacking energy: -128.465
Base-Backbone interact. energy: -0.142
local terms energy: -134.560903
where:
bonds (distance) C4'-P energy: -28.286
bonds (distance) P-C4' energy: -26.904
flat angles C4'-P-C4' energy: -30.116
flat angles P-C4'-P energy: -18.917
tors. eta vs tors. theta energy: -30.338
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -502.784426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.784426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.111398 (E_RNA)
where:
Base-Base interactions energy: -345.010
where: short stacking energy: -138.905
Base-Backbone interact. energy: -0.401
local terms energy: -157.700377
where:
bonds (distance) C4'-P energy: -33.956
bonds (distance) P-C4' energy: -30.428
flat angles C4'-P-C4' energy: -32.767
flat angles P-C4'-P energy: -24.371
tors. eta vs tors. theta energy: -36.179
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: 7, replica: 8
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -452.525992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.525992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.630070 (E_RNA)
where:
Base-Base interactions energy: -310.980
where: short stacking energy: -120.970
Base-Backbone interact. energy: 1.003
local terms energy: -142.652696
where:
bonds (distance) C4'-P energy: -27.786
bonds (distance) P-C4' energy: -38.588
flat angles C4'-P-C4' energy: -28.867
flat angles P-C4'-P energy: -18.199
tors. eta vs tors. theta energy: -29.212
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: 6
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -448.100624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.100624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.331968 (E_RNA)
where:
Base-Base interactions energy: -321.619
where: short stacking energy: -125.848
Base-Backbone interact. energy: -0.914
local terms energy: -125.799344
where:
bonds (distance) C4'-P energy: -21.088
bonds (distance) P-C4' energy: -31.759
flat angles C4'-P-C4' energy: -25.937
flat angles P-C4'-P energy: -16.758
tors. eta vs tors. theta energy: -30.257
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: 9, replica: 5
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -434.133463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.133463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.789463 (E_RNA)
where:
Base-Base interactions energy: -299.081
where: short stacking energy: -119.566
Base-Backbone interact. energy: 0.196
local terms energy: -136.904371
where:
bonds (distance) C4'-P energy: -33.648
bonds (distance) P-C4' energy: -28.149
flat angles C4'-P-C4' energy: -27.529
flat angles P-C4'-P energy: -17.021
tors. eta vs tors. theta energy: -30.557
Dist. restrs. and SS energy: 1.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -420.225480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.225480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.683249 (E_RNA)
where:
Base-Base interactions energy: -309.066
where: short stacking energy: -118.475
Base-Backbone interact. energy: -1.308
local terms energy: -110.308920
where:
bonds (distance) C4'-P energy: -18.603
bonds (distance) P-C4' energy: -22.212
flat angles C4'-P-C4' energy: -28.564
flat angles P-C4'-P energy: -11.313
tors. eta vs tors. theta energy: -29.617
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -532.417074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.417074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.854457 (E_RNA)
where:
Base-Base interactions energy: -368.224
where: short stacking energy: -143.329
Base-Backbone interact. energy: -0.755
local terms energy: -163.874823
where:
bonds (distance) C4'-P energy: -30.877
bonds (distance) P-C4' energy: -33.164
flat angles C4'-P-C4' energy: -33.645
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -41.998
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: 2, replica: 4
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -540.954558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.954558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.124116 (E_RNA)
where:
Base-Base interactions energy: -376.083
where: short stacking energy: -141.420
Base-Backbone interact. energy: -0.693
local terms energy: -164.347955
where:
bonds (distance) C4'-P energy: -34.258
bonds (distance) P-C4' energy: -34.282
flat angles C4'-P-C4' energy: -37.104
flat angles P-C4'-P energy: -22.439
tors. eta vs tors. theta energy: -36.264
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -518.919355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.919355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.793101 (E_RNA)
where:
Base-Base interactions energy: -346.165
where: short stacking energy: -141.910
Base-Backbone interact. energy: -0.709
local terms energy: -172.919831
where:
bonds (distance) C4'-P energy: -36.835
bonds (distance) P-C4' energy: -32.035
flat angles C4'-P-C4' energy: -32.977
flat angles P-C4'-P energy: -26.910
tors. eta vs tors. theta energy: -44.162
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -507.200825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.200825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.278413 (E_RNA)
where:
Base-Base interactions energy: -357.938
where: short stacking energy: -136.468
Base-Backbone interact. energy: -0.783
local terms energy: -148.556771
where:
bonds (distance) C4'-P energy: -24.610
bonds (distance) P-C4' energy: -37.906
flat angles C4'-P-C4' energy: -29.462
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -36.227
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: 379
Temperature: 1.100000
Total energy: -500.047084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.047084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.591453 (E_RNA)
where:
Base-Base interactions energy: -352.164
where: short stacking energy: -133.700
Base-Backbone interact. energy: -0.581
local terms energy: -147.846453
where:
bonds (distance) C4'-P energy: -29.106
bonds (distance) P-C4' energy: -36.368
flat angles C4'-P-C4' energy: -31.350
flat angles P-C4'-P energy: -17.988
tors. eta vs tors. theta energy: -33.035
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: 6, replica: 9
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -477.242182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.242182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.158309 (E_RNA)
where:
Base-Base interactions energy: -340.371
where: short stacking energy: -137.070
Base-Backbone interact. energy: 0.348
local terms energy: -139.135071
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -22.182
flat angles C4'-P-C4' energy: -31.721
flat angles P-C4'-P energy: -21.450
tors. eta vs tors. theta energy: -36.484
Dist. restrs. and SS energy: 1.916 (S_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: 379
Temperature: 1.200000
Total energy: -461.027991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.027991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.388556 (E_RNA)
where:
Base-Base interactions energy: -323.339
where: short stacking energy: -133.352
Base-Backbone interact. energy: -0.360
local terms energy: -137.689495
where:
bonds (distance) C4'-P energy: -25.741
bonds (distance) P-C4' energy: -31.044
flat angles C4'-P-C4' energy: -32.158
flat angles P-C4'-P energy: -16.339
tors. eta vs tors. theta energy: -32.408
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -474.588952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.588952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.561607 (E_RNA)
where:
Base-Base interactions energy: -330.922
where: short stacking energy: -130.288
Base-Backbone interact. energy: -0.834
local terms energy: -143.805261
where:
bonds (distance) C4'-P energy: -30.932
bonds (distance) P-C4' energy: -30.971
flat angles C4'-P-C4' energy: -30.682
flat angles P-C4'-P energy: -16.759
tors. eta vs tors. theta energy: -34.462
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -444.352529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.352529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.883640 (E_RNA)
where:
Base-Base interactions energy: -317.381
where: short stacking energy: -125.526
Base-Backbone interact. energy: -0.870
local terms energy: -126.632890
where:
bonds (distance) C4'-P energy: -29.007
bonds (distance) P-C4' energy: -25.625
flat angles C4'-P-C4' energy: -29.453
flat angles P-C4'-P energy: -14.158
tors. eta vs tors. theta energy: -28.390
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: 379
Temperature: 1.350000
Total energy: -433.460589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.460589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.108079 (E_RNA)
where:
Base-Base interactions energy: -309.060
where: short stacking energy: -124.009
Base-Backbone interact. energy: -0.632
local terms energy: -125.416948
where:
bonds (distance) C4'-P energy: -23.458
bonds (distance) P-C4' energy: -27.150
flat angles C4'-P-C4' energy: -28.148
flat angles P-C4'-P energy: -18.610
tors. eta vs tors. theta energy: -28.051
Dist. restrs. and SS energy: 1.647 (S_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: 380
Temperature: 0.900000
Total energy: -539.001681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.001681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.668821 (E_RNA)
where:
Base-Base interactions energy: -370.961
where: short stacking energy: -147.774
Base-Backbone interact. energy: 0.041
local terms energy: -168.748853
where:
bonds (distance) C4'-P energy: -31.828
bonds (distance) P-C4' energy: -33.253
flat angles C4'-P-C4' energy: -39.029
flat angles P-C4'-P energy: -23.787
tors. eta vs tors. theta energy: -40.852
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -530.536629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.536629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.152863 (E_RNA)
where:
Base-Base interactions energy: -372.929
where: short stacking energy: -137.916
Base-Backbone interact. energy: -0.972
local terms energy: -157.251575
where:
bonds (distance) C4'-P energy: -30.593
bonds (distance) P-C4' energy: -33.160
flat angles C4'-P-C4' energy: -35.801
flat angles P-C4'-P energy: -20.678
tors. eta vs tors. theta energy: -37.019
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: 3, replica: 3
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -522.648701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.648701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.389036 (E_RNA)
where:
Base-Base interactions energy: -362.239
where: short stacking energy: -151.189
Base-Backbone interact. energy: -0.204
local terms energy: -160.945394
where:
bonds (distance) C4'-P energy: -29.811
bonds (distance) P-C4' energy: -29.853
flat angles C4'-P-C4' energy: -35.878
flat angles P-C4'-P energy: -20.957
tors. eta vs tors. theta energy: -44.447
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: 4, replica: 1
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -493.205712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.205712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.392174 (E_RNA)
where:
Base-Base interactions energy: -344.620
where: short stacking energy: -130.758
Base-Backbone interact. energy: -1.430
local terms energy: -147.342237
where:
bonds (distance) C4'-P energy: -28.835
bonds (distance) P-C4' energy: -31.752
flat angles C4'-P-C4' energy: -34.640
flat angles P-C4'-P energy: -21.418
tors. eta vs tors. theta energy: -30.696
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: 7
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -502.794595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.794595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.074794 (E_RNA)
where:
Base-Base interactions energy: -350.671
where: short stacking energy: -136.181
Base-Backbone interact. energy: -1.212
local terms energy: -153.191345
where:
bonds (distance) C4'-P energy: -31.830
bonds (distance) P-C4' energy: -25.437
flat angles C4'-P-C4' energy: -31.644
flat angles P-C4'-P energy: -21.539
tors. eta vs tors. theta energy: -42.742
Dist. restrs. and SS energy: 2.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -463.973139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.973139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.531400 (E_RNA)
where:
Base-Base interactions energy: -310.593
where: short stacking energy: -124.323
Base-Backbone interact. energy: -1.005
local terms energy: -152.933713
where:
bonds (distance) C4'-P energy: -23.532
bonds (distance) P-C4' energy: -39.647
flat angles C4'-P-C4' energy: -31.645
flat angles P-C4'-P energy: -20.422
tors. eta vs tors. theta energy: -37.688
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -466.801731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.801731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.926907 (E_RNA)
where:
Base-Base interactions energy: -317.893
where: short stacking energy: -133.526
Base-Backbone interact. energy: -0.744
local terms energy: -153.289765
where:
bonds (distance) C4'-P energy: -26.506
bonds (distance) P-C4' energy: -31.216
flat angles C4'-P-C4' energy: -35.667
flat angles P-C4'-P energy: -20.266
tors. eta vs tors. theta energy: -39.635
Dist. restrs. and SS energy: 5.125 (S_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: 380
Temperature: 1.250000
Total energy: -448.016235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.016235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.037872 (E_RNA)
where:
Base-Base interactions energy: -319.037
where: short stacking energy: -120.538
Base-Backbone interact. energy: -1.776
local terms energy: -128.225582
where:
bonds (distance) C4'-P energy: -26.427
bonds (distance) P-C4' energy: -32.387
flat angles C4'-P-C4' energy: -27.257
flat angles P-C4'-P energy: -9.880
tors. eta vs tors. theta energy: -32.276
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -438.876764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.876764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.156810 (E_RNA)
where:
Base-Base interactions energy: -301.933
where: short stacking energy: -113.151
Base-Backbone interact. energy: -0.255
local terms energy: -136.968447
where:
bonds (distance) C4'-P energy: -29.694
bonds (distance) P-C4' energy: -27.211
flat angles C4'-P-C4' energy: -24.960
flat angles P-C4'-P energy: -22.045
tors. eta vs tors. theta energy: -33.059
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: 2
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -454.372090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.372090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.598602 (E_RNA)
where:
Base-Base interactions energy: -325.085
where: short stacking energy: -134.040
Base-Backbone interact. energy: 0.281
local terms energy: -129.794320
where:
bonds (distance) C4'-P energy: -20.384
bonds (distance) P-C4' energy: -24.619
flat angles C4'-P-C4' energy: -26.642
flat angles P-C4'-P energy: -22.943
tors. eta vs tors. theta energy: -35.207
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: 1, replica: 10
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -542.266423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.266423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.466254 (E_RNA)
where:
Base-Base interactions energy: -372.885
where: short stacking energy: -157.876
Base-Backbone interact. energy: -1.777
local terms energy: -167.804709
where:
bonds (distance) C4'-P energy: -32.209
bonds (distance) P-C4' energy: -33.408
flat angles C4'-P-C4' energy: -37.395
flat angles P-C4'-P energy: -22.224
tors. eta vs tors. theta energy: -42.569
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: 3
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -540.631936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.631936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.824619 (E_RNA)
where:
Base-Base interactions energy: -375.959
where: short stacking energy: -154.583
Base-Backbone interact. energy: -0.302
local terms energy: -165.562980
where:
bonds (distance) C4'-P energy: -28.086
bonds (distance) P-C4' energy: -37.097
flat angles C4'-P-C4' energy: -33.283
flat angles P-C4'-P energy: -22.646
tors. eta vs tors. theta energy: -44.450
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -520.968208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.968208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.180568 (E_RNA)
where:
Base-Base interactions energy: -376.539
where: short stacking energy: -143.893
Base-Backbone interact. energy: -0.827
local terms energy: -143.814523
where:
bonds (distance) C4'-P energy: -28.195
bonds (distance) P-C4' energy: -29.698
flat angles C4'-P-C4' energy: -31.410
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -32.348
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: 7
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -515.742314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.742314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.964007 (E_RNA)
where:
Base-Base interactions energy: -344.598
where: short stacking energy: -145.106
Base-Backbone interact. energy: -0.916
local terms energy: -170.450333
where:
bonds (distance) C4'-P energy: -36.669
bonds (distance) P-C4' energy: -34.039
flat angles C4'-P-C4' energy: -30.976
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -43.850
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: 1
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -485.249599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.249599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.532397 (E_RNA)
where:
Base-Base interactions energy: -340.293
where: short stacking energy: -143.162
Base-Backbone interact. energy: -0.937
local terms energy: -144.301643
where:
bonds (distance) C4'-P energy: -30.242
bonds (distance) P-C4' energy: -31.080
flat angles C4'-P-C4' energy: -24.375
flat angles P-C4'-P energy: -15.266
tors. eta vs tors. theta energy: -43.340
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: 9
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -469.900914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.900914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.713953 (E_RNA)
where:
Base-Base interactions energy: -325.702
where: short stacking energy: -128.292
Base-Backbone interact. energy: -0.242
local terms energy: -144.770332
where:
bonds (distance) C4'-P energy: -25.467
bonds (distance) P-C4' energy: -32.230
flat angles C4'-P-C4' energy: -33.747
flat angles P-C4'-P energy: -20.788
tors. eta vs tors. theta energy: -32.539
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: 7, replica: 8
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -463.444002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.444002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.974352 (E_RNA)
where:
Base-Base interactions energy: -324.965
where: short stacking energy: -125.391
Base-Backbone interact. energy: -0.797
local terms energy: -141.212501
where:
bonds (distance) C4'-P energy: -27.330
bonds (distance) P-C4' energy: -35.168
flat angles C4'-P-C4' energy: -28.643
flat angles P-C4'-P energy: -13.267
tors. eta vs tors. theta energy: -36.805
Dist. restrs. and SS energy: 3.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -452.657986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.657986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.019130 (E_RNA)
where:
Base-Base interactions energy: -324.479
where: short stacking energy: -126.878
Base-Backbone interact. energy: 0.834
local terms energy: -129.373747
where:
bonds (distance) C4'-P energy: -24.821
bonds (distance) P-C4' energy: -35.417
flat angles C4'-P-C4' energy: -28.059
flat angles P-C4'-P energy: -11.912
tors. eta vs tors. theta energy: -29.165
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -439.861857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.861857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.491833 (E_RNA)
where:
Base-Base interactions energy: -315.016
where: short stacking energy: -125.066
Base-Backbone interact. energy: -0.266
local terms energy: -129.210402
where:
bonds (distance) C4'-P energy: -26.706
bonds (distance) P-C4' energy: -25.183
flat angles C4'-P-C4' energy: -30.871
flat angles P-C4'-P energy: -17.469
tors. eta vs tors. theta energy: -28.982
Dist. restrs. and SS energy: 4.630 (S_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: 381
Temperature: 1.350000
Total energy: -430.543132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.543132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.760553 (E_RNA)
where:
Base-Base interactions energy: -300.608
where: short stacking energy: -115.535
Base-Backbone interact. energy: 3.255
local terms energy: -133.407252
where:
bonds (distance) C4'-P energy: -29.277
bonds (distance) P-C4' energy: -29.451
flat angles C4'-P-C4' energy: -23.667
flat angles P-C4'-P energy: -21.978
tors. eta vs tors. theta energy: -29.035
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: 1, replica: 10
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -554.062479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.062479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.401559 (E_RNA)
where:
Base-Base interactions energy: -384.653
where: short stacking energy: -156.527
Base-Backbone interact. energy: -0.317
local terms energy: -169.431564
where:
bonds (distance) C4'-P energy: -33.286
bonds (distance) P-C4' energy: -36.089
flat angles C4'-P-C4' energy: -32.257
flat angles P-C4'-P energy: -25.286
tors. eta vs tors. theta energy: -42.513
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: 3
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -540.216508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.216508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.633438 (E_RNA)
where:
Base-Base interactions energy: -373.109
where: short stacking energy: -146.945
Base-Backbone interact. energy: 0.193
local terms energy: -167.717308
where:
bonds (distance) C4'-P energy: -32.185
bonds (distance) P-C4' energy: -35.071
flat angles C4'-P-C4' energy: -37.902
flat angles P-C4'-P energy: -22.502
tors. eta vs tors. theta energy: -40.058
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -515.413133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.413133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.874344 (E_RNA)
where:
Base-Base interactions energy: -352.781
where: short stacking energy: -145.967
Base-Backbone interact. energy: -0.931
local terms energy: -162.162116
where:
bonds (distance) C4'-P energy: -28.618
bonds (distance) P-C4' energy: -32.020
flat angles C4'-P-C4' energy: -38.173
flat angles P-C4'-P energy: -19.621
tors. eta vs tors. theta energy: -43.730
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -501.600795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.600795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.019535 (E_RNA)
where:
Base-Base interactions energy: -354.478
where: short stacking energy: -142.356
Base-Backbone interact. energy: -0.247
local terms energy: -147.294143
where:
bonds (distance) C4'-P energy: -29.791
bonds (distance) P-C4' energy: -36.060
flat angles C4'-P-C4' energy: -30.096
flat angles P-C4'-P energy: -17.438
tors. eta vs tors. theta energy: -33.909
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: 9
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -478.890658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.890658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.030397 (E_RNA)
where:
Base-Base interactions energy: -341.312
where: short stacking energy: -132.291
Base-Backbone interact. energy: 3.007
local terms energy: -140.725845
where:
bonds (distance) C4'-P energy: -25.423
bonds (distance) P-C4' energy: -29.938
flat angles C4'-P-C4' energy: -32.595
flat angles P-C4'-P energy: -18.642
tors. eta vs tors. theta energy: -34.128
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -488.544542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.544542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.769497 (E_RNA)
where:
Base-Base interactions energy: -331.452
where: short stacking energy: -134.490
Base-Backbone interact. energy: -1.513
local terms energy: -155.804480
where:
bonds (distance) C4'-P energy: -29.301
bonds (distance) P-C4' energy: -27.884
flat angles C4'-P-C4' energy: -35.096
flat angles P-C4'-P energy: -27.061
tors. eta vs tors. theta energy: -36.463
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: 6
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -462.228625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.228625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.191430 (E_RNA)
where:
Base-Base interactions energy: -321.123
where: short stacking energy: -117.361
Base-Backbone interact. energy: -0.572
local terms energy: -141.496671
where:
bonds (distance) C4'-P energy: -27.119
bonds (distance) P-C4' energy: -30.938
flat angles C4'-P-C4' energy: -35.588
flat angles P-C4'-P energy: -13.574
tors. eta vs tors. theta energy: -34.277
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -452.132912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.132912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.464712 (E_RNA)
where:
Base-Base interactions energy: -313.589
where: short stacking energy: -125.873
Base-Backbone interact. energy: 1.433
local terms energy: -144.308188
where:
bonds (distance) C4'-P energy: -25.174
bonds (distance) P-C4' energy: -24.758
flat angles C4'-P-C4' energy: -33.773
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -40.097
Dist. restrs. and SS energy: 4.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -444.218742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.218742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.563450 (E_RNA)
where:
Base-Base interactions energy: -312.733
where: short stacking energy: -117.518
Base-Backbone interact. energy: 0.176
local terms energy: -132.007131
where:
bonds (distance) C4'-P energy: -21.092
bonds (distance) P-C4' energy: -29.313
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -25.495
tors. eta vs tors. theta energy: -25.688
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: 382
Temperature: 1.350000
Total energy: -405.776997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.776997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.847231 (E_RNA)
where:
Base-Base interactions energy: -283.838
where: short stacking energy: -98.990
Base-Backbone interact. energy: -0.335
local terms energy: -122.674725
where:
bonds (distance) C4'-P energy: -31.820
bonds (distance) P-C4' energy: -25.046
flat angles C4'-P-C4' energy: -23.198
flat angles P-C4'-P energy: -19.973
tors. eta vs tors. theta energy: -22.638
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: 1, replica: 10
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -550.681437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.681437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.230488 (E_RNA)
where:
Base-Base interactions energy: -390.011
where: short stacking energy: -149.161
Base-Backbone interact. energy: -0.953
local terms energy: -160.266853
where:
bonds (distance) C4'-P energy: -28.740
bonds (distance) P-C4' energy: -29.285
flat angles C4'-P-C4' energy: -36.053
flat angles P-C4'-P energy: -26.735
tors. eta vs tors. theta energy: -39.454
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -537.074906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.074906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.704315 (E_RNA)
where:
Base-Base interactions energy: -368.894
where: short stacking energy: -165.519
Base-Backbone interact. energy: -0.550
local terms energy: -168.260146
where:
bonds (distance) C4'-P energy: -29.130
bonds (distance) P-C4' energy: -30.503
flat angles C4'-P-C4' energy: -39.500
flat angles P-C4'-P energy: -24.434
tors. eta vs tors. theta energy: -44.693
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: 3, replica: 7
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -518.445626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.445626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.762614 (E_RNA)
where:
Base-Base interactions energy: -358.884
where: short stacking energy: -149.964
Base-Backbone interact. energy: -0.179
local terms energy: -159.699144
where:
bonds (distance) C4'-P energy: -29.372
bonds (distance) P-C4' energy: -29.036
flat angles C4'-P-C4' energy: -35.868
flat angles P-C4'-P energy: -22.901
tors. eta vs tors. theta energy: -42.522
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: 4, replica: 4
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -490.533296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.533296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.663860 (E_RNA)
where:
Base-Base interactions energy: -330.118
where: short stacking energy: -126.367
Base-Backbone interact. energy: -0.872
local terms energy: -159.673556
where:
bonds (distance) C4'-P energy: -31.211
bonds (distance) P-C4' energy: -31.884
flat angles C4'-P-C4' energy: -33.891
flat angles P-C4'-P energy: -21.481
tors. eta vs tors. theta energy: -41.206
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -491.118146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.118146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.736383 (E_RNA)
where:
Base-Base interactions energy: -344.277
where: short stacking energy: -122.363
Base-Backbone interact. energy: -0.144
local terms energy: -147.315870
where:
bonds (distance) C4'-P energy: -32.987
bonds (distance) P-C4' energy: -34.430
flat angles C4'-P-C4' energy: -29.782
flat angles P-C4'-P energy: -14.116
tors. eta vs tors. theta energy: -36.001
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -487.436406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.436406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.610850 (E_RNA)
where:
Base-Base interactions energy: -349.780
where: short stacking energy: -130.479
Base-Backbone interact. energy: 0.667
local terms energy: -138.497807
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -28.362
flat angles C4'-P-C4' energy: -33.621
flat angles P-C4'-P energy: -13.809
tors. eta vs tors. theta energy: -34.211
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: 6
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -459.342040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.342040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.834856 (E_RNA)
where:
Base-Base interactions energy: -324.945
where: short stacking energy: -121.624
Base-Backbone interact. energy: -2.278
local terms energy: -133.611767
where:
bonds (distance) C4'-P energy: -26.406
bonds (distance) P-C4' energy: -26.155
flat angles C4'-P-C4' energy: -31.159
flat angles P-C4'-P energy: -13.931
tors. eta vs tors. theta energy: -35.961
Dist. restrs. and SS energy: 1.493 (S_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: 383
Temperature: 1.250000
Total energy: -466.692326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.692326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.036288 (E_RNA)
where:
Base-Base interactions energy: -324.855
where: short stacking energy: -129.153
Base-Backbone interact. energy: -0.734
local terms energy: -144.447899
where:
bonds (distance) C4'-P energy: -30.122
bonds (distance) P-C4' energy: -30.383
flat angles C4'-P-C4' energy: -26.004
flat angles P-C4'-P energy: -22.886
tors. eta vs tors. theta energy: -35.053
Dist. restrs. and SS energy: 3.344 (S_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: 383
Temperature: 1.300000
Total energy: -461.310234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.310234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.060817 (E_RNA)
where:
Base-Base interactions energy: -311.104
where: short stacking energy: -123.519
Base-Backbone interact. energy: 0.421
local terms energy: -151.377675
where:
bonds (distance) C4'-P energy: -32.469
bonds (distance) P-C4' energy: -32.957
flat angles C4'-P-C4' energy: -37.388
flat angles P-C4'-P energy: -11.482
tors. eta vs tors. theta energy: -37.082
Dist. restrs. and SS energy: 0.751 (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: 383
Temperature: 1.350000
Total energy: -418.538014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.538014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.959785 (E_RNA)
where:
Base-Base interactions energy: -279.403
where: short stacking energy: -113.843
Base-Backbone interact. energy: 0.219
local terms energy: -141.775671
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -28.057
flat angles C4'-P-C4' energy: -36.147
flat angles P-C4'-P energy: -16.922
tors. eta vs tors. theta energy: -32.550
Dist. restrs. and SS energy: 2.422 (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: 10
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -552.531767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.531767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.827232 (E_RNA)
where:
Base-Base interactions energy: -391.488
where: short stacking energy: -155.317
Base-Backbone interact. energy: -1.211
local terms energy: -160.127610
where:
bonds (distance) C4'-P energy: -30.759
bonds (distance) P-C4' energy: -31.537
flat angles C4'-P-C4' energy: -33.703
flat angles P-C4'-P energy: -22.140
tors. eta vs tors. theta energy: -41.988
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: 3
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -531.102211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.102211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.269899 (E_RNA)
where:
Base-Base interactions energy: -372.111
where: short stacking energy: -148.098
Base-Backbone interact. energy: -0.602
local terms energy: -158.556819
where:
bonds (distance) C4'-P energy: -31.042
bonds (distance) P-C4' energy: -33.188
flat angles C4'-P-C4' energy: -34.779
flat angles P-C4'-P energy: -13.357
tors. eta vs tors. theta energy: -46.192
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: 4
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -520.981688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.981688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.123494 (E_RNA)
where:
Base-Base interactions energy: -363.393
where: short stacking energy: -144.406
Base-Backbone interact. energy: 0.328
local terms energy: -158.058473
where:
bonds (distance) C4'-P energy: -24.455
bonds (distance) P-C4' energy: -40.723
flat angles C4'-P-C4' energy: -29.703
flat angles P-C4'-P energy: -21.289
tors. eta vs tors. theta energy: -41.889
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -493.081174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.081174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.536983 (E_RNA)
where:
Base-Base interactions energy: -342.354
where: short stacking energy: -127.887
Base-Backbone interact. energy: -0.266
local terms energy: -150.917261
where:
bonds (distance) C4'-P energy: -28.996
bonds (distance) P-C4' energy: -28.780
flat angles C4'-P-C4' energy: -36.369
flat angles P-C4'-P energy: -20.702
tors. eta vs tors. theta energy: -36.071
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: 5, replica: 1
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -498.208027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.208027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.559974 (E_RNA)
where:
Base-Base interactions energy: -362.631
where: short stacking energy: -136.789
Base-Backbone interact. energy: -0.712
local terms energy: -135.217001
where:
bonds (distance) C4'-P energy: -26.433
bonds (distance) P-C4' energy: -32.169
flat angles C4'-P-C4' energy: -27.505
flat angles P-C4'-P energy: -14.792
tors. eta vs tors. theta energy: -34.319
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: 9
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -488.544276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.544276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.830738 (E_RNA)
where:
Base-Base interactions energy: -348.914
where: short stacking energy: -141.877
Base-Backbone interact. energy: 1.830
local terms energy: -141.746753
where:
bonds (distance) C4'-P energy: -24.014
bonds (distance) P-C4' energy: -26.057
flat angles C4'-P-C4' energy: -32.698
flat angles P-C4'-P energy: -19.974
tors. eta vs tors. theta energy: -39.004
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: 6
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -462.696576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.696576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.185074 (E_RNA)
where:
Base-Base interactions energy: -321.250
where: short stacking energy: -121.693
Base-Backbone interact. energy: 5.506
local terms energy: -147.441645
where:
bonds (distance) C4'-P energy: -29.102
bonds (distance) P-C4' energy: -37.202
flat angles C4'-P-C4' energy: -33.204
flat angles P-C4'-P energy: -12.730
tors. eta vs tors. theta energy: -35.203
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: 8, replica: 8
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -457.952854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.952854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.540509 (E_RNA)
where:
Base-Base interactions energy: -307.556
where: short stacking energy: -124.985
Base-Backbone interact. energy: 1.437
local terms energy: -152.421616
where:
bonds (distance) C4'-P energy: -27.830
bonds (distance) P-C4' energy: -31.736
flat angles C4'-P-C4' energy: -34.949
flat angles P-C4'-P energy: -19.510
tors. eta vs tors. theta energy: -38.396
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: 2
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -450.246534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.246534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.638686 (E_RNA)
where:
Base-Base interactions energy: -308.006
where: short stacking energy: -110.467
Base-Backbone interact. energy: -0.491
local terms energy: -142.141109
where:
bonds (distance) C4'-P energy: -33.648
bonds (distance) P-C4' energy: -26.375
flat angles C4'-P-C4' energy: -25.428
flat angles P-C4'-P energy: -22.008
tors. eta vs tors. theta energy: -34.682
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: 384
Temperature: 1.350000
Total energy: -413.470615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.470615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.894977 (E_RNA)
where:
Base-Base interactions energy: -294.207
where: short stacking energy: -106.607
Base-Backbone interact. energy: -0.702
local terms energy: -119.986489
where:
bonds (distance) C4'-P energy: -19.275
bonds (distance) P-C4' energy: -28.995
flat angles C4'-P-C4' energy: -23.572
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -26.471
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: 10
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -567.786999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.786999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.199325 (E_RNA)
where:
Base-Base interactions energy: -398.151
where: short stacking energy: -156.726
Base-Backbone interact. energy: -0.823
local terms energy: -169.225115
where:
bonds (distance) C4'-P energy: -32.645
bonds (distance) P-C4' energy: -32.333
flat angles C4'-P-C4' energy: -37.018
flat angles P-C4'-P energy: -23.716
tors. eta vs tors. theta energy: -43.513
Dist. restrs. and SS energy: 0.412 (S_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: 385
Temperature: 0.950000
Total energy: -534.067814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.067814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.435867 (E_RNA)
where:
Base-Base interactions energy: -370.408
where: short stacking energy: -147.077
Base-Backbone interact. energy: -0.156
local terms energy: -163.871680
where:
bonds (distance) C4'-P energy: -31.970
bonds (distance) P-C4' energy: -33.978
flat angles C4'-P-C4' energy: -31.126
flat angles P-C4'-P energy: -22.805
tors. eta vs tors. theta energy: -43.993
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: 3, replica: 4
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -505.115065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.115065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.234297 (E_RNA)
where:
Base-Base interactions energy: -357.608
where: short stacking energy: -142.292
Base-Backbone interact. energy: -0.492
local terms energy: -147.134582
where:
bonds (distance) C4'-P energy: -29.414
bonds (distance) P-C4' energy: -30.677
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -21.027
tors. eta vs tors. theta energy: -36.588
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: 385
Temperature: 1.050000
Total energy: -512.692864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.692864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.706816 (E_RNA)
where:
Base-Base interactions energy: -369.757
where: short stacking energy: -146.247
Base-Backbone interact. energy: -0.472
local terms energy: -142.478220
where:
bonds (distance) C4'-P energy: -30.382
bonds (distance) P-C4' energy: -33.117
flat angles C4'-P-C4' energy: -28.230
flat angles P-C4'-P energy: -11.979
tors. eta vs tors. theta energy: -38.771
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -492.365751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.365751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.616628 (E_RNA)
where:
Base-Base interactions energy: -343.936
where: short stacking energy: -134.922
Base-Backbone interact. energy: 0.243
local terms energy: -148.923962
where:
bonds (distance) C4'-P energy: -29.870
bonds (distance) P-C4' energy: -32.841
flat angles C4'-P-C4' energy: -28.215
flat angles P-C4'-P energy: -18.838
tors. eta vs tors. theta energy: -39.160
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -484.858856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.858856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.488757 (E_RNA)
where:
Base-Base interactions energy: -340.527
where: short stacking energy: -134.855
Base-Backbone interact. energy: -0.724
local terms energy: -144.238654
where:
bonds (distance) C4'-P energy: -30.582
bonds (distance) P-C4' energy: -27.402
flat angles C4'-P-C4' energy: -31.283
flat angles P-C4'-P energy: -21.205
tors. eta vs tors. theta energy: -33.766
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: 6
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -457.347826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.347826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.585356 (E_RNA)
where:
Base-Base interactions energy: -317.864
where: short stacking energy: -113.809
Base-Backbone interact. energy: -2.246
local terms energy: -137.474621
where:
bonds (distance) C4'-P energy: -30.485
bonds (distance) P-C4' energy: -28.348
flat angles C4'-P-C4' energy: -32.876
flat angles P-C4'-P energy: -16.215
tors. eta vs tors. theta energy: -29.550
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -450.998694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.998694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.691257 (E_RNA)
where:
Base-Base interactions energy: -332.068
where: short stacking energy: -130.045
Base-Backbone interact. energy: 0.744
local terms energy: -122.367029
where:
bonds (distance) C4'-P energy: -18.479
bonds (distance) P-C4' energy: -26.516
flat angles C4'-P-C4' energy: -28.110
flat angles P-C4'-P energy: -16.287
tors. eta vs tors. theta energy: -32.975
Dist. restrs. and SS energy: 2.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -437.885112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.885112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.710754 (E_RNA)
where:
Base-Base interactions energy: -297.644
where: short stacking energy: -116.639
Base-Backbone interact. energy: -0.561
local terms energy: -140.505475
where:
bonds (distance) C4'-P energy: -22.524
bonds (distance) P-C4' energy: -31.640
flat angles C4'-P-C4' energy: -33.149
flat angles P-C4'-P energy: -19.514
tors. eta vs tors. theta energy: -33.678
Dist. restrs. and SS energy: 0.826 (S_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: 385
Temperature: 1.350000
Total energy: -386.754593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.754593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.828227 (E_RNA)
where:
Base-Base interactions energy: -278.649
where: short stacking energy: -99.650
Base-Backbone interact. energy: 0.593
local terms energy: -109.771347
where:
bonds (distance) C4'-P energy: -22.770
bonds (distance) P-C4' energy: -19.296
flat angles C4'-P-C4' energy: -33.181
flat angles P-C4'-P energy: -10.765
tors. eta vs tors. theta energy: -23.760
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: 1, replica: 10
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -552.615823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.615823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.078524 (E_RNA)
where:
Base-Base interactions energy: -386.964
where: short stacking energy: -151.648
Base-Backbone interact. energy: -0.283
local terms energy: -165.831585
where:
bonds (distance) C4'-P energy: -31.637
bonds (distance) P-C4' energy: -33.838
flat angles C4'-P-C4' energy: -38.345
flat angles P-C4'-P energy: -19.544
tors. eta vs tors. theta energy: -42.468
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: 2, replica: 3
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -535.344835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.344835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.609872 (E_RNA)
where:
Base-Base interactions energy: -374.660
where: short stacking energy: -143.119
Base-Backbone interact. energy: -1.468
local terms energy: -159.481082
where:
bonds (distance) C4'-P energy: -27.325
bonds (distance) P-C4' energy: -34.133
flat angles C4'-P-C4' energy: -33.734
flat angles P-C4'-P energy: -21.417
tors. eta vs tors. theta energy: -42.873
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -516.896549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.896549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.132941 (E_RNA)
where:
Base-Base interactions energy: -362.045
where: short stacking energy: -141.372
Base-Backbone interact. energy: 1.496
local terms energy: -156.584631
where:
bonds (distance) C4'-P energy: -29.055
bonds (distance) P-C4' energy: -34.116
flat angles C4'-P-C4' energy: -32.043
flat angles P-C4'-P energy: -21.441
tors. eta vs tors. theta energy: -39.929
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -509.944599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.944599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.204306 (E_RNA)
where:
Base-Base interactions energy: -350.054
where: short stacking energy: -146.917
Base-Backbone interact. energy: -0.401
local terms energy: -159.749176
where:
bonds (distance) C4'-P energy: -30.468
bonds (distance) P-C4' energy: -36.378
flat angles C4'-P-C4' energy: -36.062
flat angles P-C4'-P energy: -19.423
tors. eta vs tors. theta energy: -37.419
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -488.515924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.515924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.749430 (E_RNA)
where:
Base-Base interactions energy: -332.716
where: short stacking energy: -128.741
Base-Backbone interact. energy: 0.168
local terms energy: -156.201665
where:
bonds (distance) C4'-P energy: -32.168
bonds (distance) P-C4' energy: -33.526
flat angles C4'-P-C4' energy: -32.975
flat angles P-C4'-P energy: -20.702
tors. eta vs tors. theta energy: -36.830
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: 7
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -492.053107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.053107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.155951 (E_RNA)
where:
Base-Base interactions energy: -333.708
where: short stacking energy: -134.918
Base-Backbone interact. energy: -0.520
local terms energy: -157.928179
where:
bonds (distance) C4'-P energy: -29.011
bonds (distance) P-C4' energy: -32.799
flat angles C4'-P-C4' energy: -35.479
flat angles P-C4'-P energy: -22.381
tors. eta vs tors. theta energy: -38.259
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: 2
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -483.629823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.629823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.041333 (E_RNA)
where:
Base-Base interactions energy: -328.169
where: short stacking energy: -136.164
Base-Backbone interact. energy: 0.322
local terms energy: -156.194752
where:
bonds (distance) C4'-P energy: -34.328
bonds (distance) P-C4' energy: -28.019
flat angles C4'-P-C4' energy: -36.320
flat angles P-C4'-P energy: -20.927
tors. eta vs tors. theta energy: -36.602
Dist. restrs. and SS energy: 0.412 (S_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: 386
Temperature: 1.250000
Total energy: -447.595512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.595512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.001002 (E_RNA)
where:
Base-Base interactions energy: -319.421
where: short stacking energy: -124.767
Base-Backbone interact. energy: -1.665
local terms energy: -126.914994
where:
bonds (distance) C4'-P energy: -21.697
bonds (distance) P-C4' energy: -24.045
flat angles C4'-P-C4' energy: -32.899
flat angles P-C4'-P energy: -18.012
tors. eta vs tors. theta energy: -30.263
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: 9, replica: 8
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -452.584841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.584841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.657609 (E_RNA)
where:
Base-Base interactions energy: -325.174
where: short stacking energy: -125.645
Base-Backbone interact. energy: 0.237
local terms energy: -128.721169
where:
bonds (distance) C4'-P energy: -31.762
bonds (distance) P-C4' energy: -12.417
flat angles C4'-P-C4' energy: -23.951
flat angles P-C4'-P energy: -24.233
tors. eta vs tors. theta energy: -36.359
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -403.197573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.197573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.986020 (E_RNA)
where:
Base-Base interactions energy: -289.249
where: short stacking energy: -105.062
Base-Backbone interact. energy: 2.181
local terms energy: -117.917542
where:
bonds (distance) C4'-P energy: -27.630
bonds (distance) P-C4' energy: -21.323
flat angles C4'-P-C4' energy: -29.539
flat angles P-C4'-P energy: -18.112
tors. eta vs tors. theta energy: -21.314
Dist. restrs. and SS energy: 1.788 (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: 10
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -549.749249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.749249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.393119 (E_RNA)
where:
Base-Base interactions energy: -384.378
where: short stacking energy: -165.927
Base-Backbone interact. energy: 0.334
local terms energy: -166.348481
where:
bonds (distance) C4'-P energy: -29.104
bonds (distance) P-C4' energy: -31.907
flat angles C4'-P-C4' energy: -36.074
flat angles P-C4'-P energy: -22.418
tors. eta vs tors. theta energy: -46.846
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: 2, replica: 3
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -528.290789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.290789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.631591 (E_RNA)
where:
Base-Base interactions energy: -364.821
where: short stacking energy: -143.777
Base-Backbone interact. energy: -0.512
local terms energy: -163.298267
where:
bonds (distance) C4'-P energy: -29.144
bonds (distance) P-C4' energy: -30.444
flat angles C4'-P-C4' energy: -33.066
flat angles P-C4'-P energy: -28.830
tors. eta vs tors. theta energy: -41.814
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: 3, replica: 4
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -515.886147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.886147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.056895 (E_RNA)
where:
Base-Base interactions energy: -348.569
where: short stacking energy: -138.812
Base-Backbone interact. energy: -1.358
local terms energy: -166.130305
where:
bonds (distance) C4'-P energy: -37.200
bonds (distance) P-C4' energy: -34.731
flat angles C4'-P-C4' energy: -36.728
flat angles P-C4'-P energy: -19.868
tors. eta vs tors. theta energy: -37.604
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -510.042987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.042987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.177384 (E_RNA)
where:
Base-Base interactions energy: -348.775
where: short stacking energy: -141.679
Base-Backbone interact. energy: 0.905
local terms energy: -162.307339
where:
bonds (distance) C4'-P energy: -33.112
bonds (distance) P-C4' energy: -30.210
flat angles C4'-P-C4' energy: -37.413
flat angles P-C4'-P energy: -21.031
tors. eta vs tors. theta energy: -40.541
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -502.105752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.105752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.494736 (E_RNA)
where:
Base-Base interactions energy: -349.312
where: short stacking energy: -144.512
Base-Backbone interact. energy: -0.477
local terms energy: -152.706187
where:
bonds (distance) C4'-P energy: -30.750
bonds (distance) P-C4' energy: -29.563
flat angles C4'-P-C4' energy: -27.824
flat angles P-C4'-P energy: -22.361
tors. eta vs tors. theta energy: -42.208
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: 7
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -483.210443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.210443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.564218 (E_RNA)
where:
Base-Base interactions energy: -337.882
where: short stacking energy: -125.558
Base-Backbone interact. energy: -0.337
local terms energy: -146.345223
where:
bonds (distance) C4'-P energy: -26.613
bonds (distance) P-C4' energy: -30.706
flat angles C4'-P-C4' energy: -32.210
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -34.183
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -467.076373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.076373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.491490 (E_RNA)
where:
Base-Base interactions energy: -326.858
where: short stacking energy: -123.236
Base-Backbone interact. energy: -0.526
local terms energy: -140.107167
where:
bonds (distance) C4'-P energy: -33.061
bonds (distance) P-C4' energy: -23.308
flat angles C4'-P-C4' energy: -32.271
flat angles P-C4'-P energy: -17.253
tors. eta vs tors. theta energy: -34.214
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: 6
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -440.624412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.624412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.228578 (E_RNA)
where:
Base-Base interactions energy: -306.733
where: short stacking energy: -115.024
Base-Backbone interact. energy: -0.320
local terms energy: -134.175418
where:
bonds (distance) C4'-P energy: -27.127
bonds (distance) P-C4' energy: -31.524
flat angles C4'-P-C4' energy: -26.819
flat angles P-C4'-P energy: -16.983
tors. eta vs tors. theta energy: -31.722
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: 8
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -448.111948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.111948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.561318 (E_RNA)
where:
Base-Base interactions energy: -310.090
where: short stacking energy: -130.029
Base-Backbone interact. energy: -0.636
local terms energy: -138.835788
where:
bonds (distance) C4'-P energy: -26.222
bonds (distance) P-C4' energy: -24.915
flat angles C4'-P-C4' energy: -29.241
flat angles P-C4'-P energy: -19.311
tors. eta vs tors. theta energy: -39.147
Dist. restrs. and SS energy: 1.449 (S_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: 387
Temperature: 1.350000
Total energy: -411.141605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.141605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.472571 (E_RNA)
where:
Base-Base interactions energy: -289.588
where: short stacking energy: -103.228
Base-Backbone interact. energy: -1.138
local terms energy: -122.746982
where:
bonds (distance) C4'-P energy: -24.654
bonds (distance) P-C4' energy: -23.150
flat angles C4'-P-C4' energy: -25.865
flat angles P-C4'-P energy: -20.491
tors. eta vs tors. theta energy: -28.586
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: 1, replica: 10
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -543.954227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.954227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.507842 (E_RNA)
where:
Base-Base interactions energy: -369.261
where: short stacking energy: -159.405
Base-Backbone interact. energy: -3.760
local terms energy: -171.487217
where:
bonds (distance) C4'-P energy: -28.157
bonds (distance) P-C4' energy: -36.059
flat angles C4'-P-C4' energy: -40.501
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -44.489
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: 3
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -540.527930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.527930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.114975 (E_RNA)
where:
Base-Base interactions energy: -367.387
where: short stacking energy: -161.831
Base-Backbone interact. energy: -0.737
local terms energy: -172.991201
where:
bonds (distance) C4'-P energy: -35.218
bonds (distance) P-C4' energy: -34.115
flat angles C4'-P-C4' energy: -37.746
flat angles P-C4'-P energy: -21.446
tors. eta vs tors. theta energy: -44.466
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: 3, replica: 4
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -516.369863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.369863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.599338 (E_RNA)
where:
Base-Base interactions energy: -351.466
where: short stacking energy: -146.766
Base-Backbone interact. energy: -1.020
local terms energy: -164.113413
where:
bonds (distance) C4'-P energy: -32.054
bonds (distance) P-C4' energy: -35.068
flat angles C4'-P-C4' energy: -35.596
flat angles P-C4'-P energy: -18.549
tors. eta vs tors. theta energy: -42.846
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: 388
Temperature: 1.050000
Total energy: -520.110645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.110645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.193719 (E_RNA)
where:
Base-Base interactions energy: -362.424
where: short stacking energy: -149.952
Base-Backbone interact. energy: -1.308
local terms energy: -156.461269
where:
bonds (distance) C4'-P energy: -28.142
bonds (distance) P-C4' energy: -34.315
flat angles C4'-P-C4' energy: -28.015
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -42.948
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -500.847621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.847621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.621513 (E_RNA)
where:
Base-Base interactions energy: -359.247
where: short stacking energy: -152.029
Base-Backbone interact. energy: 0.225
local terms energy: -142.600397
where:
bonds (distance) C4'-P energy: -19.938
bonds (distance) P-C4' energy: -27.727
flat angles C4'-P-C4' energy: -35.915
flat angles P-C4'-P energy: -17.951
tors. eta vs tors. theta energy: -41.070
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: 6, replica: 9
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -484.034414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.034414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.925586 (E_RNA)
where:
Base-Base interactions energy: -349.168
where: short stacking energy: -132.342
Base-Backbone interact. energy: 1.001
local terms energy: -136.759094
where:
bonds (distance) C4'-P energy: -23.911
bonds (distance) P-C4' energy: -27.670
flat angles C4'-P-C4' energy: -28.465
flat angles P-C4'-P energy: -20.779
tors. eta vs tors. theta energy: -35.935
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -455.734857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.734857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.784511 (E_RNA)
where:
Base-Base interactions energy: -313.958
where: short stacking energy: -135.991
Base-Backbone interact. energy: -0.174
local terms energy: -142.652412
where:
bonds (distance) C4'-P energy: -23.083
bonds (distance) P-C4' energy: -27.300
flat angles C4'-P-C4' energy: -29.917
flat angles P-C4'-P energy: -23.771
tors. eta vs tors. theta energy: -38.581
Dist. restrs. and SS energy: 1.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -448.406964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.406964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.360049 (E_RNA)
where:
Base-Base interactions energy: -301.736
where: short stacking energy: -117.830
Base-Backbone interact. energy: -1.237
local terms energy: -147.387554
where:
bonds (distance) C4'-P energy: -29.850
bonds (distance) P-C4' energy: -31.818
flat angles C4'-P-C4' energy: -31.478
flat angles P-C4'-P energy: -17.823
tors. eta vs tors. theta energy: -36.419
Dist. restrs. and SS energy: 1.953 (S_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: 388
Temperature: 1.300000
Total energy: -414.913122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.913122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.189100 (E_RNA)
where:
Base-Base interactions energy: -289.672
where: short stacking energy: -99.216
Base-Backbone interact. energy: 2.545
local terms energy: -128.062543
where:
bonds (distance) C4'-P energy: -25.005
bonds (distance) P-C4' energy: -29.990
flat angles C4'-P-C4' energy: -29.176
flat angles P-C4'-P energy: -18.833
tors. eta vs tors. theta energy: -25.059
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -415.774953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.774953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.556245 (E_RNA)
where:
Base-Base interactions energy: -298.461
where: short stacking energy: -111.541
Base-Backbone interact. energy: -0.533
local terms energy: -117.563111
where:
bonds (distance) C4'-P energy: -22.821
bonds (distance) P-C4' energy: -30.845
flat angles C4'-P-C4' energy: -26.186
flat angles P-C4'-P energy: -10.670
tors. eta vs tors. theta energy: -27.041
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -535.280908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.280908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.754653 (E_RNA)
where:
Base-Base interactions energy: -371.071
where: short stacking energy: -149.503
Base-Backbone interact. energy: -0.334
local terms energy: -164.349686
where:
bonds (distance) C4'-P energy: -33.186
bonds (distance) P-C4' energy: -33.511
flat angles C4'-P-C4' energy: -35.294
flat angles P-C4'-P energy: -21.219
tors. eta vs tors. theta energy: -41.139
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: 4
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -539.544724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.544724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.845920 (E_RNA)
where:
Base-Base interactions energy: -368.637
where: short stacking energy: -153.109
Base-Backbone interact. energy: 0.561
local terms energy: -171.769898
where:
bonds (distance) C4'-P energy: -33.922
bonds (distance) P-C4' energy: -34.895
flat angles C4'-P-C4' energy: -37.572
flat angles P-C4'-P energy: -23.217
tors. eta vs tors. theta energy: -42.163
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: 3
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -526.493943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.493943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.913993 (E_RNA)
where:
Base-Base interactions energy: -358.550
where: short stacking energy: -138.492
Base-Backbone interact. energy: -0.741
local terms energy: -167.623592
where:
bonds (distance) C4'-P energy: -31.910
bonds (distance) P-C4' energy: -31.640
flat angles C4'-P-C4' energy: -35.954
flat angles P-C4'-P energy: -23.795
tors. eta vs tors. theta energy: -44.325
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: 7
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -495.352388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.352388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.514312 (E_RNA)
where:
Base-Base interactions energy: -338.241
where: short stacking energy: -140.259
Base-Backbone interact. energy: -1.985
local terms energy: -156.288000
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -35.258
flat angles C4'-P-C4' energy: -30.858
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -39.724
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: 5, replica: 1
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -504.130296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.130296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.451030 (E_RNA)
where:
Base-Base interactions energy: -347.422
where: short stacking energy: -140.498
Base-Backbone interact. energy: -0.597
local terms energy: -156.432064
where:
bonds (distance) C4'-P energy: -25.929
bonds (distance) P-C4' energy: -30.965
flat angles C4'-P-C4' energy: -34.857
flat angles P-C4'-P energy: -25.918
tors. eta vs tors. theta energy: -38.762
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -483.385946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.385946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.061493 (E_RNA)
where:
Base-Base interactions energy: -348.118
where: short stacking energy: -133.939
Base-Backbone interact. energy: -0.944
local terms energy: -135.000320
where:
bonds (distance) C4'-P energy: -17.804
bonds (distance) P-C4' energy: -32.882
flat angles C4'-P-C4' energy: -32.825
flat angles P-C4'-P energy: -14.670
tors. eta vs tors. theta energy: -36.820
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -464.709557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.709557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.238741 (E_RNA)
where:
Base-Base interactions energy: -327.309
where: short stacking energy: -133.549
Base-Backbone interact. energy: 0.388
local terms energy: -138.318289
where:
bonds (distance) C4'-P energy: -29.204
bonds (distance) P-C4' energy: -22.256
flat angles C4'-P-C4' energy: -35.272
flat angles P-C4'-P energy: -16.691
tors. eta vs tors. theta energy: -34.897
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -443.221858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.221858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.508224 (E_RNA)
where:
Base-Base interactions energy: -309.646
where: short stacking energy: -120.079
Base-Backbone interact. energy: -1.053
local terms energy: -132.809209
where:
bonds (distance) C4'-P energy: -25.000
bonds (distance) P-C4' energy: -35.004
flat angles C4'-P-C4' energy: -25.866
flat angles P-C4'-P energy: -18.431
tors. eta vs tors. theta energy: -28.509
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: 9, replica: 2
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -433.157981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.157981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.824618 (E_RNA)
where:
Base-Base interactions energy: -297.394
where: short stacking energy: -103.035
Base-Backbone interact. energy: -0.463
local terms energy: -135.967824
where:
bonds (distance) C4'-P energy: -32.830
bonds (distance) P-C4' energy: -25.435
flat angles C4'-P-C4' energy: -30.757
flat angles P-C4'-P energy: -14.627
tors. eta vs tors. theta energy: -32.318
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -424.191718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.191718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.932714 (E_RNA)
where:
Base-Base interactions energy: -302.967
where: short stacking energy: -114.985
Base-Backbone interact. energy: -0.336
local terms energy: -121.629656
where:
bonds (distance) C4'-P energy: -15.679
bonds (distance) P-C4' energy: -29.374
flat angles C4'-P-C4' energy: -27.722
flat angles P-C4'-P energy: -17.863
tors. eta vs tors. theta energy: -30.991
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: 10
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -549.019658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.019658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.449034 (E_RNA)
where:
Base-Base interactions energy: -382.692
where: short stacking energy: -159.424
Base-Backbone interact. energy: -0.373
local terms energy: -166.383646
where:
bonds (distance) C4'-P energy: -33.368
bonds (distance) P-C4' energy: -34.524
flat angles C4'-P-C4' energy: -34.109
flat angles P-C4'-P energy: -22.712
tors. eta vs tors. theta energy: -41.671
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -528.477490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.477490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.394782 (E_RNA)
where:
Base-Base interactions energy: -366.841
where: short stacking energy: -155.701
Base-Backbone interact. energy: 0.488
local terms energy: -163.041396
where:
bonds (distance) C4'-P energy: -32.117
bonds (distance) P-C4' energy: -33.785
flat angles C4'-P-C4' energy: -35.441
flat angles P-C4'-P energy: -20.001
tors. eta vs tors. theta energy: -41.697
Dist. restrs. and SS energy: 0.917 (S_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: 390
Temperature: 1.000000
Total energy: -521.221139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.221139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.101175 (E_RNA)
where:
Base-Base interactions energy: -352.434
where: short stacking energy: -158.939
Base-Backbone interact. energy: 0.140
local terms energy: -169.806879
where:
bonds (distance) C4'-P energy: -33.289
bonds (distance) P-C4' energy: -34.652
flat angles C4'-P-C4' energy: -36.815
flat angles P-C4'-P energy: -20.271
tors. eta vs tors. theta energy: -44.780
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: 4, replica: 3
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -504.477814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.477814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.067965 (E_RNA)
where:
Base-Base interactions energy: -350.079
where: short stacking energy: -155.682
Base-Backbone interact. energy: -0.522
local terms energy: -154.467262
where:
bonds (distance) C4'-P energy: -28.648
bonds (distance) P-C4' energy: -29.947
flat angles C4'-P-C4' energy: -31.951
flat angles P-C4'-P energy: -18.259
tors. eta vs tors. theta energy: -45.662
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -492.997479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.997479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.185126 (E_RNA)
where:
Base-Base interactions energy: -347.464
where: short stacking energy: -145.031
Base-Backbone interact. energy: -0.059
local terms energy: -145.662584
where:
bonds (distance) C4'-P energy: -32.192
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -23.152
tors. eta vs tors. theta energy: -34.238
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: 9
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -492.677431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.677431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.017171 (E_RNA)
where:
Base-Base interactions energy: -349.245
where: short stacking energy: -134.288
Base-Backbone interact. energy: -1.253
local terms energy: -142.518514
where:
bonds (distance) C4'-P energy: -23.900
bonds (distance) P-C4' energy: -31.807
flat angles C4'-P-C4' energy: -26.904
flat angles P-C4'-P energy: -21.279
tors. eta vs tors. theta energy: -38.629
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -467.606889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.606889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.791582 (E_RNA)
where:
Base-Base interactions energy: -321.612
where: short stacking energy: -136.494
Base-Backbone interact. energy: 1.297
local terms energy: -147.476513
where:
bonds (distance) C4'-P energy: -26.894
bonds (distance) P-C4' energy: -26.521
flat angles C4'-P-C4' energy: -32.817
flat angles P-C4'-P energy: -17.621
tors. eta vs tors. theta energy: -43.624
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -422.990633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.990633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.272183 (E_RNA)
where:
Base-Base interactions energy: -298.541
where: short stacking energy: -113.839
Base-Backbone interact. energy: 0.044
local terms energy: -125.775016
where:
bonds (distance) C4'-P energy: -30.699
bonds (distance) P-C4' energy: -26.208
flat angles C4'-P-C4' energy: -26.846
flat angles P-C4'-P energy: -16.200
tors. eta vs tors. theta energy: -25.822
Dist. restrs. and SS energy: 1.282 (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: 2
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -431.991906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.991906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.432027 (E_RNA)
where:
Base-Base interactions energy: -306.581
where: short stacking energy: -113.834
Base-Backbone interact. energy: 3.471
local terms energy: -129.322023
where:
bonds (distance) C4'-P energy: -25.100
bonds (distance) P-C4' energy: -30.756
flat angles C4'-P-C4' energy: -23.212
flat angles P-C4'-P energy: -17.787
tors. eta vs tors. theta energy: -32.467
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -448.495362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.495362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.320480 (E_RNA)
where:
Base-Base interactions energy: -313.931
where: short stacking energy: -120.429
Base-Backbone interact. energy: 0.164
local terms energy: -135.552963
where:
bonds (distance) C4'-P energy: -28.909
bonds (distance) P-C4' energy: -31.266
flat angles C4'-P-C4' energy: -35.245
flat angles P-C4'-P energy: -7.067
tors. eta vs tors. theta energy: -33.065
Dist. restrs. and SS energy: 0.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -533.869539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.869539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.168112 (E_RNA)
where:
Base-Base interactions energy: -365.440
where: short stacking energy: -145.282
Base-Backbone interact. energy: -0.960
local terms energy: -167.767677
where:
bonds (distance) C4'-P energy: -29.135
bonds (distance) P-C4' energy: -38.314
flat angles C4'-P-C4' energy: -34.476
flat angles P-C4'-P energy: -24.851
tors. eta vs tors. theta energy: -40.992
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: 4
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -532.242720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.242720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.616885 (E_RNA)
where:
Base-Base interactions energy: -364.752
where: short stacking energy: -150.519
Base-Backbone interact. energy: 0.344
local terms energy: -168.209747
where:
bonds (distance) C4'-P energy: -36.873
bonds (distance) P-C4' energy: -27.429
flat angles C4'-P-C4' energy: -37.306
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -44.062
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: 3, replica: 7
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -516.993201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.993201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.752700 (E_RNA)
where:
Base-Base interactions energy: -354.063
where: short stacking energy: -132.009
Base-Backbone interact. energy: 0.673
local terms energy: -164.363588
where:
bonds (distance) C4'-P energy: -36.323
bonds (distance) P-C4' energy: -31.562
flat angles C4'-P-C4' energy: -33.441
flat angles P-C4'-P energy: -25.036
tors. eta vs tors. theta energy: -38.002
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: 4, replica: 1
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -514.656496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.656496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.262868 (E_RNA)
where:
Base-Base interactions energy: -358.679
where: short stacking energy: -144.195
Base-Backbone interact. energy: 0.166
local terms energy: -156.749891
where:
bonds (distance) C4'-P energy: -33.160
bonds (distance) P-C4' energy: -28.254
flat angles C4'-P-C4' energy: -33.865
flat angles P-C4'-P energy: -19.541
tors. eta vs tors. theta energy: -41.930
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: 5, replica: 3
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -498.336559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.336559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.080911 (E_RNA)
where:
Base-Base interactions energy: -350.359
where: short stacking energy: -146.497
Base-Backbone interact. energy: -0.940
local terms energy: -147.781471
where:
bonds (distance) C4'-P energy: -18.883
bonds (distance) P-C4' energy: -29.829
flat angles C4'-P-C4' energy: -34.940
flat angles P-C4'-P energy: -25.120
tors. eta vs tors. theta energy: -39.009
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: 6
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -479.640652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.640652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.797158 (E_RNA)
where:
Base-Base interactions energy: -328.493
where: short stacking energy: -128.756
Base-Backbone interact. energy: -0.597
local terms energy: -150.707154
where:
bonds (distance) C4'-P energy: -25.729
bonds (distance) P-C4' energy: -30.076
flat angles C4'-P-C4' energy: -36.773
flat angles P-C4'-P energy: -21.916
tors. eta vs tors. theta energy: -36.213
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -487.261940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.261940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.732538 (E_RNA)
where:
Base-Base interactions energy: -355.098
where: short stacking energy: -135.345
Base-Backbone interact. energy: -0.239
local terms energy: -132.395649
where:
bonds (distance) C4'-P energy: -27.132
bonds (distance) P-C4' energy: -22.620
flat angles C4'-P-C4' energy: -31.646
flat angles P-C4'-P energy: -15.299
tors. eta vs tors. theta energy: -35.698
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: 8, replica: 2
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -470.768275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.768275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.944238 (E_RNA)
where:
Base-Base interactions energy: -327.325
where: short stacking energy: -122.882
Base-Backbone interact. energy: 0.862
local terms energy: -144.481381
where:
bonds (distance) C4'-P energy: -26.217
bonds (distance) P-C4' energy: -30.316
flat angles C4'-P-C4' energy: -31.005
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -35.776
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -441.088648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.088648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.339196 (E_RNA)
where:
Base-Base interactions energy: -293.286
where: short stacking energy: -105.631
Base-Backbone interact. energy: -1.129
local terms energy: -146.924707
where:
bonds (distance) C4'-P energy: -28.865
bonds (distance) P-C4' energy: -34.338
flat angles C4'-P-C4' energy: -30.643
flat angles P-C4'-P energy: -21.538
tors. eta vs tors. theta energy: -31.541
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: 10, replica: 8
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -415.128855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.128855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.853370 (E_RNA)
where:
Base-Base interactions energy: -283.748
where: short stacking energy: -114.677
Base-Backbone interact. energy: 1.049
local terms energy: -133.153900
where:
bonds (distance) C4'-P energy: -20.174
bonds (distance) P-C4' energy: -29.405
flat angles C4'-P-C4' energy: -30.132
flat angles P-C4'-P energy: -20.849
tors. eta vs tors. theta energy: -32.594
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -534.274380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.274380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.975871 (E_RNA)
where:
Base-Base interactions energy: -371.898
where: short stacking energy: -149.068
Base-Backbone interact. energy: 0.372
local terms energy: -163.450056
where:
bonds (distance) C4'-P energy: -29.405
bonds (distance) P-C4' energy: -38.382
flat angles C4'-P-C4' energy: -33.746
flat angles P-C4'-P energy: -20.517
tors. eta vs tors. theta energy: -41.400
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: 2, replica: 4
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -519.393719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.393719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.765683 (E_RNA)
where:
Base-Base interactions energy: -356.280
where: short stacking energy: -143.351
Base-Backbone interact. energy: -1.067
local terms energy: -162.418506
where:
bonds (distance) C4'-P energy: -26.512
bonds (distance) P-C4' energy: -37.661
flat angles C4'-P-C4' energy: -35.288
flat angles P-C4'-P energy: -23.104
tors. eta vs tors. theta energy: -39.855
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: 3, replica: 1
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -529.462664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.462664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.802637 (E_RNA)
where:
Base-Base interactions energy: -355.720
where: short stacking energy: -141.709
Base-Backbone interact. energy: -0.743
local terms energy: -173.339120
where:
bonds (distance) C4'-P energy: -35.561
bonds (distance) P-C4' energy: -36.867
flat angles C4'-P-C4' energy: -35.093
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -42.479
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -518.059989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.059989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.489748 (E_RNA)
where:
Base-Base interactions energy: -363.070
where: short stacking energy: -138.752
Base-Backbone interact. energy: 0.074
local terms energy: -155.493561
where:
bonds (distance) C4'-P energy: -27.579
bonds (distance) P-C4' energy: -34.098
flat angles C4'-P-C4' energy: -37.654
flat angles P-C4'-P energy: -17.100
tors. eta vs tors. theta energy: -39.063
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: 5, replica: 6
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -492.957732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.957732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.340534 (E_RNA)
where:
Base-Base interactions energy: -345.938
where: short stacking energy: -139.565
Base-Backbone interact. energy: -0.005
local terms energy: -147.397615
where:
bonds (distance) C4'-P energy: -19.090
bonds (distance) P-C4' energy: -27.432
flat angles C4'-P-C4' energy: -35.824
flat angles P-C4'-P energy: -28.363
tors. eta vs tors. theta energy: -36.688
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: 3
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -512.772081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.772081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.400364 (E_RNA)
where:
Base-Base interactions energy: -364.863
where: short stacking energy: -143.312
Base-Backbone interact. energy: -0.615
local terms energy: -147.922480
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -27.651
flat angles C4'-P-C4' energy: -34.127
flat angles P-C4'-P energy: -19.343
tors. eta vs tors. theta energy: -39.763
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: 7, replica: 9
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -467.534050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.534050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.084499 (E_RNA)
where:
Base-Base interactions energy: -339.343
where: short stacking energy: -132.061
Base-Backbone interact. energy: 0.244
local terms energy: -128.985208
where:
bonds (distance) C4'-P energy: -22.881
bonds (distance) P-C4' energy: -22.837
flat angles C4'-P-C4' energy: -33.533
flat angles P-C4'-P energy: -12.790
tors. eta vs tors. theta energy: -36.944
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: 8, replica: 2
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -450.841977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.841977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.022360 (E_RNA)
where:
Base-Base interactions energy: -324.195
where: short stacking energy: -125.956
Base-Backbone interact. energy: 0.219
local terms energy: -127.046840
where:
bonds (distance) C4'-P energy: -23.868
bonds (distance) P-C4' energy: -29.891
flat angles C4'-P-C4' energy: -27.501
flat angles P-C4'-P energy: -12.184
tors. eta vs tors. theta energy: -33.602
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -429.678310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.678310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.122260 (E_RNA)
where:
Base-Base interactions energy: -307.808
where: short stacking energy: -117.865
Base-Backbone interact. energy: -1.005
local terms energy: -121.309325
where:
bonds (distance) C4'-P energy: -18.648
bonds (distance) P-C4' energy: -18.771
flat angles C4'-P-C4' energy: -34.841
flat angles P-C4'-P energy: -19.743
tors. eta vs tors. theta energy: -29.307
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: 10, replica: 5
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -437.971929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.971929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.595268 (E_RNA)
where:
Base-Base interactions energy: -304.948
where: short stacking energy: -123.611
Base-Backbone interact. energy: -1.301
local terms energy: -132.346269
where:
bonds (distance) C4'-P energy: -30.101
bonds (distance) P-C4' energy: -27.577
flat angles C4'-P-C4' energy: -30.750
flat angles P-C4'-P energy: -15.601
tors. eta vs tors. theta energy: -28.317
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: 1, replica: 10
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -539.628008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.628008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.488336 (E_RNA)
where:
Base-Base interactions energy: -372.571
where: short stacking energy: -153.988
Base-Backbone interact. energy: 1.577
local terms energy: -169.493957
where:
bonds (distance) C4'-P energy: -36.180
bonds (distance) P-C4' energy: -29.457
flat angles C4'-P-C4' energy: -40.395
flat angles P-C4'-P energy: -22.687
tors. eta vs tors. theta energy: -40.775
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: 2, replica: 4
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -545.766920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.766920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.867939 (E_RNA)
where:
Base-Base interactions energy: -371.537
where: short stacking energy: -150.897
Base-Backbone interact. energy: -0.746
local terms energy: -173.585183
where:
bonds (distance) C4'-P energy: -33.557
bonds (distance) P-C4' energy: -38.479
flat angles C4'-P-C4' energy: -38.104
flat angles P-C4'-P energy: -22.557
tors. eta vs tors. theta energy: -40.888
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -523.970111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.970111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.760857 (E_RNA)
where:
Base-Base interactions energy: -364.535
where: short stacking energy: -157.029
Base-Backbone interact. energy: -0.398
local terms energy: -159.827992
where:
bonds (distance) C4'-P energy: -30.088
bonds (distance) P-C4' energy: -34.320
flat angles C4'-P-C4' energy: -34.103
flat angles P-C4'-P energy: -16.598
tors. eta vs tors. theta energy: -44.719
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: 4, replica: 6
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -505.688879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.688879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.931572 (E_RNA)
where:
Base-Base interactions energy: -357.034
where: short stacking energy: -142.615
Base-Backbone interact. energy: -0.202
local terms energy: -148.695705
where:
bonds (distance) C4'-P energy: -27.892
bonds (distance) P-C4' energy: -26.278
flat angles C4'-P-C4' energy: -32.342
flat angles P-C4'-P energy: -27.018
tors. eta vs tors. theta energy: -35.166
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: 7
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -506.708780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.708780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.447546 (E_RNA)
where:
Base-Base interactions energy: -350.214
where: short stacking energy: -136.555
Base-Backbone interact. energy: -0.926
local terms energy: -156.307613
where:
bonds (distance) C4'-P energy: -29.802
bonds (distance) P-C4' energy: -32.985
flat angles C4'-P-C4' energy: -33.988
flat angles P-C4'-P energy: -24.175
tors. eta vs tors. theta energy: -35.358
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: 6, replica: 3
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -494.792178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.792178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.696778 (E_RNA)
where:
Base-Base interactions energy: -344.529
where: short stacking energy: -146.879
Base-Backbone interact. energy: -1.241
local terms energy: -149.926331
where:
bonds (distance) C4'-P energy: -30.553
bonds (distance) P-C4' energy: -25.434
flat angles C4'-P-C4' energy: -35.643
flat angles P-C4'-P energy: -15.967
tors. eta vs tors. theta energy: -42.330
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: 7, replica: 9
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -452.963729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.963729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.391423 (E_RNA)
where:
Base-Base interactions energy: -316.932
where: short stacking energy: -121.530
Base-Backbone interact. energy: -0.998
local terms energy: -135.461366
where:
bonds (distance) C4'-P energy: -20.838
bonds (distance) P-C4' energy: -25.768
flat angles C4'-P-C4' energy: -32.509
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -32.057
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: 8
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -443.537589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.537589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.706790 (E_RNA)
where:
Base-Base interactions energy: -312.711
where: short stacking energy: -118.554
Base-Backbone interact. energy: -0.650
local terms energy: -130.345458
where:
bonds (distance) C4'-P energy: -19.359
bonds (distance) P-C4' energy: -31.242
flat angles C4'-P-C4' energy: -27.679
flat angles P-C4'-P energy: -18.325
tors. eta vs tors. theta energy: -33.740
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -437.602553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.602553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.185579 (E_RNA)
where:
Base-Base interactions energy: -305.176
where: short stacking energy: -107.015
Base-Backbone interact. energy: -1.121
local terms energy: -131.888689
where:
bonds (distance) C4'-P energy: -30.010
bonds (distance) P-C4' energy: -22.614
flat angles C4'-P-C4' energy: -25.031
flat angles P-C4'-P energy: -22.841
tors. eta vs tors. theta energy: -31.391
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -410.859868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.859868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.634329 (E_RNA)
where:
Base-Base interactions energy: -281.469
where: short stacking energy: -107.185
Base-Backbone interact. energy: 0.162
local terms energy: -130.327051
where:
bonds (distance) C4'-P energy: -24.950
bonds (distance) P-C4' energy: -24.503
flat angles C4'-P-C4' energy: -30.433
flat angles P-C4'-P energy: -14.321
tors. eta vs tors. theta energy: -36.120
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: 1, replica: 10
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -538.786219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.786219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.286279 (E_RNA)
where:
Base-Base interactions energy: -371.290
where: short stacking energy: -136.345
Base-Backbone interact. energy: -0.561
local terms energy: -167.434639
where:
bonds (distance) C4'-P energy: -34.246
bonds (distance) P-C4' energy: -35.995
flat angles C4'-P-C4' energy: -35.517
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -39.884
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: 2, replica: 4
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -533.609612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.609612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.908709 (E_RNA)
where:
Base-Base interactions energy: -364.412
where: short stacking energy: -145.849
Base-Backbone interact. energy: -0.544
local terms energy: -168.952704
where:
bonds (distance) C4'-P energy: -33.096
bonds (distance) P-C4' energy: -29.729
flat angles C4'-P-C4' energy: -36.344
flat angles P-C4'-P energy: -29.086
tors. eta vs tors. theta energy: -40.698
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -521.481227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.481227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.112370 (E_RNA)
where:
Base-Base interactions energy: -358.985
where: short stacking energy: -148.624
Base-Backbone interact. energy: 1.751
local terms energy: -164.878157
where:
bonds (distance) C4'-P energy: -37.038
bonds (distance) P-C4' energy: -31.346
flat angles C4'-P-C4' energy: -33.972
flat angles P-C4'-P energy: -21.500
tors. eta vs tors. theta energy: -41.021
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: 4, replica: 1
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -511.448840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.448840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.733472 (E_RNA)
where:
Base-Base interactions energy: -360.030
where: short stacking energy: -143.922
Base-Backbone interact. energy: -0.824
local terms energy: -150.879390
where:
bonds (distance) C4'-P energy: -22.476
bonds (distance) P-C4' energy: -35.366
flat angles C4'-P-C4' energy: -32.321
flat angles P-C4'-P energy: -19.693
tors. eta vs tors. theta energy: -41.023
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: 5, replica: 7
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -520.698287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.698287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.765286 (E_RNA)
where:
Base-Base interactions energy: -359.876
where: short stacking energy: -137.469
Base-Backbone interact. energy: -0.714
local terms energy: -161.175380
where:
bonds (distance) C4'-P energy: -29.009
bonds (distance) P-C4' energy: -28.777
flat angles C4'-P-C4' energy: -33.304
flat angles P-C4'-P energy: -26.753
tors. eta vs tors. theta energy: -43.333
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -485.727144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.727144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.121963 (E_RNA)
where:
Base-Base interactions energy: -341.141
where: short stacking energy: -123.883
Base-Backbone interact. energy: -0.424
local terms energy: -144.556362
where:
bonds (distance) C4'-P energy: -32.622
bonds (distance) P-C4' energy: -27.017
flat angles C4'-P-C4' energy: -35.254
flat angles P-C4'-P energy: -16.054
tors. eta vs tors. theta energy: -33.610
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: 7, replica: 8
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -461.513714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.513714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.927077 (E_RNA)
where:
Base-Base interactions energy: -321.098
where: short stacking energy: -127.153
Base-Backbone interact. energy: -0.702
local terms energy: -140.127312
where:
bonds (distance) C4'-P energy: -25.038
bonds (distance) P-C4' energy: -29.911
flat angles C4'-P-C4' energy: -34.072
flat angles P-C4'-P energy: -15.458
tors. eta vs tors. theta energy: -35.648
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -456.090286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.090286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.126312 (E_RNA)
where:
Base-Base interactions energy: -321.206
where: short stacking energy: -134.142
Base-Backbone interact. energy: -0.549
local terms energy: -134.371806
where:
bonds (distance) C4'-P energy: -23.022
bonds (distance) P-C4' energy: -32.950
flat angles C4'-P-C4' energy: -27.765
flat angles P-C4'-P energy: -15.415
tors. eta vs tors. theta energy: -35.219
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: 9, replica: 2
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -434.714032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.714032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.653912 (E_RNA)
where:
Base-Base interactions energy: -314.334
where: short stacking energy: -115.079
Base-Backbone interact. energy: -0.473
local terms energy: -120.846334
where:
bonds (distance) C4'-P energy: -25.278
bonds (distance) P-C4' energy: -28.967
flat angles C4'-P-C4' energy: -31.118
flat angles P-C4'-P energy: -7.558
tors. eta vs tors. theta energy: -27.926
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: 5
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -405.855484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.855484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.932104 (E_RNA)
where:
Base-Base interactions energy: -293.786
where: short stacking energy: -111.078
Base-Backbone interact. energy: -0.401
local terms energy: -112.745261
where:
bonds (distance) C4'-P energy: -22.013
bonds (distance) P-C4' energy: -23.593
flat angles C4'-P-C4' energy: -24.126
flat angles P-C4'-P energy: -13.653
tors. eta vs tors. theta energy: -29.360
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -548.049723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.049723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.472352 (E_RNA)
where:
Base-Base interactions energy: -376.972
where: short stacking energy: -145.181
Base-Backbone interact. energy: -0.619
local terms energy: -170.881910
where:
bonds (distance) C4'-P energy: -35.407
bonds (distance) P-C4' energy: -36.472
flat angles C4'-P-C4' energy: -39.647
flat angles P-C4'-P energy: -15.196
tors. eta vs tors. theta energy: -44.160
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -520.372594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.372594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.700911 (E_RNA)
where:
Base-Base interactions energy: -368.936
where: short stacking energy: -150.372
Base-Backbone interact. energy: -0.193
local terms energy: -151.572266
where:
bonds (distance) C4'-P energy: -27.169
bonds (distance) P-C4' energy: -34.551
flat angles C4'-P-C4' energy: -27.615
flat angles P-C4'-P energy: -24.249
tors. eta vs tors. theta energy: -37.988
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: 3, replica: 6
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -514.215110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.215110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.305475 (E_RNA)
where:
Base-Base interactions energy: -345.808
where: short stacking energy: -142.338
Base-Backbone interact. energy: -2.417
local terms energy: -166.080108
where:
bonds (distance) C4'-P energy: -35.467
bonds (distance) P-C4' energy: -31.105
flat angles C4'-P-C4' energy: -33.468
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -42.229
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: 4, replica: 7
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -513.178151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.178151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.582740 (E_RNA)
where:
Base-Base interactions energy: -348.937
where: short stacking energy: -149.513
Base-Backbone interact. energy: -1.041
local terms energy: -163.605090
where:
bonds (distance) C4'-P energy: -28.737
bonds (distance) P-C4' energy: -33.277
flat angles C4'-P-C4' energy: -33.799
flat angles P-C4'-P energy: -18.592
tors. eta vs tors. theta energy: -49.201
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: 5, replica: 1
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -506.165572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.165572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.207741 (E_RNA)
where:
Base-Base interactions energy: -347.752
where: short stacking energy: -126.472
Base-Backbone interact. energy: -1.205
local terms energy: -158.250925
where:
bonds (distance) C4'-P energy: -34.821
bonds (distance) P-C4' energy: -24.000
flat angles C4'-P-C4' energy: -29.813
flat angles P-C4'-P energy: -27.961
tors. eta vs tors. theta energy: -41.657
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: 3
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -480.311604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.311604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.145369 (E_RNA)
where:
Base-Base interactions energy: -347.460
where: short stacking energy: -143.523
Base-Backbone interact. energy: -0.958
local terms energy: -133.727348
where:
bonds (distance) C4'-P energy: -22.391
bonds (distance) P-C4' energy: -27.722
flat angles C4'-P-C4' energy: -28.793
flat angles P-C4'-P energy: -20.691
tors. eta vs tors. theta energy: -34.130
Dist. restrs. and SS energy: 1.834 (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: 8
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -468.120749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.120749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.484527 (E_RNA)
where:
Base-Base interactions energy: -325.840
where: short stacking energy: -125.969
Base-Backbone interact. energy: 1.139
local terms energy: -143.783159
where:
bonds (distance) C4'-P energy: -28.569
bonds (distance) P-C4' energy: -21.894
flat angles C4'-P-C4' energy: -34.175
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -36.463
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: 2
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -440.464011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.464011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.711664 (E_RNA)
where:
Base-Base interactions energy: -315.441
where: short stacking energy: -110.557
Base-Backbone interact. energy: -1.711
local terms energy: -123.558954
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -26.849
flat angles C4'-P-C4' energy: -25.981
flat angles P-C4'-P energy: -18.310
tors. eta vs tors. theta energy: -30.809
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -433.991439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.991439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.717733 (E_RNA)
where:
Base-Base interactions energy: -308.807
where: short stacking energy: -116.747
Base-Backbone interact. energy: -0.771
local terms energy: -125.139085
where:
bonds (distance) C4'-P energy: -28.180
bonds (distance) P-C4' energy: -21.678
flat angles C4'-P-C4' energy: -24.652
flat angles P-C4'-P energy: -21.542
tors. eta vs tors. theta energy: -29.087
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: 10, replica: 5
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -409.279115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.279115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.574603 (E_RNA)
where:
Base-Base interactions energy: -292.580
where: short stacking energy: -119.017
Base-Backbone interact. energy: 3.136
local terms energy: -120.130303
where:
bonds (distance) C4'-P energy: -29.015
bonds (distance) P-C4' energy: -35.504
flat angles C4'-P-C4' energy: -20.043
flat angles P-C4'-P energy: -13.897
tors. eta vs tors. theta energy: -21.671
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: 4
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -551.497277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.497277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.510673 (E_RNA)
where:
Base-Base interactions energy: -389.759
where: short stacking energy: -150.600
Base-Backbone interact. energy: -0.446
local terms energy: -161.306174
where:
bonds (distance) C4'-P energy: -33.604
bonds (distance) P-C4' energy: -30.436
flat angles C4'-P-C4' energy: -31.370
flat angles P-C4'-P energy: -23.300
tors. eta vs tors. theta energy: -42.595
Dist. restrs. and SS energy: 0.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -536.374375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.374375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.595329 (E_RNA)
where:
Base-Base interactions energy: -367.874
where: short stacking energy: -156.285
Base-Backbone interact. energy: 0.022
local terms energy: -168.742935
where:
bonds (distance) C4'-P energy: -30.755
bonds (distance) P-C4' energy: -34.399
flat angles C4'-P-C4' energy: -38.336
flat angles P-C4'-P energy: -18.380
tors. eta vs tors. theta energy: -46.873
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: 7
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -513.048503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.048503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.923899 (E_RNA)
where:
Base-Base interactions energy: -358.159
where: short stacking energy: -132.875
Base-Backbone interact. energy: -0.547
local terms energy: -155.218000
where:
bonds (distance) C4'-P energy: -29.855
bonds (distance) P-C4' energy: -31.249
flat angles C4'-P-C4' energy: -36.062
flat angles P-C4'-P energy: -17.655
tors. eta vs tors. theta energy: -40.398
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -510.674947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.674947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.908092 (E_RNA)
where:
Base-Base interactions energy: -353.921
where: short stacking energy: -143.457
Base-Backbone interact. energy: 0.952
local terms energy: -157.939715
where:
bonds (distance) C4'-P energy: -28.333
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -31.187
flat angles P-C4'-P energy: -26.496
tors. eta vs tors. theta energy: -43.654
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -498.597792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.597792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.868497 (E_RNA)
where:
Base-Base interactions energy: -340.901
where: short stacking energy: -137.911
Base-Backbone interact. energy: -0.813
local terms energy: -157.154465
where:
bonds (distance) C4'-P energy: -23.262
bonds (distance) P-C4' energy: -32.925
flat angles C4'-P-C4' energy: -34.348
flat angles P-C4'-P energy: -23.415
tors. eta vs tors. theta energy: -43.204
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -477.842377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.842377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.733525 (E_RNA)
where:
Base-Base interactions energy: -337.193
where: short stacking energy: -133.391
Base-Backbone interact. energy: -1.086
local terms energy: -140.454079
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -25.615
flat angles C4'-P-C4' energy: -33.414
flat angles P-C4'-P energy: -16.988
tors. eta vs tors. theta energy: -37.091
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -485.136727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.136727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.324084 (E_RNA)
where:
Base-Base interactions energy: -348.489
where: short stacking energy: -125.590
Base-Backbone interact. energy: -0.200
local terms energy: -136.635137
where:
bonds (distance) C4'-P energy: -28.428
bonds (distance) P-C4' energy: -27.878
flat angles C4'-P-C4' energy: -34.251
flat angles P-C4'-P energy: -11.108
tors. eta vs tors. theta energy: -34.969
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -447.732978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.732978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.389492 (E_RNA)
where:
Base-Base interactions energy: -308.718
where: short stacking energy: -127.873
Base-Backbone interact. energy: -1.869
local terms energy: -137.802045
where:
bonds (distance) C4'-P energy: -26.388
bonds (distance) P-C4' energy: -32.140
flat angles C4'-P-C4' energy: -22.210
flat angles P-C4'-P energy: -18.233
tors. eta vs tors. theta energy: -38.832
Dist. restrs. and SS energy: 0.657 (S_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: 396
Temperature: 1.300000
Total energy: -423.840084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.840084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.296136 (E_RNA)
where:
Base-Base interactions energy: -309.602
where: short stacking energy: -124.791
Base-Backbone interact. energy: 0.322
local terms energy: -117.015767
where:
bonds (distance) C4'-P energy: -18.339
bonds (distance) P-C4' energy: -26.653
flat angles C4'-P-C4' energy: -26.048
flat angles P-C4'-P energy: -16.162
tors. eta vs tors. theta energy: -29.815
Dist. restrs. and SS energy: 2.456 (S_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: 396
Temperature: 1.350000
Total energy: -431.041110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.041110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.315151 (E_RNA)
where:
Base-Base interactions energy: -298.818
where: short stacking energy: -114.372
Base-Backbone interact. energy: 0.759
local terms energy: -133.256917
where:
bonds (distance) C4'-P energy: -21.640
bonds (distance) P-C4' energy: -27.576
flat angles C4'-P-C4' energy: -28.185
flat angles P-C4'-P energy: -19.666
tors. eta vs tors. theta energy: -36.190
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: 4
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -545.169989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.169989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.275183 (E_RNA)
where:
Base-Base interactions energy: -376.514
where: short stacking energy: -152.015
Base-Backbone interact. energy: -0.479
local terms energy: -168.282210
where:
bonds (distance) C4'-P energy: -31.341
bonds (distance) P-C4' energy: -34.482
flat angles C4'-P-C4' energy: -35.248
flat angles P-C4'-P energy: -24.228
tors. eta vs tors. theta energy: -42.984
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: 10
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -537.144056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.144056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.983586 (E_RNA)
where:
Base-Base interactions energy: -372.538
where: short stacking energy: -152.672
Base-Backbone interact. energy: -0.222
local terms energy: -165.224158
where:
bonds (distance) C4'-P energy: -27.378
bonds (distance) P-C4' energy: -30.386
flat angles C4'-P-C4' energy: -39.366
flat angles P-C4'-P energy: -25.891
tors. eta vs tors. theta energy: -42.203
Dist. restrs. and SS energy: 0.840 (S_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: 397
Temperature: 1.000000
Total energy: -511.192590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.192590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.440906 (E_RNA)
where:
Base-Base interactions energy: -350.113
where: short stacking energy: -143.711
Base-Backbone interact. energy: -1.059
local terms energy: -160.269328
where:
bonds (distance) C4'-P energy: -29.067
bonds (distance) P-C4' energy: -29.988
flat angles C4'-P-C4' energy: -33.181
flat angles P-C4'-P energy: -24.295
tors. eta vs tors. theta energy: -43.738
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: 397
Temperature: 1.050000
Total energy: -512.268319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.268319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.651626 (E_RNA)
where:
Base-Base interactions energy: -354.424
where: short stacking energy: -139.496
Base-Backbone interact. energy: -3.003
local terms energy: -155.225109
where:
bonds (distance) C4'-P energy: -30.186
bonds (distance) P-C4' energy: -29.833
flat angles C4'-P-C4' energy: -30.521
flat angles P-C4'-P energy: -22.778
tors. eta vs tors. theta energy: -41.906
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -488.742304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.742304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.783882 (E_RNA)
where:
Base-Base interactions energy: -338.228
where: short stacking energy: -138.779
Base-Backbone interact. energy: -0.234
local terms energy: -151.321892
where:
bonds (distance) C4'-P energy: -32.390
bonds (distance) P-C4' energy: -27.801
flat angles C4'-P-C4' energy: -33.237
flat angles P-C4'-P energy: -22.656
tors. eta vs tors. theta energy: -35.237
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: 8
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -512.287047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.287047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.490371 (E_RNA)
where:
Base-Base interactions energy: -363.008
where: short stacking energy: -144.130
Base-Backbone interact. energy: 0.108
local terms energy: -149.590213
where:
bonds (distance) C4'-P energy: -29.311
bonds (distance) P-C4' energy: -27.634
flat angles C4'-P-C4' energy: -32.912
flat angles P-C4'-P energy: -16.072
tors. eta vs tors. theta energy: -43.661
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: 3
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -470.909530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.909530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.529940 (E_RNA)
where:
Base-Base interactions energy: -316.175
where: short stacking energy: -133.051
Base-Backbone interact. energy: -1.053
local terms energy: -154.301849
where:
bonds (distance) C4'-P energy: -33.973
bonds (distance) P-C4' energy: -22.217
flat angles C4'-P-C4' energy: -33.943
flat angles P-C4'-P energy: -24.582
tors. eta vs tors. theta energy: -39.587
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -463.694887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.694887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.955045 (E_RNA)
where:
Base-Base interactions energy: -324.575
where: short stacking energy: -131.479
Base-Backbone interact. energy: 0.577
local terms energy: -140.956841
where:
bonds (distance) C4'-P energy: -22.294
bonds (distance) P-C4' energy: -26.577
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -24.872
tors. eta vs tors. theta energy: -37.089
Dist. restrs. and SS energy: 1.260 (S_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: 397
Temperature: 1.300000
Total energy: -444.461888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.461888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.889470 (E_RNA)
where:
Base-Base interactions energy: -311.497
where: short stacking energy: -115.281
Base-Backbone interact. energy: -0.877
local terms energy: -132.515483
where:
bonds (distance) C4'-P energy: -28.222
bonds (distance) P-C4' energy: -25.105
flat angles C4'-P-C4' energy: -26.536
flat angles P-C4'-P energy: -27.400
tors. eta vs tors. theta energy: -25.252
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: 10, replica: 5
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -425.366056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.366056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.017320 (E_RNA)
where:
Base-Base interactions energy: -302.487
where: short stacking energy: -105.026
Base-Backbone interact. energy: -0.823
local terms energy: -122.706998
where:
bonds (distance) C4'-P energy: -25.763
bonds (distance) P-C4' energy: -33.126
flat angles C4'-P-C4' energy: -27.351
flat angles P-C4'-P energy: -11.703
tors. eta vs tors. theta energy: -24.764
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -549.626266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.626266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.845246 (E_RNA)
where:
Base-Base interactions energy: -381.827
where: short stacking energy: -150.743
Base-Backbone interact. energy: -0.902
local terms energy: -167.115987
where:
bonds (distance) C4'-P energy: -35.864
bonds (distance) P-C4' energy: -35.782
flat angles C4'-P-C4' energy: -35.431
flat angles P-C4'-P energy: -20.993
tors. eta vs tors. theta energy: -39.046
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: 2, replica: 10
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -537.530109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.530109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.798141 (E_RNA)
where:
Base-Base interactions energy: -363.914
where: short stacking energy: -153.503
Base-Backbone interact. energy: 0.247
local terms energy: -174.130575
where:
bonds (distance) C4'-P energy: -31.912
bonds (distance) P-C4' energy: -31.556
flat angles C4'-P-C4' energy: -41.343
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -47.980
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: 1
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -518.159092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.159092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.668809 (E_RNA)
where:
Base-Base interactions energy: -350.370
where: short stacking energy: -130.792
Base-Backbone interact. energy: 0.286
local terms energy: -168.584761
where:
bonds (distance) C4'-P energy: -34.207
bonds (distance) P-C4' energy: -35.914
flat angles C4'-P-C4' energy: -34.857
flat angles P-C4'-P energy: -29.921
tors. eta vs tors. theta energy: -33.685
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: 4, replica: 7
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -505.981886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.981886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.788588 (E_RNA)
where:
Base-Base interactions energy: -354.561
where: short stacking energy: -140.056
Base-Backbone interact. energy: -0.696
local terms energy: -151.531282
where:
bonds (distance) C4'-P energy: -30.007
bonds (distance) P-C4' energy: -32.893
flat angles C4'-P-C4' energy: -35.312
flat angles P-C4'-P energy: -15.653
tors. eta vs tors. theta energy: -37.666
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: 5, replica: 8
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -497.552061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.552061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.858950 (E_RNA)
where:
Base-Base interactions energy: -345.833
where: short stacking energy: -141.073
Base-Backbone interact. energy: -0.488
local terms energy: -151.538858
where:
bonds (distance) C4'-P energy: -32.025
bonds (distance) P-C4' energy: -28.767
flat angles C4'-P-C4' energy: -31.353
flat angles P-C4'-P energy: -14.689
tors. eta vs tors. theta energy: -44.705
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: 6
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -462.732093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.732093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.474393 (E_RNA)
where:
Base-Base interactions energy: -329.774
where: short stacking energy: -139.000
Base-Backbone interact. energy: -0.456
local terms energy: -133.243756
where:
bonds (distance) C4'-P energy: -25.976
bonds (distance) P-C4' energy: -31.407
flat angles C4'-P-C4' energy: -31.473
flat angles P-C4'-P energy: -12.323
tors. eta vs tors. theta energy: -32.064
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: 7, replica: 3
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -466.210418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.210418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.935681 (E_RNA)
where:
Base-Base interactions energy: -321.495
where: short stacking energy: -126.443
Base-Backbone interact. energy: -0.481
local terms energy: -144.959626
where:
bonds (distance) C4'-P energy: -29.969
bonds (distance) P-C4' energy: -30.030
flat angles C4'-P-C4' energy: -24.125
flat angles P-C4'-P energy: -21.723
tors. eta vs tors. theta energy: -39.113
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -459.336925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.336925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.807069 (E_RNA)
where:
Base-Base interactions energy: -324.246
where: short stacking energy: -123.629
Base-Backbone interact. energy: -0.872
local terms energy: -134.688609
where:
bonds (distance) C4'-P energy: -28.213
bonds (distance) P-C4' energy: -21.915
flat angles C4'-P-C4' energy: -31.229
flat angles P-C4'-P energy: -14.262
tors. eta vs tors. theta energy: -39.069
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: 9, replica: 5
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -448.806033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.806033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.913143 (E_RNA)
where:
Base-Base interactions energy: -313.165
where: short stacking energy: -123.743
Base-Backbone interact. energy: 2.108
local terms energy: -138.856432
where:
bonds (distance) C4'-P energy: -23.332
bonds (distance) P-C4' energy: -21.573
flat angles C4'-P-C4' energy: -31.050
flat angles P-C4'-P energy: -26.120
tors. eta vs tors. theta energy: -36.782
Dist. restrs. and SS energy: 1.107 (S_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: 398
Temperature: 1.350000
Total energy: -430.182036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.182036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.616389 (E_RNA)
where:
Base-Base interactions energy: -298.828
where: short stacking energy: -105.412
Base-Backbone interact. energy: -0.515
local terms energy: -131.273962
where:
bonds (distance) C4'-P energy: -26.547
bonds (distance) P-C4' energy: -25.027
flat angles C4'-P-C4' energy: -18.216
flat angles P-C4'-P energy: -24.108
tors. eta vs tors. theta energy: -37.375
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: 1, replica: 4
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -536.934821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.934821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.415729 (E_RNA)
where:
Base-Base interactions energy: -378.409
where: short stacking energy: -167.001
Base-Backbone interact. energy: -2.008
local terms energy: -156.998273
where:
bonds (distance) C4'-P energy: -24.119
bonds (distance) P-C4' energy: -30.708
flat angles C4'-P-C4' energy: -35.796
flat angles P-C4'-P energy: -23.050
tors. eta vs tors. theta energy: -43.325
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: 2, replica: 1
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -520.137389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.137389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.874125 (E_RNA)
where:
Base-Base interactions energy: -364.148
where: short stacking energy: -143.311
Base-Backbone interact. energy: -0.671
local terms energy: -156.055683
where:
bonds (distance) C4'-P energy: -33.858
bonds (distance) P-C4' energy: -30.455
flat angles C4'-P-C4' energy: -29.008
flat angles P-C4'-P energy: -24.808
tors. eta vs tors. theta energy: -37.927
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: 3, replica: 10
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -527.132085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.132085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.648241 (E_RNA)
where:
Base-Base interactions energy: -362.997
where: short stacking energy: -150.783
Base-Backbone interact. energy: -0.348
local terms energy: -164.302901
where:
bonds (distance) C4'-P energy: -34.111
bonds (distance) P-C4' energy: -31.580
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -21.781
tors. eta vs tors. theta energy: -43.419
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -523.333664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.333664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.837537 (E_RNA)
where:
Base-Base interactions energy: -367.087
where: short stacking energy: -145.696
Base-Backbone interact. energy: -1.679
local terms energy: -155.071281
where:
bonds (distance) C4'-P energy: -24.087
bonds (distance) P-C4' energy: -31.284
flat angles C4'-P-C4' energy: -36.393
flat angles P-C4'-P energy: -23.361
tors. eta vs tors. theta energy: -39.946
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: 8
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -496.252351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.252351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.590139 (E_RNA)
where:
Base-Base interactions energy: -341.153
where: short stacking energy: -139.547
Base-Backbone interact. energy: -1.126
local terms energy: -154.311274
where:
bonds (distance) C4'-P energy: -28.120
bonds (distance) P-C4' energy: -32.304
flat angles C4'-P-C4' energy: -32.939
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -37.652
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: 6, replica: 3
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -501.880495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.880495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.474570 (E_RNA)
where:
Base-Base interactions energy: -342.225
where: short stacking energy: -142.982
Base-Backbone interact. energy: -0.472
local terms energy: -159.777495
where:
bonds (distance) C4'-P energy: -32.935
bonds (distance) P-C4' energy: -25.975
flat angles C4'-P-C4' energy: -33.870
flat angles P-C4'-P energy: -24.884
tors. eta vs tors. theta energy: -42.114
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: 7, replica: 6
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -471.384516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.384516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.484112 (E_RNA)
where:
Base-Base interactions energy: -330.642
where: short stacking energy: -136.728
Base-Backbone interact. energy: -0.491
local terms energy: -140.350503
where:
bonds (distance) C4'-P energy: -23.981
bonds (distance) P-C4' energy: -25.498
flat angles C4'-P-C4' energy: -32.740
flat angles P-C4'-P energy: -20.932
tors. eta vs tors. theta energy: -37.199
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: 2
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -455.422057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.422057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.751893 (E_RNA)
where:
Base-Base interactions energy: -325.917
where: short stacking energy: -133.212
Base-Backbone interact. energy: -0.792
local terms energy: -129.042707
where:
bonds (distance) C4'-P energy: -19.399
bonds (distance) P-C4' energy: -27.552
flat angles C4'-P-C4' energy: -25.119
flat angles P-C4'-P energy: -17.873
tors. eta vs tors. theta energy: -39.100
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: 9, replica: 5
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -438.686463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.686463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.845051 (E_RNA)
where:
Base-Base interactions energy: -301.413
where: short stacking energy: -121.253
Base-Backbone interact. energy: -1.559
local terms energy: -137.873131
where:
bonds (distance) C4'-P energy: -30.501
bonds (distance) P-C4' energy: -25.185
flat angles C4'-P-C4' energy: -30.366
flat angles P-C4'-P energy: -21.216
tors. eta vs tors. theta energy: -30.606
Dist. restrs. and SS energy: 2.159 (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: 399
Temperature: 1.350000
Total energy: -433.040549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.040549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.549933 (E_RNA)
where:
Base-Base interactions energy: -302.236
where: short stacking energy: -111.668
Base-Backbone interact. energy: -0.541
local terms energy: -130.772933
where:
bonds (distance) C4'-P energy: -29.785
bonds (distance) P-C4' energy: -26.081
flat angles C4'-P-C4' energy: -29.868
flat angles P-C4'-P energy: -15.314
tors. eta vs tors. theta energy: -29.726
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: 1, replica: 4
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -553.478236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.478236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.792192 (E_RNA)
where:
Base-Base interactions energy: -392.834
where: short stacking energy: -163.217
Base-Backbone interact. energy: -0.037
local terms energy: -160.921125
where:
bonds (distance) C4'-P energy: -30.647
bonds (distance) P-C4' energy: -34.999
flat angles C4'-P-C4' energy: -34.825
flat angles P-C4'-P energy: -16.617
tors. eta vs tors. theta energy: -43.833
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: 2, replica: 1
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -524.826222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.826222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.481311 (E_RNA)
where:
Base-Base interactions energy: -376.371
where: short stacking energy: -143.590
Base-Backbone interact. energy: -1.301
local terms energy: -148.809059
where:
bonds (distance) C4'-P energy: -31.916
bonds (distance) P-C4' energy: -28.472
flat angles C4'-P-C4' energy: -36.044
flat angles P-C4'-P energy: -15.563
tors. eta vs tors. theta energy: -36.813
Dist. restrs. and SS energy: 1.655 (S_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: 400
Temperature: 1.000000
Total energy: -520.072670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.072670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.875404 (E_RNA)
where:
Base-Base interactions energy: -369.483
where: short stacking energy: -149.060
Base-Backbone interact. energy: -0.809
local terms energy: -150.583809
where:
bonds (distance) C4'-P energy: -32.675
bonds (distance) P-C4' energy: -30.402
flat angles C4'-P-C4' energy: -30.353
flat angles P-C4'-P energy: -11.410
tors. eta vs tors. theta energy: -45.743
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: 4, replica: 10
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -525.325502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.325502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.763681 (E_RNA)
where:
Base-Base interactions energy: -364.292
where: short stacking energy: -161.714
Base-Backbone interact. energy: -0.551
local terms energy: -160.920808
where:
bonds (distance) C4'-P energy: -24.523
bonds (distance) P-C4' energy: -34.945
flat angles C4'-P-C4' energy: -37.257
flat angles P-C4'-P energy: -21.552
tors. eta vs tors. theta energy: -42.644
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: 5, replica: 3
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -512.345336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.345336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.513827 (E_RNA)
where:
Base-Base interactions energy: -345.783
where: short stacking energy: -143.253
Base-Backbone interact. energy: -0.489
local terms energy: -167.242103
where:
bonds (distance) C4'-P energy: -34.233
bonds (distance) P-C4' energy: -26.810
flat angles C4'-P-C4' energy: -36.606
flat angles P-C4'-P energy: -29.233
tors. eta vs tors. theta energy: -40.361
Dist. restrs. and SS energy: 1.168 (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: 8
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -477.280834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.280834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.411011 (E_RNA)
where:
Base-Base interactions energy: -338.484
where: short stacking energy: -137.124
Base-Backbone interact. energy: 0.381
local terms energy: -139.308422
where:
bonds (distance) C4'-P energy: -21.231
bonds (distance) P-C4' energy: -22.895
flat angles C4'-P-C4' energy: -35.376
flat angles P-C4'-P energy: -23.105
tors. eta vs tors. theta energy: -36.702
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: 7, replica: 2
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -456.136006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.136006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.526479 (E_RNA)
where:
Base-Base interactions energy: -307.565
where: short stacking energy: -125.900
Base-Backbone interact. energy: -0.211
local terms energy: -148.751155
where:
bonds (distance) C4'-P energy: -29.893
bonds (distance) P-C4' energy: -32.459
flat angles C4'-P-C4' energy: -33.422
flat angles P-C4'-P energy: -19.292
tors. eta vs tors. theta energy: -33.684
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -439.130561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.130561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.658943 (E_RNA)
where:
Base-Base interactions energy: -298.022
where: short stacking energy: -109.440
Base-Backbone interact. energy: 0.046
local terms energy: -141.682440
where:
bonds (distance) C4'-P energy: -34.496
bonds (distance) P-C4' energy: -30.125
flat angles C4'-P-C4' energy: -26.691
flat angles P-C4'-P energy: -22.581
tors. eta vs tors. theta energy: -27.789
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: 9
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -428.535285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.535285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.811512 (E_RNA)
where:
Base-Base interactions energy: -295.218
where: short stacking energy: -107.582
Base-Backbone interact. energy: -0.632
local terms energy: -132.961728
where:
bonds (distance) C4'-P energy: -25.190
bonds (distance) P-C4' energy: -31.834
flat angles C4'-P-C4' energy: -27.105
flat angles P-C4'-P energy: -20.367
tors. eta vs tors. theta energy: -28.466
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -424.082288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.082288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.446156 (E_RNA)
where:
Base-Base interactions energy: -308.525
where: short stacking energy: -121.668
Base-Backbone interact. energy: -0.843
local terms energy: -115.078849
where:
bonds (distance) C4'-P energy: -16.528
bonds (distance) P-C4' energy: -27.592
flat angles C4'-P-C4' energy: -28.917
flat angles P-C4'-P energy: -16.012
tors. eta vs tors. theta energy: -26.030
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -542.453141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.453141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.084985 (E_RNA)
where:
Base-Base interactions energy: -378.647
where: short stacking energy: -163.921
Base-Backbone interact. energy: -2.145
local terms energy: -162.292609
where:
bonds (distance) C4'-P energy: -29.951
bonds (distance) P-C4' energy: -31.095
flat angles C4'-P-C4' energy: -37.809
flat angles P-C4'-P energy: -18.099
tors. eta vs tors. theta energy: -45.339
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: 2, replica: 1
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -535.669536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.669536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.301049 (E_RNA)
where:
Base-Base interactions energy: -373.654
where: short stacking energy: -140.374
Base-Backbone interact. energy: -1.317
local terms energy: -161.329564
where:
bonds (distance) C4'-P energy: -30.572
bonds (distance) P-C4' energy: -34.623
flat angles C4'-P-C4' energy: -38.256
flat angles P-C4'-P energy: -18.451
tors. eta vs tors. theta energy: -39.427
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: 3, replica: 7
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -531.314924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.314924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.860106 (E_RNA)
where:
Base-Base interactions energy: -371.201
where: short stacking energy: -145.741
Base-Backbone interact. energy: -0.549
local terms energy: -160.110623
where:
bonds (distance) C4'-P energy: -25.941
bonds (distance) P-C4' energy: -37.822
flat angles C4'-P-C4' energy: -34.014
flat angles P-C4'-P energy: -21.870
tors. eta vs tors. theta energy: -40.464
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: 4, replica: 10
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -513.474954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.474954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.707504 (E_RNA)
where:
Base-Base interactions energy: -352.890
where: short stacking energy: -151.494
Base-Backbone interact. energy: -0.543
local terms energy: -160.273617
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -34.475
flat angles C4'-P-C4' energy: -34.874
flat angles P-C4'-P energy: -23.702
tors. eta vs tors. theta energy: -42.416
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -506.968976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.968976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.312518 (E_RNA)
where:
Base-Base interactions energy: -348.660
where: short stacking energy: -148.121
Base-Backbone interact. energy: -0.226
local terms energy: -158.425748
where:
bonds (distance) C4'-P energy: -29.575
bonds (distance) P-C4' energy: -32.194
flat angles C4'-P-C4' energy: -36.763
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -38.112
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: 6, replica: 8
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -486.325010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.325010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.515404 (E_RNA)
where:
Base-Base interactions energy: -336.620
where: short stacking energy: -124.256
Base-Backbone interact. energy: -0.410
local terms energy: -149.484893
where:
bonds (distance) C4'-P energy: -22.564
bonds (distance) P-C4' energy: -35.594
flat angles C4'-P-C4' energy: -35.586
flat angles P-C4'-P energy: -19.315
tors. eta vs tors. theta energy: -36.427
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: 401
Temperature: 1.200000
Total energy: -466.912073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.912073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.467499 (E_RNA)
where:
Base-Base interactions energy: -332.297
where: short stacking energy: -133.662
Base-Backbone interact. energy: 3.409
local terms energy: -138.578978
where:
bonds (distance) C4'-P energy: -21.670
bonds (distance) P-C4' energy: -26.002
flat angles C4'-P-C4' energy: -27.473
flat angles P-C4'-P energy: -25.439
tors. eta vs tors. theta energy: -37.995
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -453.976336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.976336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.483464 (E_RNA)
where:
Base-Base interactions energy: -320.730
where: short stacking energy: -136.065
Base-Backbone interact. energy: 0.222
local terms energy: -133.975514
where:
bonds (distance) C4'-P energy: -16.024
bonds (distance) P-C4' energy: -34.450
flat angles C4'-P-C4' energy: -29.103
flat angles P-C4'-P energy: -21.505
tors. eta vs tors. theta energy: -32.893
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -444.757238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.757238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.314673 (E_RNA)
where:
Base-Base interactions energy: -312.482
where: short stacking energy: -122.686
Base-Backbone interact. energy: -0.884
local terms energy: -131.949107
where:
bonds (distance) C4'-P energy: -26.517
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -32.501
flat angles P-C4'-P energy: -19.231
tors. eta vs tors. theta energy: -32.136
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: 5
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -432.610852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.610852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.078670 (E_RNA)
where:
Base-Base interactions energy: -296.202
where: short stacking energy: -120.665
Base-Backbone interact. energy: -0.776
local terms energy: -137.101330
where:
bonds (distance) C4'-P energy: -27.413
bonds (distance) P-C4' energy: -27.833
flat angles C4'-P-C4' energy: -30.538
flat angles P-C4'-P energy: -18.658
tors. eta vs tors. theta energy: -32.659
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: 1, replica: 4
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -547.569941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.569941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.695860 (E_RNA)
where:
Base-Base interactions energy: -386.874
where: short stacking energy: -158.264
Base-Backbone interact. energy: -0.841
local terms energy: -159.981600
where:
bonds (distance) C4'-P energy: -26.566
bonds (distance) P-C4' energy: -24.887
flat angles C4'-P-C4' energy: -40.215
flat angles P-C4'-P energy: -23.706
tors. eta vs tors. theta energy: -44.608
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -527.292669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.292669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.583413 (E_RNA)
where:
Base-Base interactions energy: -358.370
where: short stacking energy: -138.947
Base-Backbone interact. energy: -0.844
local terms energy: -168.369236
where:
bonds (distance) C4'-P energy: -32.943
bonds (distance) P-C4' energy: -31.602
flat angles C4'-P-C4' energy: -34.918
flat angles P-C4'-P energy: -28.504
tors. eta vs tors. theta energy: -40.402
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: 10
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -527.186042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.186042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.793233 (E_RNA)
where:
Base-Base interactions energy: -359.266
where: short stacking energy: -146.529
Base-Backbone interact. energy: -0.411
local terms energy: -168.116451
where:
bonds (distance) C4'-P energy: -27.201
bonds (distance) P-C4' energy: -34.723
flat angles C4'-P-C4' energy: -39.507
flat angles P-C4'-P energy: -25.378
tors. eta vs tors. theta energy: -41.307
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: 4, replica: 7
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -509.560086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.560086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.198724 (E_RNA)
where:
Base-Base interactions energy: -358.097
where: short stacking energy: -130.689
Base-Backbone interact. energy: -0.064
local terms energy: -152.037175
where:
bonds (distance) C4'-P energy: -27.333
bonds (distance) P-C4' energy: -36.469
flat angles C4'-P-C4' energy: -34.100
flat angles P-C4'-P energy: -18.524
tors. eta vs tors. theta energy: -35.612
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: 5, replica: 3
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -500.641887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.641887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.126260 (E_RNA)
where:
Base-Base interactions energy: -346.972
where: short stacking energy: -142.455
Base-Backbone interact. energy: -1.059
local terms energy: -153.094501
where:
bonds (distance) C4'-P energy: -30.321
bonds (distance) P-C4' energy: -31.596
flat angles C4'-P-C4' energy: -32.728
flat angles P-C4'-P energy: -15.791
tors. eta vs tors. theta energy: -42.659
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: 6, replica: 8
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -498.314054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.314054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.055787 (E_RNA)
where:
Base-Base interactions energy: -341.779
where: short stacking energy: -137.061
Base-Backbone interact. energy: -0.904
local terms energy: -156.372491
where:
bonds (distance) C4'-P energy: -33.201
bonds (distance) P-C4' energy: -30.093
flat angles C4'-P-C4' energy: -25.009
flat angles P-C4'-P energy: -25.855
tors. eta vs tors. theta energy: -42.214
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: 7, replica: 6
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -452.204446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.204446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.768596 (E_RNA)
where:
Base-Base interactions energy: -315.441
where: short stacking energy: -121.555
Base-Backbone interact. energy: -0.897
local terms energy: -136.430189
where:
bonds (distance) C4'-P energy: -24.083
bonds (distance) P-C4' energy: -25.019
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -19.896
tors. eta vs tors. theta energy: -34.768
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -461.428759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.428759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.695840 (E_RNA)
where:
Base-Base interactions energy: -332.422
where: short stacking energy: -131.466
Base-Backbone interact. energy: -0.379
local terms energy: -128.894870
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -24.845
flat angles C4'-P-C4' energy: -28.142
flat angles P-C4'-P energy: -16.549
tors. eta vs tors. theta energy: -33.117
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -452.134930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.134930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.482711 (E_RNA)
where:
Base-Base interactions energy: -324.439
where: short stacking energy: -135.304
Base-Backbone interact. energy: 1.076
local terms energy: -129.119821
where:
bonds (distance) C4'-P energy: -29.842
bonds (distance) P-C4' energy: -17.738
flat angles C4'-P-C4' energy: -25.660
flat angles P-C4'-P energy: -20.210
tors. eta vs tors. theta energy: -35.670
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: 10, replica: 9
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -453.942848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.942848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.064964 (E_RNA)
where:
Base-Base interactions energy: -309.896
where: short stacking energy: -124.678
Base-Backbone interact. energy: 0.322
local terms energy: -144.490875
where:
bonds (distance) C4'-P energy: -33.015
bonds (distance) P-C4' energy: -37.281
flat angles C4'-P-C4' energy: -28.106
flat angles P-C4'-P energy: -13.229
tors. eta vs tors. theta energy: -32.860
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -539.674069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.674069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.200911 (E_RNA)
where:
Base-Base interactions energy: -377.676
where: short stacking energy: -147.285
Base-Backbone interact. energy: -1.820
local terms energy: -160.705561
where:
bonds (distance) C4'-P energy: -31.432
bonds (distance) P-C4' energy: -35.411
flat angles C4'-P-C4' energy: -35.422
flat angles P-C4'-P energy: -17.986
tors. eta vs tors. theta energy: -40.455
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: 2, replica: 10
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -538.441077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.441077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.886586 (E_RNA)
where:
Base-Base interactions energy: -372.146
where: short stacking energy: -160.295
Base-Backbone interact. energy: -0.975
local terms energy: -165.765552
where:
bonds (distance) C4'-P energy: -27.721
bonds (distance) P-C4' energy: -33.149
flat angles C4'-P-C4' energy: -41.141
flat angles P-C4'-P energy: -18.970
tors. eta vs tors. theta energy: -44.784
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: 3, replica: 1
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -512.692754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.692754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.522226 (E_RNA)
where:
Base-Base interactions energy: -353.256
where: short stacking energy: -133.627
Base-Backbone interact. energy: -0.563
local terms energy: -159.703527
where:
bonds (distance) C4'-P energy: -29.311
bonds (distance) P-C4' energy: -37.304
flat angles C4'-P-C4' energy: -30.612
flat angles P-C4'-P energy: -25.050
tors. eta vs tors. theta energy: -37.427
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -518.594261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.594261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.171210 (E_RNA)
where:
Base-Base interactions energy: -357.203
where: short stacking energy: -154.646
Base-Backbone interact. energy: -0.251
local terms energy: -161.717095
where:
bonds (distance) C4'-P energy: -29.389
bonds (distance) P-C4' energy: -36.310
flat angles C4'-P-C4' energy: -38.040
flat angles P-C4'-P energy: -17.113
tors. eta vs tors. theta energy: -40.865
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: 5, replica: 7
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -501.269538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.269538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.714176 (E_RNA)
where:
Base-Base interactions energy: -354.134
where: short stacking energy: -129.933
Base-Backbone interact. energy: 0.318
local terms energy: -148.897523
where:
bonds (distance) C4'-P energy: -26.630
bonds (distance) P-C4' energy: -30.262
flat angles C4'-P-C4' energy: -31.593
flat angles P-C4'-P energy: -24.964
tors. eta vs tors. theta energy: -35.449
Dist. restrs. and SS energy: 1.445 (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: 8
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -481.568556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.568556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.526131 (E_RNA)
where:
Base-Base interactions energy: -323.682
where: short stacking energy: -123.570
Base-Backbone interact. energy: -0.291
local terms energy: -159.553647
where:
bonds (distance) C4'-P energy: -33.559
bonds (distance) P-C4' energy: -31.376
flat angles C4'-P-C4' energy: -37.027
flat angles P-C4'-P energy: -19.885
tors. eta vs tors. theta energy: -37.707
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: 7, replica: 6
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -475.508528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.508528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.814853 (E_RNA)
where:
Base-Base interactions energy: -333.704
where: short stacking energy: -142.839
Base-Backbone interact. energy: -0.517
local terms energy: -141.593442
where:
bonds (distance) C4'-P energy: -28.092
bonds (distance) P-C4' energy: -26.386
flat angles C4'-P-C4' energy: -31.726
flat angles P-C4'-P energy: -19.732
tors. eta vs tors. theta energy: -35.657
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -439.970384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.970384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.468314 (E_RNA)
where:
Base-Base interactions energy: -316.388
where: short stacking energy: -118.453
Base-Backbone interact. energy: -0.596
local terms energy: -123.484477
where:
bonds (distance) C4'-P energy: -22.958
bonds (distance) P-C4' energy: -22.954
flat angles C4'-P-C4' energy: -25.983
flat angles P-C4'-P energy: -16.349
tors. eta vs tors. theta energy: -35.241
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: 2
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -451.064230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.064230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.376754 (E_RNA)
where:
Base-Base interactions energy: -315.782
where: short stacking energy: -125.538
Base-Backbone interact. energy: -1.265
local terms energy: -134.330180
where:
bonds (distance) C4'-P energy: -27.987
bonds (distance) P-C4' energy: -23.345
flat angles C4'-P-C4' energy: -28.663
flat angles P-C4'-P energy: -17.064
tors. eta vs tors. theta energy: -37.272
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -430.698209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.698209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.006141 (E_RNA)
where:
Base-Base interactions energy: -318.424
where: short stacking energy: -122.214
Base-Backbone interact. energy: -0.094
local terms energy: -112.488257
where:
bonds (distance) C4'-P energy: -22.943
bonds (distance) P-C4' energy: -22.875
flat angles C4'-P-C4' energy: -17.586
flat angles P-C4'-P energy: -14.673
tors. eta vs tors. theta energy: -34.411
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -536.565475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.565475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.724440 (E_RNA)
where:
Base-Base interactions energy: -369.506
where: short stacking energy: -153.899
Base-Backbone interact. energy: -2.255
local terms energy: -164.963433
where:
bonds (distance) C4'-P energy: -33.127
bonds (distance) P-C4' energy: -34.595
flat angles C4'-P-C4' energy: -29.297
flat angles P-C4'-P energy: -25.010
tors. eta vs tors. theta energy: -42.934
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -532.184300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.184300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.438456 (E_RNA)
where:
Base-Base interactions energy: -366.300
where: short stacking energy: -143.970
Base-Backbone interact. energy: -0.150
local terms energy: -165.988390
where:
bonds (distance) C4'-P energy: -32.619
bonds (distance) P-C4' energy: -32.719
flat angles C4'-P-C4' energy: -36.111
flat angles P-C4'-P energy: -21.086
tors. eta vs tors. theta energy: -43.453
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -509.817511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.817511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.353946 (E_RNA)
where:
Base-Base interactions energy: -351.611
where: short stacking energy: -132.601
Base-Backbone interact. energy: -1.023
local terms energy: -157.720385
where:
bonds (distance) C4'-P energy: -25.842
bonds (distance) P-C4' energy: -36.422
flat angles C4'-P-C4' energy: -36.904
flat angles P-C4'-P energy: -17.938
tors. eta vs tors. theta energy: -40.615
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: 4, replica: 1
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -490.259617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.259617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.765848 (E_RNA)
where:
Base-Base interactions energy: -336.487
where: short stacking energy: -129.627
Base-Backbone interact. energy: 0.627
local terms energy: -154.905488
where:
bonds (distance) C4'-P energy: -32.255
bonds (distance) P-C4' energy: -25.660
flat angles C4'-P-C4' energy: -35.922
flat angles P-C4'-P energy: -23.773
tors. eta vs tors. theta energy: -37.295
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -493.110684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.110684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.212085 (E_RNA)
where:
Base-Base interactions energy: -349.974
where: short stacking energy: -139.185
Base-Backbone interact. energy: -0.935
local terms energy: -142.303867
where:
bonds (distance) C4'-P energy: -31.260
bonds (distance) P-C4' energy: -26.552
flat angles C4'-P-C4' energy: -34.283
flat angles P-C4'-P energy: -15.851
tors. eta vs tors. theta energy: -34.357
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -474.469249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.469249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.769939 (E_RNA)
where:
Base-Base interactions energy: -331.562
where: short stacking energy: -138.916
Base-Backbone interact. energy: -0.275
local terms energy: -142.932734
where:
bonds (distance) C4'-P energy: -22.516
bonds (distance) P-C4' energy: -28.916
flat angles C4'-P-C4' energy: -29.943
flat angles P-C4'-P energy: -20.721
tors. eta vs tors. theta energy: -40.837
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: 6
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -451.937195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.937195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.513316 (E_RNA)
where:
Base-Base interactions energy: -311.517
where: short stacking energy: -127.234
Base-Backbone interact. energy: -1.015
local terms energy: -139.981193
where:
bonds (distance) C4'-P energy: -32.419
bonds (distance) P-C4' energy: -27.722
flat angles C4'-P-C4' energy: -31.018
flat angles P-C4'-P energy: -14.048
tors. eta vs tors. theta energy: -34.775
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: 8, replica: 5
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -453.775928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.775928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.108295 (E_RNA)
where:
Base-Base interactions energy: -302.513
where: short stacking energy: -123.206
Base-Backbone interact. energy: -0.563
local terms energy: -152.032413
where:
bonds (distance) C4'-P energy: -26.930
bonds (distance) P-C4' energy: -34.433
flat angles C4'-P-C4' energy: -33.697
flat angles P-C4'-P energy: -19.994
tors. eta vs tors. theta energy: -36.979
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: 9, replica: 2
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -449.433298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.433298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.075433 (E_RNA)
where:
Base-Base interactions energy: -309.214
where: short stacking energy: -120.134
Base-Backbone interact. energy: 0.640
local terms energy: -141.502097
where:
bonds (distance) C4'-P energy: -29.831
bonds (distance) P-C4' energy: -27.250
flat angles C4'-P-C4' energy: -25.949
flat angles P-C4'-P energy: -25.856
tors. eta vs tors. theta energy: -32.617
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -428.382604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.382604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.605022 (E_RNA)
where:
Base-Base interactions energy: -300.146
where: short stacking energy: -109.408
Base-Backbone interact. energy: -1.351
local terms energy: -127.107754
where:
bonds (distance) C4'-P energy: -16.521
bonds (distance) P-C4' energy: -35.951
flat angles C4'-P-C4' energy: -27.340
flat angles P-C4'-P energy: -17.310
tors. eta vs tors. theta energy: -29.986
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -541.847320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.847320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.898747 (E_RNA)
where:
Base-Base interactions energy: -378.252
where: short stacking energy: -149.864
Base-Backbone interact. energy: -0.448
local terms energy: -163.198288
where:
bonds (distance) C4'-P energy: -32.616
bonds (distance) P-C4' energy: -33.542
flat angles C4'-P-C4' energy: -35.123
flat angles P-C4'-P energy: -17.640
tors. eta vs tors. theta energy: -44.276
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: 10
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -530.231093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.231093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.692083 (E_RNA)
where:
Base-Base interactions energy: -360.123
where: short stacking energy: -148.792
Base-Backbone interact. energy: -1.522
local terms energy: -169.047061
where:
bonds (distance) C4'-P energy: -30.370
bonds (distance) P-C4' energy: -31.164
flat angles C4'-P-C4' energy: -38.265
flat angles P-C4'-P energy: -26.267
tors. eta vs tors. theta energy: -42.981
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -514.438116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.438116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.105353 (E_RNA)
where:
Base-Base interactions energy: -355.466
where: short stacking energy: -154.455
Base-Backbone interact. energy: 7.173
local terms energy: -166.812301
where:
bonds (distance) C4'-P energy: -30.120
bonds (distance) P-C4' energy: -32.480
flat angles C4'-P-C4' energy: -37.195
flat angles P-C4'-P energy: -22.575
tors. eta vs tors. theta energy: -44.442
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -495.465572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.465572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.775975 (E_RNA)
where:
Base-Base interactions energy: -341.175
where: short stacking energy: -137.000
Base-Backbone interact. energy: -2.485
local terms energy: -152.116185
where:
bonds (distance) C4'-P energy: -22.663
bonds (distance) P-C4' energy: -31.157
flat angles C4'-P-C4' energy: -34.882
flat angles P-C4'-P energy: -27.061
tors. eta vs tors. theta energy: -36.352
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: 7
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -482.532471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.532471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.627725 (E_RNA)
where:
Base-Base interactions energy: -332.432
where: short stacking energy: -136.758
Base-Backbone interact. energy: -0.761
local terms energy: -150.434494
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -35.569
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -18.224
tors. eta vs tors. theta energy: -42.375
Dist. restrs. and SS energy: 1.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -467.694386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.694386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.881863 (E_RNA)
where:
Base-Base interactions energy: -325.549
where: short stacking energy: -123.238
Base-Backbone interact. energy: 1.270
local terms energy: -143.602857
where:
bonds (distance) C4'-P energy: -22.864
bonds (distance) P-C4' energy: -34.398
flat angles C4'-P-C4' energy: -29.311
flat angles P-C4'-P energy: -23.395
tors. eta vs tors. theta energy: -33.634
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: 6
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -472.153620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.153620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.415991 (E_RNA)
where:
Base-Base interactions energy: -329.099
where: short stacking energy: -134.341
Base-Backbone interact. energy: -0.484
local terms energy: -142.833111
where:
bonds (distance) C4'-P energy: -30.882
bonds (distance) P-C4' energy: -31.482
flat angles C4'-P-C4' energy: -33.713
flat angles P-C4'-P energy: -14.387
tors. eta vs tors. theta energy: -32.369
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -466.786825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.786825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.841558 (E_RNA)
where:
Base-Base interactions energy: -322.858
where: short stacking energy: -138.144
Base-Backbone interact. energy: -0.933
local terms energy: -144.050458
where:
bonds (distance) C4'-P energy: -26.888
bonds (distance) P-C4' energy: -29.127
flat angles C4'-P-C4' energy: -31.249
flat angles P-C4'-P energy: -16.664
tors. eta vs tors. theta energy: -40.123
Dist. restrs. and SS energy: 1.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -461.360871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.360871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.022739 (E_RNA)
where:
Base-Base interactions energy: -326.691
where: short stacking energy: -134.940
Base-Backbone interact. energy: -0.619
local terms energy: -134.712254
where:
bonds (distance) C4'-P energy: -28.655
bonds (distance) P-C4' energy: -24.326
flat angles C4'-P-C4' energy: -31.767
flat angles P-C4'-P energy: -10.168
tors. eta vs tors. theta energy: -39.797
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: 405
Temperature: 1.350000
Total energy: -397.945459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.945459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.462016 (E_RNA)
where:
Base-Base interactions energy: -268.819
where: short stacking energy: -108.815
Base-Backbone interact. energy: 5.131
local terms energy: -135.774259
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -28.753
flat angles C4'-P-C4' energy: -32.844
flat angles P-C4'-P energy: -18.582
tors. eta vs tors. theta energy: -27.252
Dist. restrs. and SS energy: 1.517 (S_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: -542.792593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.792593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.348636 (E_RNA)
where:
Base-Base interactions energy: -373.211
where: short stacking energy: -153.570
Base-Backbone interact. energy: -0.353
local terms energy: -169.784428
where:
bonds (distance) C4'-P energy: -35.298
bonds (distance) P-C4' energy: -29.800
flat angles C4'-P-C4' energy: -35.041
flat angles P-C4'-P energy: -25.576
tors. eta vs tors. theta energy: -44.069
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: 2, replica: 10
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -538.530762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.530762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.241855 (E_RNA)
where:
Base-Base interactions energy: -373.188
where: short stacking energy: -149.034
Base-Backbone interact. energy: -0.336
local terms energy: -165.717571
where:
bonds (distance) C4'-P energy: -32.340
bonds (distance) P-C4' energy: -33.585
flat angles C4'-P-C4' energy: -36.109
flat angles P-C4'-P energy: -23.154
tors. eta vs tors. theta energy: -40.529
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: 3, replica: 3
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -518.980741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.980741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.875318 (E_RNA)
where:
Base-Base interactions energy: -359.237
where: short stacking energy: -153.160
Base-Backbone interact. energy: -0.302
local terms energy: -160.336323
where:
bonds (distance) C4'-P energy: -32.056
bonds (distance) P-C4' energy: -35.753
flat angles C4'-P-C4' energy: -29.655
flat angles P-C4'-P energy: -20.464
tors. eta vs tors. theta energy: -42.408
Dist. restrs. and SS energy: 0.895 (S_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: 406
Temperature: 1.050000
Total energy: -499.911429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.911429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.307305 (E_RNA)
where:
Base-Base interactions energy: -357.730
where: short stacking energy: -147.784
Base-Backbone interact. energy: -0.111
local terms energy: -144.466552
where:
bonds (distance) C4'-P energy: -18.575
bonds (distance) P-C4' energy: -30.599
flat angles C4'-P-C4' energy: -39.165
flat angles P-C4'-P energy: -12.432
tors. eta vs tors. theta energy: -43.695
Dist. restrs. and SS energy: 2.396 (S_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: 406
Temperature: 1.100000
Total energy: -485.600974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.600974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.428469 (E_RNA)
where:
Base-Base interactions energy: -333.816
where: short stacking energy: -139.497
Base-Backbone interact. energy: -0.747
local terms energy: -151.865736
where:
bonds (distance) C4'-P energy: -26.049
bonds (distance) P-C4' energy: -34.273
flat angles C4'-P-C4' energy: -35.118
flat angles P-C4'-P energy: -20.253
tors. eta vs tors. theta energy: -36.172
Dist. restrs. and SS energy: 0.827 (S_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: 406
Temperature: 1.150000
Total energy: -490.135087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.135087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.697764 (E_RNA)
where:
Base-Base interactions energy: -340.068
where: short stacking energy: -139.177
Base-Backbone interact. energy: -0.753
local terms energy: -149.876377
where:
bonds (distance) C4'-P energy: -30.891
bonds (distance) P-C4' energy: -30.838
flat angles C4'-P-C4' energy: -32.193
flat angles P-C4'-P energy: -20.219
tors. eta vs tors. theta energy: -35.735
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -464.720636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.720636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.911124 (E_RNA)
where:
Base-Base interactions energy: -337.122
where: short stacking energy: -126.955
Base-Backbone interact. energy: -2.617
local terms energy: -125.172559
where:
bonds (distance) C4'-P energy: -27.158
bonds (distance) P-C4' energy: -21.273
flat angles C4'-P-C4' energy: -32.788
flat angles P-C4'-P energy: -11.014
tors. eta vs tors. theta energy: -32.939
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: 6
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -454.198155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.198155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.438795 (E_RNA)
where:
Base-Base interactions energy: -321.041
where: short stacking energy: -128.416
Base-Backbone interact. energy: 0.759
local terms energy: -134.156701
where:
bonds (distance) C4'-P energy: -25.685
bonds (distance) P-C4' energy: -25.298
flat angles C4'-P-C4' energy: -31.688
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -31.814
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -463.204612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.204612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.409361 (E_RNA)
where:
Base-Base interactions energy: -327.133
where: short stacking energy: -120.723
Base-Backbone interact. energy: -0.309
local terms energy: -135.967181
where:
bonds (distance) C4'-P energy: -23.465
bonds (distance) P-C4' energy: -31.459
flat angles C4'-P-C4' energy: -29.477
flat angles P-C4'-P energy: -17.577
tors. eta vs tors. theta energy: -33.989
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -414.517565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.517565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.296809 (E_RNA)
where:
Base-Base interactions energy: -278.809
where: short stacking energy: -100.199
Base-Backbone interact. energy: 0.723
local terms energy: -138.210437
where:
bonds (distance) C4'-P energy: -31.527
bonds (distance) P-C4' energy: -30.412
flat angles C4'-P-C4' energy: -31.078
flat angles P-C4'-P energy: -18.324
tors. eta vs tors. theta energy: -26.869
Dist. restrs. and SS energy: 1.779 (S_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: -549.072472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.072472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.732947 (E_RNA)
where:
Base-Base interactions energy: -376.597
where: short stacking energy: -158.290
Base-Backbone interact. energy: -2.045
local terms energy: -171.090094
where:
bonds (distance) C4'-P energy: -30.927
bonds (distance) P-C4' energy: -35.434
flat angles C4'-P-C4' energy: -33.301
flat angles P-C4'-P energy: -27.411
tors. eta vs tors. theta energy: -44.017
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: 2, replica: 3
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -531.931629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.931629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.879529 (E_RNA)
where:
Base-Base interactions energy: -367.262
where: short stacking energy: -146.493
Base-Backbone interact. energy: -1.130
local terms energy: -165.486975
where:
bonds (distance) C4'-P energy: -36.282
bonds (distance) P-C4' energy: -32.656
flat angles C4'-P-C4' energy: -32.108
flat angles P-C4'-P energy: -22.850
tors. eta vs tors. theta energy: -41.591
Dist. restrs. and SS energy: 1.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -526.411535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.411535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.702309 (E_RNA)
where:
Base-Base interactions energy: -360.497
where: short stacking energy: -146.545
Base-Backbone interact. energy: -0.611
local terms energy: -165.593578
where:
bonds (distance) C4'-P energy: -34.985
bonds (distance) P-C4' energy: -29.830
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -24.708
tors. eta vs tors. theta energy: -44.590
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -500.720873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.720873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.312939 (E_RNA)
where:
Base-Base interactions energy: -348.986
where: short stacking energy: -140.063
Base-Backbone interact. energy: -0.250
local terms energy: -152.077419
where:
bonds (distance) C4'-P energy: -29.657
bonds (distance) P-C4' energy: -31.616
flat angles C4'-P-C4' energy: -31.370
flat angles P-C4'-P energy: -18.374
tors. eta vs tors. theta energy: -41.060
Dist. restrs. and SS energy: 0.592 (S_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: 407
Temperature: 1.100000
Total energy: -492.076130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.076130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.329777 (E_RNA)
where:
Base-Base interactions energy: -333.475
where: short stacking energy: -138.610
Base-Backbone interact. energy: 2.698
local terms energy: -161.553555
where:
bonds (distance) C4'-P energy: -28.613
bonds (distance) P-C4' energy: -36.709
flat angles C4'-P-C4' energy: -34.186
flat angles P-C4'-P energy: -20.154
tors. eta vs tors. theta energy: -41.891
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -481.945354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.945354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.622466 (E_RNA)
where:
Base-Base interactions energy: -334.914
where: short stacking energy: -132.249
Base-Backbone interact. energy: -0.996
local terms energy: -146.712268
where:
bonds (distance) C4'-P energy: -20.198
bonds (distance) P-C4' energy: -30.749
flat angles C4'-P-C4' energy: -36.162
flat angles P-C4'-P energy: -19.172
tors. eta vs tors. theta energy: -40.431
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: 7, replica: 2
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -469.975945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.975945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.407572 (E_RNA)
where:
Base-Base interactions energy: -331.894
where: short stacking energy: -138.051
Base-Backbone interact. energy: -1.255
local terms energy: -137.258667
where:
bonds (distance) C4'-P energy: -24.290
bonds (distance) P-C4' energy: -23.796
flat angles C4'-P-C4' energy: -34.283
flat angles P-C4'-P energy: -16.302
tors. eta vs tors. theta energy: -38.588
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: 8, replica: 5
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -465.504532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.504532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.062581 (E_RNA)
where:
Base-Base interactions energy: -317.216
where: short stacking energy: -132.211
Base-Backbone interact. energy: -0.861
local terms energy: -147.985591
where:
bonds (distance) C4'-P energy: -28.492
bonds (distance) P-C4' energy: -27.224
flat angles C4'-P-C4' energy: -34.556
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -35.385
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -452.744928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.744928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.069365 (E_RNA)
where:
Base-Base interactions energy: -323.729
where: short stacking energy: -129.107
Base-Backbone interact. energy: -0.908
local terms energy: -128.432267
where:
bonds (distance) C4'-P energy: -23.558
bonds (distance) P-C4' energy: -27.130
flat angles C4'-P-C4' energy: -26.429
flat angles P-C4'-P energy: -18.987
tors. eta vs tors. theta energy: -32.328
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: 10, replica: 9
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -431.914148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.914148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.154509 (E_RNA)
where:
Base-Base interactions energy: -314.106
where: short stacking energy: -119.341
Base-Backbone interact. energy: 1.295
local terms energy: -119.343772
where:
bonds (distance) C4'-P energy: -21.511
bonds (distance) P-C4' energy: -29.064
flat angles C4'-P-C4' energy: -23.464
flat angles P-C4'-P energy: -16.413
tors. eta vs tors. theta energy: -28.892
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -542.301563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.301563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.913107 (E_RNA)
where:
Base-Base interactions energy: -378.053
where: short stacking energy: -151.846
Base-Backbone interact. energy: -0.765
local terms energy: -164.095471
where:
bonds (distance) C4'-P energy: -33.437
bonds (distance) P-C4' energy: -28.594
flat angles C4'-P-C4' energy: -37.946
flat angles P-C4'-P energy: -19.752
tors. eta vs tors. theta energy: -44.367
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: 2, replica: 4
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -548.824425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.824425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.293976 (E_RNA)
where:
Base-Base interactions energy: -378.442
where: short stacking energy: -153.967
Base-Backbone interact. energy: -1.036
local terms energy: -169.815889
where:
bonds (distance) C4'-P energy: -30.203
bonds (distance) P-C4' energy: -32.491
flat angles C4'-P-C4' energy: -37.983
flat angles P-C4'-P energy: -27.750
tors. eta vs tors. theta energy: -41.388
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: 3, replica: 10
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -529.380909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.380909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.076142 (E_RNA)
where:
Base-Base interactions energy: -359.977
where: short stacking energy: -141.333
Base-Backbone interact. energy: 2.520
local terms energy: -172.619507
where:
bonds (distance) C4'-P energy: -30.213
bonds (distance) P-C4' energy: -33.852
flat angles C4'-P-C4' energy: -41.157
flat angles P-C4'-P energy: -22.024
tors. eta vs tors. theta energy: -45.374
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: 4, replica: 1
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -510.420409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.420409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.442071 (E_RNA)
where:
Base-Base interactions energy: -352.619
where: short stacking energy: -145.226
Base-Backbone interact. energy: -0.155
local terms energy: -158.667959
where:
bonds (distance) C4'-P energy: -32.307
bonds (distance) P-C4' energy: -32.831
flat angles C4'-P-C4' energy: -31.896
flat angles P-C4'-P energy: -16.610
tors. eta vs tors. theta energy: -45.024
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: 5, replica: 7
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -498.368428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.368428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.786082 (E_RNA)
where:
Base-Base interactions energy: -340.980
where: short stacking energy: -144.990
Base-Backbone interact. energy: -0.173
local terms energy: -157.633722
where:
bonds (distance) C4'-P energy: -30.838
bonds (distance) P-C4' energy: -35.329
flat angles C4'-P-C4' energy: -31.777
flat angles P-C4'-P energy: -19.646
tors. eta vs tors. theta energy: -40.045
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: 8
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -478.423880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.423880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.737442 (E_RNA)
where:
Base-Base interactions energy: -330.923
where: short stacking energy: -129.783
Base-Backbone interact. energy: 0.249
local terms energy: -149.062643
where:
bonds (distance) C4'-P energy: -28.554
bonds (distance) P-C4' energy: -24.648
flat angles C4'-P-C4' energy: -35.854
flat angles P-C4'-P energy: -23.014
tors. eta vs tors. theta energy: -36.993
Dist. restrs. and SS energy: 1.314 (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: 2
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -468.203712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.203712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.527090 (E_RNA)
where:
Base-Base interactions energy: -326.499
where: short stacking energy: -133.403
Base-Backbone interact. energy: -0.718
local terms energy: -141.310039
where:
bonds (distance) C4'-P energy: -28.210
bonds (distance) P-C4' energy: -27.032
flat angles C4'-P-C4' energy: -30.482
flat angles P-C4'-P energy: -18.310
tors. eta vs tors. theta energy: -37.276
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -450.301493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.301493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.440943 (E_RNA)
where:
Base-Base interactions energy: -312.991
where: short stacking energy: -120.490
Base-Backbone interact. energy: -0.819
local terms energy: -136.631052
where:
bonds (distance) C4'-P energy: -24.024
bonds (distance) P-C4' energy: -26.019
flat angles C4'-P-C4' energy: -30.266
flat angles P-C4'-P energy: -16.175
tors. eta vs tors. theta energy: -40.147
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -437.745688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.745688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.954662 (E_RNA)
where:
Base-Base interactions energy: -291.182
where: short stacking energy: -120.037
Base-Backbone interact. energy: 0.866
local terms energy: -148.638095
where:
bonds (distance) C4'-P energy: -33.561
bonds (distance) P-C4' energy: -23.207
flat angles C4'-P-C4' energy: -34.195
flat angles P-C4'-P energy: -27.132
tors. eta vs tors. theta energy: -30.543
Dist. restrs. and SS energy: 1.209 (S_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: 408
Temperature: 1.350000
Total energy: -433.344181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.344181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.808085 (E_RNA)
where:
Base-Base interactions energy: -302.784
where: short stacking energy: -118.757
Base-Backbone interact. energy: 1.297
local terms energy: -132.321319
where:
bonds (distance) C4'-P energy: -26.172
bonds (distance) P-C4' energy: -25.122
flat angles C4'-P-C4' energy: -29.088
flat angles P-C4'-P energy: -22.620
tors. eta vs tors. theta energy: -29.319
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: 1, replica: 3
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -546.413462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.413462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.978762 (E_RNA)
where:
Base-Base interactions energy: -376.966
where: short stacking energy: -148.002
Base-Backbone interact. energy: 1.380
local terms energy: -171.392749
where:
bonds (distance) C4'-P energy: -30.741
bonds (distance) P-C4' energy: -39.337
flat angles C4'-P-C4' energy: -38.340
flat angles P-C4'-P energy: -22.458
tors. eta vs tors. theta energy: -40.516
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: 10
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -525.157645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.157645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.502050 (E_RNA)
where:
Base-Base interactions energy: -355.576
where: short stacking energy: -158.682
Base-Backbone interact. energy: -0.427
local terms energy: -169.499303
where:
bonds (distance) C4'-P energy: -33.558
bonds (distance) P-C4' energy: -34.090
flat angles C4'-P-C4' energy: -36.929
flat angles P-C4'-P energy: -23.802
tors. eta vs tors. theta energy: -41.120
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: 4
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -527.325632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.325632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.505135 (E_RNA)
where:
Base-Base interactions energy: -362.870
where: short stacking energy: -144.680
Base-Backbone interact. energy: -0.315
local terms energy: -164.320186
where:
bonds (distance) C4'-P energy: -34.468
bonds (distance) P-C4' energy: -34.320
flat angles C4'-P-C4' energy: -34.660
flat angles P-C4'-P energy: -19.066
tors. eta vs tors. theta energy: -41.806
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: 1
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -522.229476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.229476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.804311 (E_RNA)
where:
Base-Base interactions energy: -359.811
where: short stacking energy: -141.606
Base-Backbone interact. energy: -0.918
local terms energy: -162.075437
where:
bonds (distance) C4'-P energy: -28.793
bonds (distance) P-C4' energy: -34.056
flat angles C4'-P-C4' energy: -33.892
flat angles P-C4'-P energy: -23.570
tors. eta vs tors. theta energy: -41.765
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: 7
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -502.791156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.791156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.330790 (E_RNA)
where:
Base-Base interactions energy: -346.895
where: short stacking energy: -142.600
Base-Backbone interact. energy: -0.398
local terms energy: -156.037845
where:
bonds (distance) C4'-P energy: -26.708
bonds (distance) P-C4' energy: -25.158
flat angles C4'-P-C4' energy: -36.736
flat angles P-C4'-P energy: -23.627
tors. eta vs tors. theta energy: -43.809
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: 2
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -478.620855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.620855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.031723 (E_RNA)
where:
Base-Base interactions energy: -327.921
where: short stacking energy: -129.549
Base-Backbone interact. energy: -1.019
local terms energy: -150.091387
where:
bonds (distance) C4'-P energy: -28.664
bonds (distance) P-C4' energy: -32.114
flat angles C4'-P-C4' energy: -35.580
flat angles P-C4'-P energy: -18.510
tors. eta vs tors. theta energy: -35.224
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -482.482019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.482019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.396701 (E_RNA)
where:
Base-Base interactions energy: -322.545
where: short stacking energy: -125.339
Base-Backbone interact. energy: -1.409
local terms energy: -159.442870
where:
bonds (distance) C4'-P energy: -33.206
bonds (distance) P-C4' energy: -27.293
flat angles C4'-P-C4' energy: -36.203
flat angles P-C4'-P energy: -26.576
tors. eta vs tors. theta energy: -36.165
Dist. restrs. and SS energy: 0.915 (S_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: 409
Temperature: 1.250000
Total energy: -451.805269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.805269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.041646 (E_RNA)
where:
Base-Base interactions energy: -305.295
where: short stacking energy: -127.800
Base-Backbone interact. energy: -0.357
local terms energy: -146.389975
where:
bonds (distance) C4'-P energy: -26.895
bonds (distance) P-C4' energy: -32.024
flat angles C4'-P-C4' energy: -33.052
flat angles P-C4'-P energy: -20.484
tors. eta vs tors. theta energy: -33.935
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -453.436689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.436689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.982038 (E_RNA)
where:
Base-Base interactions energy: -315.626
where: short stacking energy: -117.973
Base-Backbone interact. energy: -0.496
local terms energy: -137.859244
where:
bonds (distance) C4'-P energy: -27.430
bonds (distance) P-C4' energy: -30.337
flat angles C4'-P-C4' energy: -33.318
flat angles P-C4'-P energy: -16.562
tors. eta vs tors. theta energy: -30.212
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: 9
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -432.382919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.382919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.532175 (E_RNA)
where:
Base-Base interactions energy: -318.662
where: short stacking energy: -125.629
Base-Backbone interact. energy: 1.323
local terms energy: -115.193109
where:
bonds (distance) C4'-P energy: -8.341
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -23.410
flat angles P-C4'-P energy: -19.741
tors. eta vs tors. theta energy: -33.989
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -549.441284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.441284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.112958 (E_RNA)
where:
Base-Base interactions energy: -386.315
where: short stacking energy: -151.161
Base-Backbone interact. energy: 3.673
local terms energy: -167.471248
where:
bonds (distance) C4'-P energy: -30.697
bonds (distance) P-C4' energy: -35.199
flat angles C4'-P-C4' energy: -38.993
flat angles P-C4'-P energy: -18.725
tors. eta vs tors. theta energy: -43.856
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: 2, replica: 10
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -538.034219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.034219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.475871 (E_RNA)
where:
Base-Base interactions energy: -381.377
where: short stacking energy: -158.074
Base-Backbone interact. energy: -0.720
local terms energy: -156.378789
where:
bonds (distance) C4'-P energy: -30.663
bonds (distance) P-C4' energy: -28.952
flat angles C4'-P-C4' energy: -32.924
flat angles P-C4'-P energy: -20.860
tors. eta vs tors. theta energy: -42.980
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -535.261994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.261994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.504214 (E_RNA)
where:
Base-Base interactions energy: -373.080
where: short stacking energy: -149.144
Base-Backbone interact. energy: -0.464
local terms energy: -161.960209
where:
bonds (distance) C4'-P energy: -33.837
bonds (distance) P-C4' energy: -33.557
flat angles C4'-P-C4' energy: -38.325
flat angles P-C4'-P energy: -20.469
tors. eta vs tors. theta energy: -35.771
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -499.542058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.542058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.059989 (E_RNA)
where:
Base-Base interactions energy: -349.771
where: short stacking energy: -142.340
Base-Backbone interact. energy: -1.006
local terms energy: -149.282625
where:
bonds (distance) C4'-P energy: -30.988
bonds (distance) P-C4' energy: -27.183
flat angles C4'-P-C4' energy: -31.099
flat angles P-C4'-P energy: -25.352
tors. eta vs tors. theta energy: -34.661
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: 7
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -477.937684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.937684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.295618 (E_RNA)
where:
Base-Base interactions energy: -336.056
where: short stacking energy: -134.349
Base-Backbone interact. energy: 0.184
local terms energy: -144.423552
where:
bonds (distance) C4'-P energy: -32.725
bonds (distance) P-C4' energy: -22.811
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -24.488
tors. eta vs tors. theta energy: -31.897
Dist. restrs. and SS energy: 2.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -475.961134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.961134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.366479 (E_RNA)
where:
Base-Base interactions energy: -333.783
where: short stacking energy: -141.972
Base-Backbone interact. energy: 0.073
local terms energy: -143.656953
where:
bonds (distance) C4'-P energy: -33.730
bonds (distance) P-C4' energy: -26.680
flat angles C4'-P-C4' energy: -33.693
flat angles P-C4'-P energy: -13.632
tors. eta vs tors. theta energy: -35.922
Dist. restrs. and SS energy: 1.405 (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: 8
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -484.043883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.043883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.715118 (E_RNA)
where:
Base-Base interactions energy: -331.596
where: short stacking energy: -128.877
Base-Backbone interact. energy: -0.428
local terms energy: -152.690860
where:
bonds (distance) C4'-P energy: -29.355
bonds (distance) P-C4' energy: -34.655
flat angles C4'-P-C4' energy: -33.345
flat angles P-C4'-P energy: -14.725
tors. eta vs tors. theta energy: -40.612
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -444.800972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.800972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.017796 (E_RNA)
where:
Base-Base interactions energy: -305.529
where: short stacking energy: -117.504
Base-Backbone interact. energy: -0.632
local terms energy: -138.856370
where:
bonds (distance) C4'-P energy: -29.977
bonds (distance) P-C4' energy: -29.058
flat angles C4'-P-C4' energy: -32.708
flat angles P-C4'-P energy: -17.213
tors. eta vs tors. theta energy: -29.900
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -447.442394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.442394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.093383 (E_RNA)
where:
Base-Base interactions energy: -310.626
where: short stacking energy: -123.132
Base-Backbone interact. energy: -0.625
local terms energy: -136.842200
where:
bonds (distance) C4'-P energy: -29.050
bonds (distance) P-C4' energy: -28.817
flat angles C4'-P-C4' energy: -30.883
flat angles P-C4'-P energy: -17.098
tors. eta vs tors. theta energy: -30.993
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: 10, replica: 5
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -442.158911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.158911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.413232 (E_RNA)
where:
Base-Base interactions energy: -313.036
where: short stacking energy: -121.454
Base-Backbone interact. energy: 0.112
local terms energy: -129.489034
where:
bonds (distance) C4'-P energy: -23.571
bonds (distance) P-C4' energy: -29.965
flat angles C4'-P-C4' energy: -30.782
flat angles P-C4'-P energy: -12.629
tors. eta vs tors. theta energy: -32.542
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -545.868229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.868229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.435109 (E_RNA)
where:
Base-Base interactions energy: -386.521
where: short stacking energy: -147.982
Base-Backbone interact. energy: -0.500
local terms energy: -159.414147
where:
bonds (distance) C4'-P energy: -32.800
bonds (distance) P-C4' energy: -37.401
flat angles C4'-P-C4' energy: -37.530
flat angles P-C4'-P energy: -13.477
tors. eta vs tors. theta energy: -38.206
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: 2, replica: 4
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -531.669868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.669868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.988529 (E_RNA)
where:
Base-Base interactions energy: -361.610
where: short stacking energy: -158.445
Base-Backbone interact. energy: -0.082
local terms energy: -170.296831
where:
bonds (distance) C4'-P energy: -34.634
bonds (distance) P-C4' energy: -38.166
flat angles C4'-P-C4' energy: -30.658
flat angles P-C4'-P energy: -23.167
tors. eta vs tors. theta energy: -43.672
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -533.720354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.720354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.139759 (E_RNA)
where:
Base-Base interactions energy: -365.854
where: short stacking energy: -149.418
Base-Backbone interact. energy: -0.278
local terms energy: -168.007296
where:
bonds (distance) C4'-P energy: -33.355
bonds (distance) P-C4' energy: -31.369
flat angles C4'-P-C4' energy: -33.983
flat angles P-C4'-P energy: -23.695
tors. eta vs tors. theta energy: -45.606
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -500.800388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.800388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.086065 (E_RNA)
where:
Base-Base interactions energy: -344.647
where: short stacking energy: -146.342
Base-Backbone interact. energy: -0.994
local terms energy: -155.445656
where:
bonds (distance) C4'-P energy: -27.628
bonds (distance) P-C4' energy: -31.346
flat angles C4'-P-C4' energy: -32.519
flat angles P-C4'-P energy: -20.972
tors. eta vs tors. theta energy: -42.980
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -487.977774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.977774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.811212 (E_RNA)
where:
Base-Base interactions energy: -337.592
where: short stacking energy: -130.019
Base-Backbone interact. energy: 0.931
local terms energy: -152.150754
where:
bonds (distance) C4'-P energy: -33.727
bonds (distance) P-C4' energy: -31.627
flat angles C4'-P-C4' energy: -34.474
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -31.764
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: 6, replica: 2
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -489.420677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.420677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.346681 (E_RNA)
where:
Base-Base interactions energy: -344.288
where: short stacking energy: -134.711
Base-Backbone interact. energy: 0.091
local terms energy: -146.149922
where:
bonds (distance) C4'-P energy: -23.552
bonds (distance) P-C4' energy: -27.480
flat angles C4'-P-C4' energy: -35.596
flat angles P-C4'-P energy: -19.445
tors. eta vs tors. theta energy: -40.077
Dist. restrs. and SS energy: 0.926 (S_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: 411
Temperature: 1.200000
Total energy: -480.796147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.796147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.036212 (E_RNA)
where:
Base-Base interactions energy: -327.523
where: short stacking energy: -130.664
Base-Backbone interact. energy: 1.146
local terms energy: -154.660008
where:
bonds (distance) C4'-P energy: -26.349
bonds (distance) P-C4' energy: -31.810
flat angles C4'-P-C4' energy: -33.577
flat angles P-C4'-P energy: -23.894
tors. eta vs tors. theta energy: -39.031
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -471.453971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.453971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.884578 (E_RNA)
where:
Base-Base interactions energy: -324.183
where: short stacking energy: -120.379
Base-Backbone interact. energy: 0.874
local terms energy: -148.576106
where:
bonds (distance) C4'-P energy: -26.270
bonds (distance) P-C4' energy: -35.704
flat angles C4'-P-C4' energy: -33.236
flat angles P-C4'-P energy: -19.094
tors. eta vs tors. theta energy: -34.272
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: 6
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -423.289204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.289204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.924377 (E_RNA)
where:
Base-Base interactions energy: -287.660
where: short stacking energy: -108.386
Base-Backbone interact. energy: -0.332
local terms energy: -135.932472
where:
bonds (distance) C4'-P energy: -26.658
bonds (distance) P-C4' energy: -32.144
flat angles C4'-P-C4' energy: -31.419
flat angles P-C4'-P energy: -19.686
tors. eta vs tors. theta energy: -26.026
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: 10, replica: 5
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -434.934803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.934803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.809535 (E_RNA)
where:
Base-Base interactions energy: -303.119
where: short stacking energy: -113.568
Base-Backbone interact. energy: 2.185
local terms energy: -134.875632
where:
bonds (distance) C4'-P energy: -23.927
bonds (distance) P-C4' energy: -34.522
flat angles C4'-P-C4' energy: -30.887
flat angles P-C4'-P energy: -14.741
tors. eta vs tors. theta energy: -30.799
Dist. restrs. and SS energy: 0.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -534.545911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.545911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.945834 (E_RNA)
where:
Base-Base interactions energy: -373.848
where: short stacking energy: -161.125
Base-Backbone interact. energy: -0.307
local terms energy: -160.790708
where:
bonds (distance) C4'-P energy: -30.994
bonds (distance) P-C4' energy: -29.782
flat angles C4'-P-C4' energy: -34.295
flat angles P-C4'-P energy: -21.782
tors. eta vs tors. theta energy: -43.938
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -535.249783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.249783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.236681 (E_RNA)
where:
Base-Base interactions energy: -373.944
where: short stacking energy: -147.227
Base-Backbone interact. energy: -2.871
local terms energy: -159.421912
where:
bonds (distance) C4'-P energy: -28.691
bonds (distance) P-C4' energy: -34.637
flat angles C4'-P-C4' energy: -35.117
flat angles P-C4'-P energy: -25.142
tors. eta vs tors. theta energy: -35.835
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: 3, replica: 10
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -518.379884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.379884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.181265 (E_RNA)
where:
Base-Base interactions energy: -360.962
where: short stacking energy: -144.210
Base-Backbone interact. energy: 1.199
local terms energy: -159.418501
where:
bonds (distance) C4'-P energy: -33.698
bonds (distance) P-C4' energy: -29.673
flat angles C4'-P-C4' energy: -34.729
flat angles P-C4'-P energy: -22.397
tors. eta vs tors. theta energy: -38.921
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: 4, replica: 1
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -507.733742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.733742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.112850 (E_RNA)
where:
Base-Base interactions energy: -348.722
where: short stacking energy: -132.729
Base-Backbone interact. energy: -0.316
local terms energy: -159.073904
where:
bonds (distance) C4'-P energy: -22.875
bonds (distance) P-C4' energy: -36.998
flat angles C4'-P-C4' energy: -30.587
flat angles P-C4'-P energy: -26.780
tors. eta vs tors. theta energy: -41.835
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -497.016767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.016767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.073827 (E_RNA)
where:
Base-Base interactions energy: -353.576
where: short stacking energy: -140.118
Base-Backbone interact. energy: -0.657
local terms energy: -143.840307
where:
bonds (distance) C4'-P energy: -27.264
bonds (distance) P-C4' energy: -30.154
flat angles C4'-P-C4' energy: -25.596
flat angles P-C4'-P energy: -23.420
tors. eta vs tors. theta energy: -37.405
Dist. restrs. and SS energy: 1.057 (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: 2
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -509.638708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.638708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.470735 (E_RNA)
where:
Base-Base interactions energy: -355.970
where: short stacking energy: -145.947
Base-Backbone interact. energy: -0.809
local terms energy: -153.692065
where:
bonds (distance) C4'-P energy: -30.979
bonds (distance) P-C4' energy: -34.733
flat angles C4'-P-C4' energy: -28.513
flat angles P-C4'-P energy: -19.260
tors. eta vs tors. theta energy: -40.207
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: 7, replica: 8
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -479.230677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.230677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.047562 (E_RNA)
where:
Base-Base interactions energy: -333.917
where: short stacking energy: -137.829
Base-Backbone interact. energy: 0.081
local terms energy: -147.210716
where:
bonds (distance) C4'-P energy: -30.698
bonds (distance) P-C4' energy: -27.191
flat angles C4'-P-C4' energy: -27.065
flat angles P-C4'-P energy: -21.014
tors. eta vs tors. theta energy: -41.242
Dist. restrs. and SS energy: 1.817 (S_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: 412
Temperature: 1.250000
Total energy: -473.937707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.937707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.331996 (E_RNA)
where:
Base-Base interactions energy: -319.433
where: short stacking energy: -132.245
Base-Backbone interact. energy: 0.291
local terms energy: -155.190060
where:
bonds (distance) C4'-P energy: -31.691
bonds (distance) P-C4' energy: -33.362
flat angles C4'-P-C4' energy: -28.978
flat angles P-C4'-P energy: -23.593
tors. eta vs tors. theta energy: -37.566
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: 5
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -434.735480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.735480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.305212 (E_RNA)
where:
Base-Base interactions energy: -308.014
where: short stacking energy: -125.214
Base-Backbone interact. energy: 1.152
local terms energy: -128.443211
where:
bonds (distance) C4'-P energy: -17.111
bonds (distance) P-C4' energy: -27.036
flat angles C4'-P-C4' energy: -35.524
flat angles P-C4'-P energy: -18.164
tors. eta vs tors. theta energy: -30.608
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: 10, replica: 6
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -429.163372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.163372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.046270 (E_RNA)
where:
Base-Base interactions energy: -309.941
where: short stacking energy: -121.215
Base-Backbone interact. energy: -1.388
local terms energy: -118.717242
where:
bonds (distance) C4'-P energy: -25.692
bonds (distance) P-C4' energy: -28.514
flat angles C4'-P-C4' energy: -25.559
flat angles P-C4'-P energy: -10.962
tors. eta vs tors. theta energy: -27.990
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -539.109802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.109802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.407420 (E_RNA)
where:
Base-Base interactions energy: -375.673
where: short stacking energy: -157.140
Base-Backbone interact. energy: -0.611
local terms energy: -163.123345
where:
bonds (distance) C4'-P energy: -32.867
bonds (distance) P-C4' energy: -33.751
flat angles C4'-P-C4' energy: -37.417
flat angles P-C4'-P energy: -17.189
tors. eta vs tors. theta energy: -41.898
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -541.703984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.703984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.293692 (E_RNA)
where:
Base-Base interactions energy: -369.364
where: short stacking energy: -154.469
Base-Backbone interact. energy: -1.523
local terms energy: -171.406519
where:
bonds (distance) C4'-P energy: -31.060
bonds (distance) P-C4' energy: -34.962
flat angles C4'-P-C4' energy: -40.845
flat angles P-C4'-P energy: -22.139
tors. eta vs tors. theta energy: -42.401
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -532.566375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.566375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.274207 (E_RNA)
where:
Base-Base interactions energy: -354.112
where: short stacking energy: -137.544
Base-Backbone interact. energy: -1.155
local terms energy: -178.007189
where:
bonds (distance) C4'-P energy: -32.409
bonds (distance) P-C4' energy: -40.151
flat angles C4'-P-C4' energy: -36.361
flat angles P-C4'-P energy: -27.768
tors. eta vs tors. theta energy: -41.319
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -499.379244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.379244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.848499 (E_RNA)
where:
Base-Base interactions energy: -351.649
where: short stacking energy: -148.180
Base-Backbone interact. energy: -1.047
local terms energy: -147.151574
where:
bonds (distance) C4'-P energy: -30.864
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -31.820
flat angles P-C4'-P energy: -17.957
tors. eta vs tors. theta energy: -37.502
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: 5, replica: 1
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -495.860665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.860665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.306633 (E_RNA)
where:
Base-Base interactions energy: -340.438
where: short stacking energy: -144.250
Base-Backbone interact. energy: -1.976
local terms energy: -153.892234
where:
bonds (distance) C4'-P energy: -30.754
bonds (distance) P-C4' energy: -26.047
flat angles C4'-P-C4' energy: -40.081
flat angles P-C4'-P energy: -16.481
tors. eta vs tors. theta energy: -40.529
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: 6, replica: 2
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -488.327843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.327843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.997107 (E_RNA)
where:
Base-Base interactions energy: -347.004
where: short stacking energy: -133.449
Base-Backbone interact. energy: -0.690
local terms energy: -141.302731
where:
bonds (distance) C4'-P energy: -21.780
bonds (distance) P-C4' energy: -29.231
flat angles C4'-P-C4' energy: -29.718
flat angles P-C4'-P energy: -22.371
tors. eta vs tors. theta energy: -38.202
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: 7, replica: 8
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -465.446599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.446599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.155772 (E_RNA)
where:
Base-Base interactions energy: -341.471
where: short stacking energy: -133.984
Base-Backbone interact. energy: -0.364
local terms energy: -124.320947
where:
bonds (distance) C4'-P energy: -22.303
bonds (distance) P-C4' energy: -23.095
flat angles C4'-P-C4' energy: -28.796
flat angles P-C4'-P energy: -12.183
tors. eta vs tors. theta energy: -37.944
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -450.661051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.661051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.914883 (E_RNA)
where:
Base-Base interactions energy: -318.902
where: short stacking energy: -119.359
Base-Backbone interact. energy: -1.211
local terms energy: -130.801402
where:
bonds (distance) C4'-P energy: -21.199
bonds (distance) P-C4' energy: -26.780
flat angles C4'-P-C4' energy: -35.302
flat angles P-C4'-P energy: -17.185
tors. eta vs tors. theta energy: -30.335
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: 5
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -431.142465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.142465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.895799 (E_RNA)
where:
Base-Base interactions energy: -294.243
where: short stacking energy: -101.520
Base-Backbone interact. energy: -0.889
local terms energy: -138.763455
where:
bonds (distance) C4'-P energy: -25.718
bonds (distance) P-C4' energy: -28.135
flat angles C4'-P-C4' energy: -33.691
flat angles P-C4'-P energy: -19.295
tors. eta vs tors. theta energy: -31.924
Dist. restrs. and SS energy: 2.753 (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: 6
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -421.155966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.155966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.973733 (E_RNA)
where:
Base-Base interactions energy: -287.549
where: short stacking energy: -104.557
Base-Backbone interact. energy: -2.199
local terms energy: -132.226093
where:
bonds (distance) C4'-P energy: -30.395
bonds (distance) P-C4' energy: -28.572
flat angles C4'-P-C4' energy: -31.383
flat angles P-C4'-P energy: -15.112
tors. eta vs tors. theta energy: -26.764
Dist. restrs. and SS energy: 0.818 (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: 10
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -555.936651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.936651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.342786 (E_RNA)
where:
Base-Base interactions energy: -380.921
where: short stacking energy: -154.586
Base-Backbone interact. energy: 0.806
local terms energy: -176.228063
where:
bonds (distance) C4'-P energy: -35.924
bonds (distance) P-C4' energy: -37.267
flat angles C4'-P-C4' energy: -33.960
flat angles P-C4'-P energy: -23.181
tors. eta vs tors. theta energy: -45.896
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -529.604453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.604453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.758348 (E_RNA)
where:
Base-Base interactions energy: -372.389
where: short stacking energy: -153.679
Base-Backbone interact. energy: -0.237
local terms energy: -157.131725
where:
bonds (distance) C4'-P energy: -30.067
bonds (distance) P-C4' energy: -29.542
flat angles C4'-P-C4' energy: -33.950
flat angles P-C4'-P energy: -20.615
tors. eta vs tors. theta energy: -42.957
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: 7
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -511.522025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.522025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.232667 (E_RNA)
where:
Base-Base interactions energy: -361.957
where: short stacking energy: -148.750
Base-Backbone interact. energy: 0.358
local terms energy: -150.633201
where:
bonds (distance) C4'-P energy: -28.456
bonds (distance) P-C4' energy: -30.812
flat angles C4'-P-C4' energy: -33.456
flat angles P-C4'-P energy: -23.021
tors. eta vs tors. theta energy: -34.888
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: 4, replica: 3
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -518.015466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.015466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.933506 (E_RNA)
where:
Base-Base interactions energy: -363.769
where: short stacking energy: -137.457
Base-Backbone interact. energy: -2.110
local terms energy: -153.054814
where:
bonds (distance) C4'-P energy: -29.149
bonds (distance) P-C4' energy: -30.401
flat angles C4'-P-C4' energy: -32.252
flat angles P-C4'-P energy: -15.109
tors. eta vs tors. theta energy: -46.144
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: 5, replica: 1
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -496.558596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.558596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.823827 (E_RNA)
where:
Base-Base interactions energy: -349.876
where: short stacking energy: -152.324
Base-Backbone interact. energy: -1.406
local terms energy: -145.541781
where:
bonds (distance) C4'-P energy: -30.859
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -32.528
flat angles P-C4'-P energy: -22.311
tors. eta vs tors. theta energy: -32.393
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -485.083080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.083080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.418700 (E_RNA)
where:
Base-Base interactions energy: -336.192
where: short stacking energy: -134.509
Base-Backbone interact. energy: -1.143
local terms energy: -148.084043
where:
bonds (distance) C4'-P energy: -25.342
bonds (distance) P-C4' energy: -29.013
flat angles C4'-P-C4' energy: -35.548
flat angles P-C4'-P energy: -23.288
tors. eta vs tors. theta energy: -34.893
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: 7, replica: 9
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -454.671918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.671918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.136372 (E_RNA)
where:
Base-Base interactions energy: -314.446
where: short stacking energy: -126.486
Base-Backbone interact. energy: -0.066
local terms energy: -140.624178
where:
bonds (distance) C4'-P energy: -34.548
bonds (distance) P-C4' energy: -28.656
flat angles C4'-P-C4' energy: -33.500
flat angles P-C4'-P energy: -10.530
tors. eta vs tors. theta energy: -33.391
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -464.028153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.028153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.230505 (E_RNA)
where:
Base-Base interactions energy: -317.347
where: short stacking energy: -126.716
Base-Backbone interact. energy: -0.903
local terms energy: -145.980305
where:
bonds (distance) C4'-P energy: -30.916
bonds (distance) P-C4' energy: -32.470
flat angles C4'-P-C4' energy: -33.365
flat angles P-C4'-P energy: -17.038
tors. eta vs tors. theta energy: -32.192
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: 9, replica: 6
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -416.077859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.077859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.519644 (E_RNA)
where:
Base-Base interactions energy: -288.440
where: short stacking energy: -115.004
Base-Backbone interact. energy: -0.273
local terms energy: -127.806404
where:
bonds (distance) C4'-P energy: -22.024
bonds (distance) P-C4' energy: -26.301
flat angles C4'-P-C4' energy: -37.088
flat angles P-C4'-P energy: -15.385
tors. eta vs tors. theta energy: -27.008
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -412.220018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.220018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.388122 (E_RNA)
where:
Base-Base interactions energy: -289.595
where: short stacking energy: -108.482
Base-Backbone interact. energy: -0.050
local terms energy: -123.743679
where:
bonds (distance) C4'-P energy: -27.801
bonds (distance) P-C4' energy: -30.554
flat angles C4'-P-C4' energy: -28.246
flat angles P-C4'-P energy: -7.794
tors. eta vs tors. theta energy: -29.349
Dist. restrs. and SS energy: 1.168 (S_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: 415
Temperature: 0.900000
Total energy: -546.389437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.389437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.684243 (E_RNA)
where:
Base-Base interactions energy: -378.776
where: short stacking energy: -160.703
Base-Backbone interact. energy: 2.065
local terms energy: -169.973616
where:
bonds (distance) C4'-P energy: -34.726
bonds (distance) P-C4' energy: -34.472
flat angles C4'-P-C4' energy: -33.226
flat angles P-C4'-P energy: -28.133
tors. eta vs tors. theta energy: -39.416
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: 4
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -520.722615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.722615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.128807 (E_RNA)
where:
Base-Base interactions energy: -358.159
where: short stacking energy: -143.444
Base-Backbone interact. energy: -1.995
local terms energy: -161.974724
where:
bonds (distance) C4'-P energy: -24.403
bonds (distance) P-C4' energy: -34.629
flat angles C4'-P-C4' energy: -33.708
flat angles P-C4'-P energy: -26.258
tors. eta vs tors. theta energy: -42.977
Dist. restrs. and SS energy: 1.406 (S_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: 415
Temperature: 1.000000
Total energy: -517.542737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.542737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.810726 (E_RNA)
where:
Base-Base interactions energy: -356.193
where: short stacking energy: -130.683
Base-Backbone interact. energy: -1.039
local terms energy: -160.578872
where:
bonds (distance) C4'-P energy: -33.180
bonds (distance) P-C4' energy: -34.986
flat angles C4'-P-C4' energy: -35.190
flat angles P-C4'-P energy: -21.463
tors. eta vs tors. theta energy: -35.760
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: 1
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -504.362350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.362350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.959942 (E_RNA)
where:
Base-Base interactions energy: -345.632
where: short stacking energy: -151.554
Base-Backbone interact. energy: -0.550
local terms energy: -158.777837
where:
bonds (distance) C4'-P energy: -23.353
bonds (distance) P-C4' energy: -32.854
flat angles C4'-P-C4' energy: -36.392
flat angles P-C4'-P energy: -18.660
tors. eta vs tors. theta energy: -47.519
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: 3
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -489.731794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.731794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.970806 (E_RNA)
where:
Base-Base interactions energy: -339.188
where: short stacking energy: -129.021
Base-Backbone interact. energy: -0.777
local terms energy: -151.005545
where:
bonds (distance) C4'-P energy: -34.131
bonds (distance) P-C4' energy: -28.535
flat angles C4'-P-C4' energy: -37.927
flat angles P-C4'-P energy: -13.237
tors. eta vs tors. theta energy: -37.175
Dist. restrs. and SS energy: 1.239 (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: 9
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -479.936576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.936576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.292277 (E_RNA)
where:
Base-Base interactions energy: -336.465
where: short stacking energy: -129.438
Base-Backbone interact. energy: 1.423
local terms energy: -145.250686
where:
bonds (distance) C4'-P energy: -32.493
bonds (distance) P-C4' energy: -33.771
flat angles C4'-P-C4' energy: -31.867
flat angles P-C4'-P energy: -12.645
tors. eta vs tors. theta energy: -34.475
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: 7, replica: 2
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -479.527805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.527805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.174350 (E_RNA)
where:
Base-Base interactions energy: -342.400
where: short stacking energy: -128.263
Base-Backbone interact. energy: -0.462
local terms energy: -137.312122
where:
bonds (distance) C4'-P energy: -25.618
bonds (distance) P-C4' energy: -26.688
flat angles C4'-P-C4' energy: -33.420
flat angles P-C4'-P energy: -16.609
tors. eta vs tors. theta energy: -34.976
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: 8, replica: 6
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -427.829309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.829309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.645089 (E_RNA)
where:
Base-Base interactions energy: -296.362
where: short stacking energy: -119.521
Base-Backbone interact. energy: 1.454
local terms energy: -137.736950
where:
bonds (distance) C4'-P energy: -38.142
bonds (distance) P-C4' energy: -25.798
flat angles C4'-P-C4' energy: -31.004
flat angles P-C4'-P energy: -16.815
tors. eta vs tors. theta energy: -25.978
Dist. restrs. and SS energy: 4.816 (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: 8
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -461.446038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.446038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.484636 (E_RNA)
where:
Base-Base interactions energy: -321.598
where: short stacking energy: -122.835
Base-Backbone interact. energy: -0.957
local terms energy: -139.929986
where:
bonds (distance) C4'-P energy: -34.796
bonds (distance) P-C4' energy: -24.658
flat angles C4'-P-C4' energy: -27.945
flat angles P-C4'-P energy: -20.196
tors. eta vs tors. theta energy: -32.336
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -425.502144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.502144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.291760 (E_RNA)
where:
Base-Base interactions energy: -322.790
where: short stacking energy: -121.601
Base-Backbone interact. energy: -0.743
local terms energy: -102.758758
where:
bonds (distance) C4'-P energy: -9.991
bonds (distance) P-C4' energy: -28.035
flat angles C4'-P-C4' energy: -20.610
flat angles P-C4'-P energy: -13.348
tors. eta vs tors. theta energy: -30.775
Dist. restrs. and SS energy: 0.790 (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: 416
Temperature: 0.900000
Total energy: -555.650931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.650931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.185806 (E_RNA)
where:
Base-Base interactions energy: -378.973
where: short stacking energy: -160.017
Base-Backbone interact. energy: -1.163
local terms energy: -176.049914
where:
bonds (distance) C4'-P energy: -38.040
bonds (distance) P-C4' energy: -34.251
flat angles C4'-P-C4' energy: -35.843
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -45.041
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -526.472206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.472206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.834586 (E_RNA)
where:
Base-Base interactions energy: -366.727
where: short stacking energy: -143.640
Base-Backbone interact. energy: -0.537
local terms energy: -159.570699
where:
bonds (distance) C4'-P energy: -30.674
bonds (distance) P-C4' energy: -33.505
flat angles C4'-P-C4' energy: -36.370
flat angles P-C4'-P energy: -21.163
tors. eta vs tors. theta energy: -37.859
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: 3, replica: 1
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -522.339962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.339962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.961904 (E_RNA)
where:
Base-Base interactions energy: -359.108
where: short stacking energy: -153.299
Base-Backbone interact. energy: -0.557
local terms energy: -163.297117
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -34.265
flat angles C4'-P-C4' energy: -38.387
flat angles P-C4'-P energy: -23.197
tors. eta vs tors. theta energy: -41.976
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: 4, replica: 7
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -524.412904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.412904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.991390 (E_RNA)
where:
Base-Base interactions energy: -382.860
where: short stacking energy: -149.859
Base-Backbone interact. energy: -0.150
local terms energy: -141.980997
where:
bonds (distance) C4'-P energy: -30.004
bonds (distance) P-C4' energy: -26.068
flat angles C4'-P-C4' energy: -31.936
flat angles P-C4'-P energy: -18.548
tors. eta vs tors. theta energy: -35.423
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: 5, replica: 3
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -483.239963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.239963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.973557 (E_RNA)
where:
Base-Base interactions energy: -341.079
where: short stacking energy: -131.838
Base-Backbone interact. energy: -0.638
local terms energy: -142.256545
where:
bonds (distance) C4'-P energy: -27.804
bonds (distance) P-C4' energy: -27.313
flat angles C4'-P-C4' energy: -35.803
flat angles P-C4'-P energy: -14.464
tors. eta vs tors. theta energy: -36.873
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: 6, replica: 9
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -466.838109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.838109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.284334 (E_RNA)
where:
Base-Base interactions energy: -323.731
where: short stacking energy: -123.870
Base-Backbone interact. energy: 1.209
local terms energy: -144.762323
where:
bonds (distance) C4'-P energy: -29.969
bonds (distance) P-C4' energy: -31.913
flat angles C4'-P-C4' energy: -30.958
flat angles P-C4'-P energy: -16.388
tors. eta vs tors. theta energy: -35.534
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: 2
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -472.431964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.431964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.025239 (E_RNA)
where:
Base-Base interactions energy: -333.477
where: short stacking energy: -121.570
Base-Backbone interact. energy: -0.387
local terms energy: -139.161365
where:
bonds (distance) C4'-P energy: -26.902
bonds (distance) P-C4' energy: -31.389
flat angles C4'-P-C4' energy: -29.380
flat angles P-C4'-P energy: -13.603
tors. eta vs tors. theta energy: -37.887
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: 6
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -440.604487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.604487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.846779 (E_RNA)
where:
Base-Base interactions energy: -303.349
where: short stacking energy: -114.305
Base-Backbone interact. energy: -0.534
local terms energy: -138.963490
where:
bonds (distance) C4'-P energy: -28.217
bonds (distance) P-C4' energy: -29.677
flat angles C4'-P-C4' energy: -29.515
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -29.185
Dist. restrs. and SS energy: 2.242 (S_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: 416
Temperature: 1.300000
Total energy: -452.918555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.918555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.674348 (E_RNA)
where:
Base-Base interactions energy: -331.602
where: short stacking energy: -131.183
Base-Backbone interact. energy: 0.383
local terms energy: -122.455698
where:
bonds (distance) C4'-P energy: -14.034
bonds (distance) P-C4' energy: -25.894
flat angles C4'-P-C4' energy: -27.231
flat angles P-C4'-P energy: -19.341
tors. eta vs tors. theta energy: -35.955
Dist. restrs. and SS energy: 0.756 (S_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: 416
Temperature: 1.350000
Total energy: -403.329766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.329766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.232180 (E_RNA)
where:
Base-Base interactions energy: -282.538
where: short stacking energy: -99.485
Base-Backbone interact. energy: -0.546
local terms energy: -121.148213
where:
bonds (distance) C4'-P energy: -25.303
bonds (distance) P-C4' energy: -26.661
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -21.368
tors. eta vs tors. theta energy: -18.775
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -534.616262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.616262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.016099 (E_RNA)
where:
Base-Base interactions energy: -370.478
where: short stacking energy: -151.835
Base-Backbone interact. energy: -0.301
local terms energy: -164.236617
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -34.624
flat angles C4'-P-C4' energy: -37.928
flat angles P-C4'-P energy: -25.759
tors. eta vs tors. theta energy: -38.945
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -543.423953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.423953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.711442 (E_RNA)
where:
Base-Base interactions energy: -371.392
where: short stacking energy: -154.856
Base-Backbone interact. energy: -0.329
local terms energy: -171.990213
where:
bonds (distance) C4'-P energy: -28.683
bonds (distance) P-C4' energy: -34.166
flat angles C4'-P-C4' energy: -37.751
flat angles P-C4'-P energy: -27.203
tors. eta vs tors. theta energy: -44.187
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: 417
Temperature: 1.000000
Total energy: -514.476245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.476245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.650130 (E_RNA)
where:
Base-Base interactions energy: -359.454
where: short stacking energy: -142.165
Base-Backbone interact. energy: -0.480
local terms energy: -154.716688
where:
bonds (distance) C4'-P energy: -30.554
bonds (distance) P-C4' energy: -29.450
flat angles C4'-P-C4' energy: -39.290
flat angles P-C4'-P energy: -15.486
tors. eta vs tors. theta energy: -39.938
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: 7
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -511.696712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.696712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.403843 (E_RNA)
where:
Base-Base interactions energy: -351.836
where: short stacking energy: -146.929
Base-Backbone interact. energy: 2.140
local terms energy: -162.708423
where:
bonds (distance) C4'-P energy: -33.844
bonds (distance) P-C4' energy: -31.891
flat angles C4'-P-C4' energy: -35.186
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -39.994
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: 5, replica: 3
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -495.348163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.348163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.792680 (E_RNA)
where:
Base-Base interactions energy: -343.335
where: short stacking energy: -131.398
Base-Backbone interact. energy: -1.265
local terms energy: -151.192524
where:
bonds (distance) C4'-P energy: -35.503
bonds (distance) P-C4' energy: -34.659
flat angles C4'-P-C4' energy: -25.347
flat angles P-C4'-P energy: -17.864
tors. eta vs tors. theta energy: -37.820
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: 2
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -493.069006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.069006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.640210 (E_RNA)
where:
Base-Base interactions energy: -349.382
where: short stacking energy: -145.317
Base-Backbone interact. energy: -2.120
local terms energy: -143.137522
where:
bonds (distance) C4'-P energy: -28.722
bonds (distance) P-C4' energy: -23.776
flat angles C4'-P-C4' energy: -25.672
flat angles P-C4'-P energy: -25.229
tors. eta vs tors. theta energy: -39.739
Dist. restrs. and SS energy: 1.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -474.941497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.941497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.531005 (E_RNA)
where:
Base-Base interactions energy: -337.196
where: short stacking energy: -138.504
Base-Backbone interact. energy: -0.595
local terms energy: -137.740117
where:
bonds (distance) C4'-P energy: -22.362
bonds (distance) P-C4' energy: -33.961
flat angles C4'-P-C4' energy: -27.667
flat angles P-C4'-P energy: -15.761
tors. eta vs tors. theta energy: -37.990
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -456.493571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.493571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.741376 (E_RNA)
where:
Base-Base interactions energy: -305.498
where: short stacking energy: -107.224
Base-Backbone interact. energy: -0.531
local terms energy: -150.712421
where:
bonds (distance) C4'-P energy: -29.994
bonds (distance) P-C4' energy: -32.517
flat angles C4'-P-C4' energy: -33.541
flat angles P-C4'-P energy: -21.306
tors. eta vs tors. theta energy: -33.355
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: 6
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -432.833757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.833757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.888048 (E_RNA)
where:
Base-Base interactions energy: -293.090
where: short stacking energy: -104.048
Base-Backbone interact. energy: 0.509
local terms energy: -141.306346
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -28.722
flat angles C4'-P-C4' energy: -34.677
flat angles P-C4'-P energy: -23.865
tors. eta vs tors. theta energy: -29.090
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: 10, replica: 5
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -425.362382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.362382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.720724 (E_RNA)
where:
Base-Base interactions energy: -294.488
where: short stacking energy: -106.139
Base-Backbone interact. energy: -0.924
local terms energy: -130.308982
where:
bonds (distance) C4'-P energy: -29.079
bonds (distance) P-C4' energy: -25.037
flat angles C4'-P-C4' energy: -24.479
flat angles P-C4'-P energy: -21.513
tors. eta vs tors. theta energy: -30.200
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: 1, replica: 10
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -546.379958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.379958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.560209 (E_RNA)
where:
Base-Base interactions energy: -378.228
where: short stacking energy: -166.350
Base-Backbone interact. energy: -0.329
local terms energy: -168.003223
where:
bonds (distance) C4'-P energy: -34.791
bonds (distance) P-C4' energy: -30.227
flat angles C4'-P-C4' energy: -37.442
flat angles P-C4'-P energy: -22.049
tors. eta vs tors. theta energy: -43.494
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: 1
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -529.284849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.284849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.541620 (E_RNA)
where:
Base-Base interactions energy: -365.111
where: short stacking energy: -138.566
Base-Backbone interact. energy: -0.559
local terms energy: -163.871761
where:
bonds (distance) C4'-P energy: -31.698
bonds (distance) P-C4' energy: -34.751
flat angles C4'-P-C4' energy: -33.143
flat angles P-C4'-P energy: -22.232
tors. eta vs tors. theta energy: -42.047
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -516.913305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.913305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.182466 (E_RNA)
where:
Base-Base interactions energy: -358.651
where: short stacking energy: -136.594
Base-Backbone interact. energy: -0.762
local terms energy: -157.769166
where:
bonds (distance) C4'-P energy: -31.256
bonds (distance) P-C4' energy: -31.881
flat angles C4'-P-C4' energy: -34.971
flat angles P-C4'-P energy: -22.386
tors. eta vs tors. theta energy: -37.275
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -505.360415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.360415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.978086 (E_RNA)
where:
Base-Base interactions energy: -348.507
where: short stacking energy: -136.295
Base-Backbone interact. energy: 0.685
local terms energy: -158.155782
where:
bonds (distance) C4'-P energy: -36.173
bonds (distance) P-C4' energy: -28.184
flat angles C4'-P-C4' energy: -27.856
flat angles P-C4'-P energy: -29.706
tors. eta vs tors. theta energy: -36.236
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -489.167274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.167274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.586347 (E_RNA)
where:
Base-Base interactions energy: -339.829
where: short stacking energy: -135.087
Base-Backbone interact. energy: -0.951
local terms energy: -148.806485
where:
bonds (distance) C4'-P energy: -37.189
bonds (distance) P-C4' energy: -26.132
flat angles C4'-P-C4' energy: -30.782
flat angles P-C4'-P energy: -18.309
tors. eta vs tors. theta energy: -36.394
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -496.043515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.043515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.639897 (E_RNA)
where:
Base-Base interactions energy: -342.316
where: short stacking energy: -125.746
Base-Backbone interact. energy: 0.527
local terms energy: -154.851204
where:
bonds (distance) C4'-P energy: -33.000
bonds (distance) P-C4' energy: -34.567
flat angles C4'-P-C4' energy: -28.509
flat angles P-C4'-P energy: -26.677
tors. eta vs tors. theta energy: -32.098
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: 8
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -461.947722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.947722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.897887 (E_RNA)
where:
Base-Base interactions energy: -321.979
where: short stacking energy: -124.038
Base-Backbone interact. energy: 1.560
local terms energy: -142.478787
where:
bonds (distance) C4'-P energy: -32.538
bonds (distance) P-C4' energy: -31.669
flat angles C4'-P-C4' energy: -34.485
flat angles P-C4'-P energy: -17.765
tors. eta vs tors. theta energy: -26.022
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: 8, replica: 9
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -442.706612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.706612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.626492 (E_RNA)
where:
Base-Base interactions energy: -298.708
where: short stacking energy: -122.218
Base-Backbone interact. energy: -0.988
local terms energy: -143.931076
where:
bonds (distance) C4'-P energy: -22.102
bonds (distance) P-C4' energy: -36.937
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -18.258
tors. eta vs tors. theta energy: -35.317
Dist. restrs. and SS energy: 0.920 (S_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: 418
Temperature: 1.300000
Total energy: -416.883024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.883024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.735217 (E_RNA)
where:
Base-Base interactions energy: -300.446
where: short stacking energy: -109.416
Base-Backbone interact. energy: -1.022
local terms energy: -116.267555
where:
bonds (distance) C4'-P energy: -28.427
bonds (distance) P-C4' energy: -26.678
flat angles C4'-P-C4' energy: -24.789
flat angles P-C4'-P energy: -10.440
tors. eta vs tors. theta energy: -25.933
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -417.276759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.276759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.427912 (E_RNA)
where:
Base-Base interactions energy: -294.966
where: short stacking energy: -117.759
Base-Backbone interact. energy: 1.037
local terms energy: -123.498724
where:
bonds (distance) C4'-P energy: -24.729
bonds (distance) P-C4' energy: -18.269
flat angles C4'-P-C4' energy: -36.726
flat angles P-C4'-P energy: -11.035
tors. eta vs tors. theta energy: -32.739
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -548.913034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.913034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.212288 (E_RNA)
where:
Base-Base interactions energy: -376.564
where: short stacking energy: -158.918
Base-Backbone interact. energy: -0.912
local terms energy: -171.736396
where:
bonds (distance) C4'-P energy: -34.605
bonds (distance) P-C4' energy: -34.655
flat angles C4'-P-C4' energy: -36.276
flat angles P-C4'-P energy: -21.724
tors. eta vs tors. theta energy: -44.477
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: 419
Temperature: 0.950000
Total energy: -533.235899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.235899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.694008 (E_RNA)
where:
Base-Base interactions energy: -363.402
where: short stacking energy: -143.149
Base-Backbone interact. energy: 1.664
local terms energy: -171.955575
where:
bonds (distance) C4'-P energy: -32.275
bonds (distance) P-C4' energy: -33.821
flat angles C4'-P-C4' energy: -40.023
flat angles P-C4'-P energy: -26.643
tors. eta vs tors. theta energy: -39.194
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: 3, replica: 1
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -516.238475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.238475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.769583 (E_RNA)
where:
Base-Base interactions energy: -355.980
where: short stacking energy: -148.354
Base-Backbone interact. energy: -0.291
local terms energy: -160.498429
where:
bonds (distance) C4'-P energy: -32.846
bonds (distance) P-C4' energy: -30.907
flat angles C4'-P-C4' energy: -33.420
flat angles P-C4'-P energy: -19.875
tors. eta vs tors. theta energy: -43.450
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: 4, replica: 3
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -507.444881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.444881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.763227 (E_RNA)
where:
Base-Base interactions energy: -360.064
where: short stacking energy: -136.970
Base-Backbone interact. energy: -1.348
local terms energy: -146.351929
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -32.208
flat angles C4'-P-C4' energy: -30.521
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -34.047
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: 4
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -500.531807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.531807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.878884 (E_RNA)
where:
Base-Base interactions energy: -358.602
where: short stacking energy: -146.094
Base-Backbone interact. energy: -0.688
local terms energy: -141.588672
where:
bonds (distance) C4'-P energy: -21.246
bonds (distance) P-C4' energy: -31.318
flat angles C4'-P-C4' energy: -31.108
flat angles P-C4'-P energy: -16.110
tors. eta vs tors. theta energy: -41.807
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: 6, replica: 2
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -486.956294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.956294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.618596 (E_RNA)
where:
Base-Base interactions energy: -349.606
where: short stacking energy: -132.989
Base-Backbone interact. energy: -1.609
local terms energy: -136.403682
where:
bonds (distance) C4'-P energy: -26.776
bonds (distance) P-C4' energy: -24.639
flat angles C4'-P-C4' energy: -33.042
flat angles P-C4'-P energy: -17.222
tors. eta vs tors. theta energy: -34.724
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: 7, replica: 8
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -476.606172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.606172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.242829 (E_RNA)
where:
Base-Base interactions energy: -338.392
where: short stacking energy: -140.026
Base-Backbone interact. energy: -0.452
local terms energy: -138.398711
where:
bonds (distance) C4'-P energy: -19.121
bonds (distance) P-C4' energy: -31.415
flat angles C4'-P-C4' energy: -33.355
flat angles P-C4'-P energy: -14.725
tors. eta vs tors. theta energy: -39.783
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: 5
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -432.988750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.988750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.436128 (E_RNA)
where:
Base-Base interactions energy: -304.450
where: short stacking energy: -112.270
Base-Backbone interact. energy: -0.191
local terms energy: -131.795195
where:
bonds (distance) C4'-P energy: -29.048
bonds (distance) P-C4' energy: -32.712
flat angles C4'-P-C4' energy: -33.432
flat angles P-C4'-P energy: -14.023
tors. eta vs tors. theta energy: -22.580
Dist. restrs. and SS energy: 3.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -432.526155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.526155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.421479 (E_RNA)
where:
Base-Base interactions energy: -304.769
where: short stacking energy: -122.034
Base-Backbone interact. energy: -0.008
local terms energy: -128.644461
where:
bonds (distance) C4'-P energy: -27.652
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -29.653
flat angles P-C4'-P energy: -18.156
tors. eta vs tors. theta energy: -26.889
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -398.093552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.093552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.625160 (E_RNA)
where:
Base-Base interactions energy: -278.768
where: short stacking energy: -113.150
Base-Backbone interact. energy: -0.937
local terms energy: -119.920584
where:
bonds (distance) C4'-P energy: -28.278
bonds (distance) P-C4' energy: -28.361
flat angles C4'-P-C4' energy: -28.837
flat angles P-C4'-P energy: -13.197
tors. eta vs tors. theta energy: -21.247
Dist. restrs. and SS energy: 1.532 (S_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: 420
Temperature: 0.900000
Total energy: -546.743638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.743638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.305722 (E_RNA)
where:
Base-Base interactions energy: -373.102
where: short stacking energy: -152.885
Base-Backbone interact. energy: 0.394
local terms energy: -174.598104
where:
bonds (distance) C4'-P energy: -37.209
bonds (distance) P-C4' energy: -32.043
flat angles C4'-P-C4' energy: -37.462
flat angles P-C4'-P energy: -21.734
tors. eta vs tors. theta energy: -46.150
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: 2, replica: 7
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -540.319060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.319060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.511727 (E_RNA)
where:
Base-Base interactions energy: -378.998
where: short stacking energy: -152.941
Base-Backbone interact. energy: -0.845
local terms energy: -160.669267
where:
bonds (distance) C4'-P energy: -34.076
bonds (distance) P-C4' energy: -38.586
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -16.958
tors. eta vs tors. theta energy: -40.767
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -512.125316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.125316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.715636 (E_RNA)
where:
Base-Base interactions energy: -350.562
where: short stacking energy: -147.014
Base-Backbone interact. energy: -0.670
local terms energy: -161.483360
where:
bonds (distance) C4'-P energy: -30.037
bonds (distance) P-C4' energy: -31.497
flat angles C4'-P-C4' energy: -39.640
flat angles P-C4'-P energy: -18.094
tors. eta vs tors. theta energy: -42.216
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -522.859347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.859347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.186760 (E_RNA)
where:
Base-Base interactions energy: -361.736
where: short stacking energy: -144.845
Base-Backbone interact. energy: -0.473
local terms energy: -160.978498
where:
bonds (distance) C4'-P energy: -34.226
bonds (distance) P-C4' energy: -32.604
flat angles C4'-P-C4' energy: -30.960
flat angles P-C4'-P energy: -23.377
tors. eta vs tors. theta energy: -39.812
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: 5, replica: 2
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -487.433922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.433922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.865268 (E_RNA)
where:
Base-Base interactions energy: -358.324
where: short stacking energy: -141.390
Base-Backbone interact. energy: -1.245
local terms energy: -129.296537
where:
bonds (distance) C4'-P energy: -26.825
bonds (distance) P-C4' energy: -24.122
flat angles C4'-P-C4' energy: -34.526
flat angles P-C4'-P energy: -13.069
tors. eta vs tors. theta energy: -30.754
Dist. restrs. and SS energy: 1.431 (S_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: 420
Temperature: 1.150000
Total energy: -482.485900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.485900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.167794 (E_RNA)
where:
Base-Base interactions energy: -344.807
where: short stacking energy: -133.528
Base-Backbone interact. energy: -0.064
local terms energy: -138.296196
where:
bonds (distance) C4'-P energy: -23.727
bonds (distance) P-C4' energy: -30.253
flat angles C4'-P-C4' energy: -30.538
flat angles P-C4'-P energy: -18.648
tors. eta vs tors. theta energy: -35.130
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -484.277852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.277852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.046881 (E_RNA)
where:
Base-Base interactions energy: -332.927
where: short stacking energy: -124.013
Base-Backbone interact. energy: -0.927
local terms energy: -151.193382
where:
bonds (distance) C4'-P energy: -28.623
bonds (distance) P-C4' energy: -31.230
flat angles C4'-P-C4' energy: -37.601
flat angles P-C4'-P energy: -18.563
tors. eta vs tors. theta energy: -35.176
Dist. restrs. and SS energy: 0.769 (S_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: 420
Temperature: 1.250000
Total energy: -426.723134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.723134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.159256 (E_RNA)
where:
Base-Base interactions energy: -298.619
where: short stacking energy: -102.537
Base-Backbone interact. energy: -0.930
local terms energy: -134.610323
where:
bonds (distance) C4'-P energy: -28.526
bonds (distance) P-C4' energy: -32.548
flat angles C4'-P-C4' energy: -28.230
flat angles P-C4'-P energy: -20.305
tors. eta vs tors. theta energy: -25.001
Dist. restrs. and SS energy: 7.436 (S_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: -426.411065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.411065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.078351 (E_RNA)
where:
Base-Base interactions energy: -299.239
where: short stacking energy: -109.732
Base-Backbone interact. energy: 0.544
local terms energy: -129.382688
where:
bonds (distance) C4'-P energy: -30.749
bonds (distance) P-C4' energy: -33.598
flat angles C4'-P-C4' energy: -25.112
flat angles P-C4'-P energy: -13.006
tors. eta vs tors. theta energy: -26.918
Dist. restrs. and SS energy: 1.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -407.122006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.122006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.556407 (E_RNA)
where:
Base-Base interactions energy: -285.789
where: short stacking energy: -109.379
Base-Backbone interact. energy: -0.326
local terms energy: -121.441448
where:
bonds (distance) C4'-P energy: -21.520
bonds (distance) P-C4' energy: -29.370
flat angles C4'-P-C4' energy: -28.978
flat angles P-C4'-P energy: -21.052
tors. eta vs tors. theta energy: -20.521
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -543.167133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.167133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.290403 (E_RNA)
where:
Base-Base interactions energy: -373.118
where: short stacking energy: -145.909
Base-Backbone interact. energy: 0.748
local terms energy: -170.920438
where:
bonds (distance) C4'-P energy: -33.071
bonds (distance) P-C4' energy: -34.335
flat angles C4'-P-C4' energy: -38.839
flat angles P-C4'-P energy: -23.420
tors. eta vs tors. theta energy: -41.255
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: 7
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -528.002577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.002577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.174401 (E_RNA)
where:
Base-Base interactions energy: -361.123
where: short stacking energy: -159.007
Base-Backbone interact. energy: -0.109
local terms energy: -166.941960
where:
bonds (distance) C4'-P energy: -31.653
bonds (distance) P-C4' energy: -33.220
flat angles C4'-P-C4' energy: -36.057
flat angles P-C4'-P energy: -24.517
tors. eta vs tors. theta energy: -41.495
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: 3
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -538.095891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.095891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.287972 (E_RNA)
where:
Base-Base interactions energy: -364.869
where: short stacking energy: -153.278
Base-Backbone interact. energy: -0.551
local terms energy: -172.868138
where:
bonds (distance) C4'-P energy: -35.603
bonds (distance) P-C4' energy: -39.223
flat angles C4'-P-C4' energy: -33.628
flat angles P-C4'-P energy: -19.121
tors. eta vs tors. theta energy: -45.293
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -518.893559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.893559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.360249 (E_RNA)
where:
Base-Base interactions energy: -360.295
where: short stacking energy: -137.968
Base-Backbone interact. energy: -0.517
local terms energy: -158.548167
where:
bonds (distance) C4'-P energy: -32.968
bonds (distance) P-C4' energy: -29.799
flat angles C4'-P-C4' energy: -34.837
flat angles P-C4'-P energy: -21.800
tors. eta vs tors. theta energy: -39.144
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: 5, replica: 2
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -495.847101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.847101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.342829 (E_RNA)
where:
Base-Base interactions energy: -332.704
where: short stacking energy: -135.470
Base-Backbone interact. energy: -2.213
local terms energy: -161.425400
where:
bonds (distance) C4'-P energy: -32.204
bonds (distance) P-C4' energy: -29.541
flat angles C4'-P-C4' energy: -37.097
flat angles P-C4'-P energy: -24.818
tors. eta vs tors. theta energy: -37.765
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: 6, replica: 8
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -474.214774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.214774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.237587 (E_RNA)
where:
Base-Base interactions energy: -333.740
where: short stacking energy: -132.140
Base-Backbone interact. energy: -0.046
local terms energy: -141.452002
where:
bonds (distance) C4'-P energy: -26.673
bonds (distance) P-C4' energy: -29.245
flat angles C4'-P-C4' energy: -35.639
flat angles P-C4'-P energy: -12.784
tors. eta vs tors. theta energy: -37.111
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -480.602413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.602413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.280914 (E_RNA)
where:
Base-Base interactions energy: -339.903
where: short stacking energy: -134.805
Base-Backbone interact. energy: 0.041
local terms energy: -141.418712
where:
bonds (distance) C4'-P energy: -34.605
bonds (distance) P-C4' energy: -27.118
flat angles C4'-P-C4' energy: -25.907
flat angles P-C4'-P energy: -18.803
tors. eta vs tors. theta energy: -34.985
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -453.867706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.867706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.976940 (E_RNA)
where:
Base-Base interactions energy: -327.444
where: short stacking energy: -132.080
Base-Backbone interact. energy: 0.472
local terms energy: -127.004779
where:
bonds (distance) C4'-P energy: -22.553
bonds (distance) P-C4' energy: -24.407
flat angles C4'-P-C4' energy: -27.544
flat angles P-C4'-P energy: -17.968
tors. eta vs tors. theta energy: -34.533
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: 421
Temperature: 1.300000
Total energy: -431.956259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.956259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.738446 (E_RNA)
where:
Base-Base interactions energy: -288.620
where: short stacking energy: -112.957
Base-Backbone interact. energy: -0.455
local terms energy: -143.663473
where:
bonds (distance) C4'-P energy: -31.884
bonds (distance) P-C4' energy: -24.140
flat angles C4'-P-C4' energy: -35.751
flat angles P-C4'-P energy: -19.533
tors. eta vs tors. theta energy: -32.355
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -416.592207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.592207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.071613 (E_RNA)
where:
Base-Base interactions energy: -285.987
where: short stacking energy: -99.232
Base-Backbone interact. energy: -1.200
local terms energy: -129.884317
where:
bonds (distance) C4'-P energy: -27.729
bonds (distance) P-C4' energy: -27.690
flat angles C4'-P-C4' energy: -30.315
flat angles P-C4'-P energy: -15.787
tors. eta vs tors. theta energy: -28.364
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: 1, replica: 10
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -536.959318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.959318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.192137 (E_RNA)
where:
Base-Base interactions energy: -366.934
where: short stacking energy: -152.453
Base-Backbone interact. energy: -0.835
local terms energy: -169.423122
where:
bonds (distance) C4'-P energy: -31.604
bonds (distance) P-C4' energy: -31.880
flat angles C4'-P-C4' energy: -34.042
flat angles P-C4'-P energy: -28.299
tors. eta vs tors. theta energy: -43.599
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -521.219716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.219716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.474101 (E_RNA)
where:
Base-Base interactions energy: -364.237
where: short stacking energy: -150.787
Base-Backbone interact. energy: -0.537
local terms energy: -157.700289
where:
bonds (distance) C4'-P energy: -32.558
bonds (distance) P-C4' energy: -28.003
flat angles C4'-P-C4' energy: -35.410
flat angles P-C4'-P energy: -21.069
tors. eta vs tors. theta energy: -40.660
Dist. restrs. and SS energy: 1.254 (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: 1
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -522.591465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.591465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.882865 (E_RNA)
where:
Base-Base interactions energy: -358.107
where: short stacking energy: -150.316
Base-Backbone interact. energy: 0.836
local terms energy: -165.612297
where:
bonds (distance) C4'-P energy: -33.027
bonds (distance) P-C4' energy: -33.019
flat angles C4'-P-C4' energy: -38.875
flat angles P-C4'-P energy: -19.779
tors. eta vs tors. theta energy: -40.913
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -501.323702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.323702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.707858 (E_RNA)
where:
Base-Base interactions energy: -354.620
where: short stacking energy: -142.887
Base-Backbone interact. energy: -0.703
local terms energy: -146.385496
where:
bonds (distance) C4'-P energy: -29.769
bonds (distance) P-C4' energy: -27.007
flat angles C4'-P-C4' energy: -35.202
flat angles P-C4'-P energy: -18.321
tors. eta vs tors. theta energy: -36.087
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: 422
Temperature: 1.100000
Total energy: -492.632865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.632865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.771832 (E_RNA)
where:
Base-Base interactions energy: -334.929
where: short stacking energy: -140.180
Base-Backbone interact. energy: -0.965
local terms energy: -156.878755
where:
bonds (distance) C4'-P energy: -23.275
bonds (distance) P-C4' energy: -34.306
flat angles C4'-P-C4' energy: -38.313
flat angles P-C4'-P energy: -25.448
tors. eta vs tors. theta energy: -35.537
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: 8
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -476.748171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.748171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.342857 (E_RNA)
where:
Base-Base interactions energy: -342.090
where: short stacking energy: -124.435
Base-Backbone interact. energy: -2.107
local terms energy: -134.146712
where:
bonds (distance) C4'-P energy: -25.690
bonds (distance) P-C4' energy: -26.942
flat angles C4'-P-C4' energy: -28.109
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -31.755
Dist. restrs. and SS energy: 1.595 (S_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: 422
Temperature: 1.200000
Total energy: -478.561524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.561524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.733916 (E_RNA)
where:
Base-Base interactions energy: -341.661
where: short stacking energy: -138.695
Base-Backbone interact. energy: 7.042
local terms energy: -144.115673
where:
bonds (distance) C4'-P energy: -28.246
bonds (distance) P-C4' energy: -28.460
flat angles C4'-P-C4' energy: -29.151
flat angles P-C4'-P energy: -18.087
tors. eta vs tors. theta energy: -40.173
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: 4
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -466.052762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.052762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.507069 (E_RNA)
where:
Base-Base interactions energy: -317.770
where: short stacking energy: -120.559
Base-Backbone interact. energy: -0.735
local terms energy: -148.001915
where:
bonds (distance) C4'-P energy: -27.388
bonds (distance) P-C4' energy: -32.818
flat angles C4'-P-C4' energy: -34.796
flat angles P-C4'-P energy: -19.030
tors. eta vs tors. theta energy: -33.970
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: 9, replica: 6
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -423.238645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.238645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.912055 (E_RNA)
where:
Base-Base interactions energy: -290.532
where: short stacking energy: -110.978
Base-Backbone interact. energy: -0.161
local terms energy: -137.218347
where:
bonds (distance) C4'-P energy: -27.274
bonds (distance) P-C4' energy: -34.856
flat angles C4'-P-C4' energy: -24.346
flat angles P-C4'-P energy: -20.284
tors. eta vs tors. theta energy: -30.457
Dist. restrs. and SS energy: 4.673 (S_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: 422
Temperature: 1.350000
Total energy: -431.540592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.540592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.896070 (E_RNA)
where:
Base-Base interactions energy: -306.096
where: short stacking energy: -117.521
Base-Backbone interact. energy: -0.658
local terms energy: -125.142819
where:
bonds (distance) C4'-P energy: -28.071
bonds (distance) P-C4' energy: -30.574
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -11.339
tors. eta vs tors. theta energy: -22.908
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: 1, replica: 10
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -542.143118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.143118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.492151 (E_RNA)
where:
Base-Base interactions energy: -365.179
where: short stacking energy: -156.442
Base-Backbone interact. energy: -0.529
local terms energy: -176.784065
where:
bonds (distance) C4'-P energy: -32.733
bonds (distance) P-C4' energy: -36.963
flat angles C4'-P-C4' energy: -39.407
flat angles P-C4'-P energy: -21.944
tors. eta vs tors. theta energy: -45.736
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: 1
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -553.143767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.143767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.700246 (E_RNA)
where:
Base-Base interactions energy: -383.357
where: short stacking energy: -156.129
Base-Backbone interact. energy: 0.211
local terms energy: -170.554239
where:
bonds (distance) C4'-P energy: -31.637
bonds (distance) P-C4' energy: -36.872
flat angles C4'-P-C4' energy: -32.461
flat angles P-C4'-P energy: -25.349
tors. eta vs tors. theta energy: -44.235
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: 3, replica: 7
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -507.680879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.680879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.030382 (E_RNA)
where:
Base-Base interactions energy: -352.047
where: short stacking energy: -141.904
Base-Backbone interact. energy: -0.527
local terms energy: -155.455714
where:
bonds (distance) C4'-P energy: -26.455
bonds (distance) P-C4' energy: -37.239
flat angles C4'-P-C4' energy: -37.457
flat angles P-C4'-P energy: -16.718
tors. eta vs tors. theta energy: -37.588
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -512.911875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.911875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.344602 (E_RNA)
where:
Base-Base interactions energy: -352.810
where: short stacking energy: -142.236
Base-Backbone interact. energy: -0.261
local terms energy: -160.273778
where:
bonds (distance) C4'-P energy: -31.853
bonds (distance) P-C4' energy: -29.440
flat angles C4'-P-C4' energy: -34.451
flat angles P-C4'-P energy: -21.359
tors. eta vs tors. theta energy: -43.172
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: 5, replica: 3
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -494.872177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.872177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.994878 (E_RNA)
where:
Base-Base interactions energy: -335.785
where: short stacking energy: -136.117
Base-Backbone interact. energy: -1.543
local terms energy: -157.666672
where:
bonds (distance) C4'-P energy: -28.643
bonds (distance) P-C4' energy: -34.626
flat angles C4'-P-C4' energy: -31.641
flat angles P-C4'-P energy: -25.536
tors. eta vs tors. theta energy: -37.220
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -487.513276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.513276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.154697 (E_RNA)
where:
Base-Base interactions energy: -333.705
where: short stacking energy: -124.960
Base-Backbone interact. energy: -0.171
local terms energy: -154.278380
where:
bonds (distance) C4'-P energy: -30.180
bonds (distance) P-C4' energy: -28.477
flat angles C4'-P-C4' energy: -34.045
flat angles P-C4'-P energy: -24.627
tors. eta vs tors. theta energy: -36.949
Dist. restrs. and SS energy: 0.641 (S_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: 423
Temperature: 1.200000
Total energy: -460.965871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.965871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.309330 (E_RNA)
where:
Base-Base interactions energy: -324.102
where: short stacking energy: -118.536
Base-Backbone interact. energy: -0.686
local terms energy: -136.521658
where:
bonds (distance) C4'-P energy: -28.343
bonds (distance) P-C4' energy: -26.977
flat angles C4'-P-C4' energy: -28.760
flat angles P-C4'-P energy: -21.705
tors. eta vs tors. theta energy: -30.737
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: 4
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -456.920979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.920979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.975052 (E_RNA)
where:
Base-Base interactions energy: -331.938
where: short stacking energy: -130.066
Base-Backbone interact. energy: -0.975
local terms energy: -124.061849
where:
bonds (distance) C4'-P energy: -25.898
bonds (distance) P-C4' energy: -22.707
flat angles C4'-P-C4' energy: -34.800
flat angles P-C4'-P energy: -9.840
tors. eta vs tors. theta energy: -30.818
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: 6
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -417.954387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.954387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.048243 (E_RNA)
where:
Base-Base interactions energy: -285.777
where: short stacking energy: -108.792
Base-Backbone interact. energy: -0.786
local terms energy: -134.485939
where:
bonds (distance) C4'-P energy: -22.079
bonds (distance) P-C4' energy: -31.331
flat angles C4'-P-C4' energy: -30.735
flat angles P-C4'-P energy: -25.981
tors. eta vs tors. theta energy: -24.359
Dist. restrs. and SS energy: 3.094 (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: 423
Temperature: 1.350000
Total energy: -430.371883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.371883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.076686 (E_RNA)
where:
Base-Base interactions energy: -302.972
where: short stacking energy: -105.549
Base-Backbone interact. energy: -1.292
local terms energy: -126.813408
where:
bonds (distance) C4'-P energy: -26.676
bonds (distance) P-C4' energy: -29.518
flat angles C4'-P-C4' energy: -28.850
flat angles P-C4'-P energy: -13.196
tors. eta vs tors. theta energy: -28.573
Dist. restrs. and SS energy: 0.705 (S_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: 424
Temperature: 0.900000
Total energy: -545.537629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.537629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.946973 (E_RNA)
where:
Base-Base interactions energy: -382.999
where: short stacking energy: -152.111
Base-Backbone interact. energy: -0.354
local terms energy: -162.593350
where:
bonds (distance) C4'-P energy: -29.038
bonds (distance) P-C4' energy: -32.373
flat angles C4'-P-C4' energy: -34.120
flat angles P-C4'-P energy: -24.968
tors. eta vs tors. theta energy: -42.095
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -534.003689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.003689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.262351 (E_RNA)
where:
Base-Base interactions energy: -369.214
where: short stacking energy: -146.970
Base-Backbone interact. energy: -1.812
local terms energy: -163.236947
where:
bonds (distance) C4'-P energy: -29.666
bonds (distance) P-C4' energy: -29.682
flat angles C4'-P-C4' energy: -38.540
flat angles P-C4'-P energy: -22.385
tors. eta vs tors. theta energy: -42.963
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -507.264181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.264181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.020268 (E_RNA)
where:
Base-Base interactions energy: -353.402
where: short stacking energy: -138.827
Base-Backbone interact. energy: -0.359
local terms energy: -154.259373
where:
bonds (distance) C4'-P energy: -30.820
bonds (distance) P-C4' energy: -26.731
flat angles C4'-P-C4' energy: -34.406
flat angles P-C4'-P energy: -21.177
tors. eta vs tors. theta energy: -41.124
Dist. restrs. and SS energy: 0.756 (S_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: 424
Temperature: 1.050000
Total energy: -495.363376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.363376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.599321 (E_RNA)
where:
Base-Base interactions energy: -340.979
where: short stacking energy: -136.471
Base-Backbone interact. energy: -0.135
local terms energy: -154.485873
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -33.893
flat angles C4'-P-C4' energy: -34.030
flat angles P-C4'-P energy: -22.412
tors. eta vs tors. theta energy: -38.656
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: 3
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -503.672274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.672274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.395513 (E_RNA)
where:
Base-Base interactions energy: -347.921
where: short stacking energy: -145.692
Base-Backbone interact. energy: -0.651
local terms energy: -155.823834
where:
bonds (distance) C4'-P energy: -32.609
bonds (distance) P-C4' energy: -27.060
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -23.243
tors. eta vs tors. theta energy: -40.865
Dist. restrs. and SS energy: 0.723 (S_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: 424
Temperature: 1.150000
Total energy: -490.412855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.412855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.737068 (E_RNA)
where:
Base-Base interactions energy: -343.953
where: short stacking energy: -138.750
Base-Backbone interact. energy: 0.012
local terms energy: -146.796224
where:
bonds (distance) C4'-P energy: -27.364
bonds (distance) P-C4' energy: -26.296
flat angles C4'-P-C4' energy: -34.845
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -35.045
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: 7, replica: 9
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -457.320534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.320534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.597865 (E_RNA)
where:
Base-Base interactions energy: -323.512
where: short stacking energy: -124.806
Base-Backbone interact. energy: 0.302
local terms energy: -134.387732
where:
bonds (distance) C4'-P energy: -28.458
bonds (distance) P-C4' energy: -28.030
flat angles C4'-P-C4' energy: -32.928
flat angles P-C4'-P energy: -22.966
tors. eta vs tors. theta energy: -22.005
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: 8, replica: 4
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -457.718259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.718259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.040842 (E_RNA)
where:
Base-Base interactions energy: -326.192
where: short stacking energy: -121.772
Base-Backbone interact. energy: -0.760
local terms energy: -131.088488
where:
bonds (distance) C4'-P energy: -15.521
bonds (distance) P-C4' energy: -37.868
flat angles C4'-P-C4' energy: -30.641
flat angles P-C4'-P energy: -16.924
tors. eta vs tors. theta energy: -30.135
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -422.685513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.685513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.766824 (E_RNA)
where:
Base-Base interactions energy: -304.780
where: short stacking energy: -105.199
Base-Backbone interact. energy: -0.997
local terms energy: -117.989344
where:
bonds (distance) C4'-P energy: -25.384
bonds (distance) P-C4' energy: -25.620
flat angles C4'-P-C4' energy: -25.184
flat angles P-C4'-P energy: -16.783
tors. eta vs tors. theta energy: -25.018
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: 10, replica: 6
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -397.320069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.320069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.477925 (E_RNA)
where:
Base-Base interactions energy: -279.637
where: short stacking energy: -111.109
Base-Backbone interact. energy: 0.842
local terms energy: -122.682575
where:
bonds (distance) C4'-P energy: -19.166
bonds (distance) P-C4' energy: -24.809
flat angles C4'-P-C4' energy: -34.904
flat angles P-C4'-P energy: -18.150
tors. eta vs tors. theta energy: -25.653
Dist. restrs. and SS energy: 4.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -552.504038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.504038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.975235 (E_RNA)
where:
Base-Base interactions energy: -386.423
where: short stacking energy: -163.576
Base-Backbone interact. energy: -1.598
local terms energy: -164.953834
where:
bonds (distance) C4'-P energy: -27.828
bonds (distance) P-C4' energy: -30.027
flat angles C4'-P-C4' energy: -33.068
flat angles P-C4'-P energy: -26.963
tors. eta vs tors. theta energy: -47.068
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: 2, replica: 2
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -527.352207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.352207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.744845 (E_RNA)
where:
Base-Base interactions energy: -362.674
where: short stacking energy: -152.705
Base-Backbone interact. energy: -0.827
local terms energy: -164.243897
where:
bonds (distance) C4'-P energy: -32.543
bonds (distance) P-C4' energy: -28.915
flat angles C4'-P-C4' energy: -34.202
flat angles P-C4'-P energy: -25.438
tors. eta vs tors. theta energy: -43.146
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: 3, replica: 10
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -527.030223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.030223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.601487 (E_RNA)
where:
Base-Base interactions energy: -356.449
where: short stacking energy: -157.754
Base-Backbone interact. energy: -2.096
local terms energy: -169.055882
where:
bonds (distance) C4'-P energy: -28.178
bonds (distance) P-C4' energy: -31.967
flat angles C4'-P-C4' energy: -37.869
flat angles P-C4'-P energy: -24.981
tors. eta vs tors. theta energy: -46.061
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: 4, replica: 3
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -510.870951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.870951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.288815 (E_RNA)
where:
Base-Base interactions energy: -345.746
where: short stacking energy: -137.332
Base-Backbone interact. energy: -0.545
local terms energy: -164.998077
where:
bonds (distance) C4'-P energy: -31.523
bonds (distance) P-C4' energy: -30.525
flat angles C4'-P-C4' energy: -37.524
flat angles P-C4'-P energy: -24.321
tors. eta vs tors. theta energy: -41.105
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -490.585680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.585680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.256523 (E_RNA)
where:
Base-Base interactions energy: -344.678
where: short stacking energy: -143.061
Base-Backbone interact. energy: 0.208
local terms energy: -146.786483
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -28.197
flat angles C4'-P-C4' energy: -34.977
flat angles P-C4'-P energy: -22.892
tors. eta vs tors. theta energy: -36.738
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: 6, replica: 8
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -496.965602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.965602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.332108 (E_RNA)
where:
Base-Base interactions energy: -349.083
where: short stacking energy: -143.139
Base-Backbone interact. energy: 3.673
local terms energy: -151.922551
where:
bonds (distance) C4'-P energy: -25.425
bonds (distance) P-C4' energy: -31.937
flat angles C4'-P-C4' energy: -34.898
flat angles P-C4'-P energy: -21.448
tors. eta vs tors. theta energy: -38.215
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: 7, replica: 9
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -461.120786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.120786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.532303 (E_RNA)
where:
Base-Base interactions energy: -318.913
where: short stacking energy: -131.825
Base-Backbone interact. energy: -0.827
local terms energy: -141.792310
where:
bonds (distance) C4'-P energy: -20.395
bonds (distance) P-C4' energy: -31.328
flat angles C4'-P-C4' energy: -28.054
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: -40.193
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -469.496424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.496424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.015824 (E_RNA)
where:
Base-Base interactions energy: -338.747
where: short stacking energy: -128.301
Base-Backbone interact. energy: -0.738
local terms energy: -130.530831
where:
bonds (distance) C4'-P energy: -21.845
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -27.458
flat angles P-C4'-P energy: -18.774
tors. eta vs tors. theta energy: -31.264
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -436.368792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.368792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.775598 (E_RNA)
where:
Base-Base interactions energy: -307.059
where: short stacking energy: -117.497
Base-Backbone interact. energy: -1.208
local terms energy: -128.509454
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -28.689
flat angles C4'-P-C4' energy: -23.386
flat angles P-C4'-P energy: -21.204
tors. eta vs tors. theta energy: -30.019
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: 10, replica: 6
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -406.630037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.630037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.379794 (E_RNA)
where:
Base-Base interactions energy: -305.658
where: short stacking energy: -122.158
Base-Backbone interact. energy: -0.085
local terms energy: -105.637302
where:
bonds (distance) C4'-P energy: -9.704
bonds (distance) P-C4' energy: -24.528
flat angles C4'-P-C4' energy: -31.254
flat angles P-C4'-P energy: -10.156
tors. eta vs tors. theta energy: -29.996
Dist. restrs. and SS energy: 4.750 (S_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: 426
Temperature: 0.900000
Total energy: -542.481291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.481291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.140709 (E_RNA)
where:
Base-Base interactions energy: -372.803
where: short stacking energy: -160.237
Base-Backbone interact. energy: 0.021
local terms energy: -170.358693
where:
bonds (distance) C4'-P energy: -35.880
bonds (distance) P-C4' energy: -36.184
flat angles C4'-P-C4' energy: -35.876
flat angles P-C4'-P energy: -18.021
tors. eta vs tors. theta energy: -44.397
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: 2, replica: 1
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -553.508630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.508630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.191428 (E_RNA)
where:
Base-Base interactions energy: -392.594
where: short stacking energy: -151.329
Base-Backbone interact. energy: -0.374
local terms energy: -161.224367
where:
bonds (distance) C4'-P energy: -30.327
bonds (distance) P-C4' energy: -36.630
flat angles C4'-P-C4' energy: -32.090
flat angles P-C4'-P energy: -16.968
tors. eta vs tors. theta energy: -45.209
Dist. restrs. and SS energy: 0.683 (S_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: 426
Temperature: 1.000000
Total energy: -520.868070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.868070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.389478 (E_RNA)
where:
Base-Base interactions energy: -355.722
where: short stacking energy: -142.591
Base-Backbone interact. energy: -0.613
local terms energy: -165.054872
where:
bonds (distance) C4'-P energy: -32.832
bonds (distance) P-C4' energy: -34.852
flat angles C4'-P-C4' energy: -32.896
flat angles P-C4'-P energy: -26.794
tors. eta vs tors. theta energy: -37.681
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: 4, replica: 10
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -499.266577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.266577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.675684 (E_RNA)
where:
Base-Base interactions energy: -344.159
where: short stacking energy: -131.755
Base-Backbone interact. energy: -0.558
local terms energy: -154.958271
where:
bonds (distance) C4'-P energy: -30.431
bonds (distance) P-C4' energy: -33.635
flat angles C4'-P-C4' energy: -25.430
flat angles P-C4'-P energy: -24.617
tors. eta vs tors. theta energy: -40.845
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: 426
Temperature: 1.100000
Total energy: -485.682074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.682074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.012761 (E_RNA)
where:
Base-Base interactions energy: -330.398
where: short stacking energy: -136.256
Base-Backbone interact. energy: 0.080
local terms energy: -155.694814
where:
bonds (distance) C4'-P energy: -34.364
bonds (distance) P-C4' energy: -33.168
flat angles C4'-P-C4' energy: -32.913
flat angles P-C4'-P energy: -21.900
tors. eta vs tors. theta energy: -33.350
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: 8
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -496.768702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.768702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.170208 (E_RNA)
where:
Base-Base interactions energy: -346.044
where: short stacking energy: -133.378
Base-Backbone interact. energy: 0.751
local terms energy: -151.876934
where:
bonds (distance) C4'-P energy: -21.597
bonds (distance) P-C4' energy: -29.557
flat angles C4'-P-C4' energy: -34.869
flat angles P-C4'-P energy: -25.025
tors. eta vs tors. theta energy: -40.830
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -447.035959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.035959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.865268 (E_RNA)
where:
Base-Base interactions energy: -302.649
where: short stacking energy: -111.370
Base-Backbone interact. energy: -0.473
local terms energy: -144.743513
where:
bonds (distance) C4'-P energy: -27.260
bonds (distance) P-C4' energy: -36.841
flat angles C4'-P-C4' energy: -29.852
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -29.087
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -441.015557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.015557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.531769 (E_RNA)
where:
Base-Base interactions energy: -308.456
where: short stacking energy: -116.943
Base-Backbone interact. energy: -1.306
local terms energy: -131.769627
where:
bonds (distance) C4'-P energy: -33.578
bonds (distance) P-C4' energy: -26.137
flat angles C4'-P-C4' energy: -29.080
flat angles P-C4'-P energy: -14.806
tors. eta vs tors. theta energy: -28.169
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: 9, replica: 6
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -421.551477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.551477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.537401 (E_RNA)
where:
Base-Base interactions energy: -293.796
where: short stacking energy: -111.554
Base-Backbone interact. energy: -0.900
local terms energy: -129.841041
where:
bonds (distance) C4'-P energy: -27.956
bonds (distance) P-C4' energy: -27.785
flat angles C4'-P-C4' energy: -29.700
flat angles P-C4'-P energy: -15.920
tors. eta vs tors. theta energy: -28.480
Dist. restrs. and SS energy: 2.986 (S_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: 426
Temperature: 1.350000
Total energy: -411.644687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.644687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.110621 (E_RNA)
where:
Base-Base interactions energy: -293.900
where: short stacking energy: -105.608
Base-Backbone interact. energy: 0.413
local terms energy: -118.623251
where:
bonds (distance) C4'-P energy: -24.168
bonds (distance) P-C4' energy: -24.546
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -20.679
tors. eta vs tors. theta energy: -17.882
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: 1, replica: 2
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -541.518283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.518283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.250227 (E_RNA)
where:
Base-Base interactions energy: -362.738
where: short stacking energy: -153.023
Base-Backbone interact. energy: -0.690
local terms energy: -178.822049
where:
bonds (distance) C4'-P energy: -35.497
bonds (distance) P-C4' energy: -36.635
flat angles C4'-P-C4' energy: -40.327
flat angles P-C4'-P energy: -25.733
tors. eta vs tors. theta energy: -40.630
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -538.681553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.681553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.688654 (E_RNA)
where:
Base-Base interactions energy: -373.775
where: short stacking energy: -151.663
Base-Backbone interact. energy: -0.171
local terms energy: -165.742693
where:
bonds (distance) C4'-P energy: -36.418
bonds (distance) P-C4' energy: -32.493
flat angles C4'-P-C4' energy: -35.508
flat angles P-C4'-P energy: -18.327
tors. eta vs tors. theta energy: -42.997
Dist. restrs. and SS energy: 1.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -509.133457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.133457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.244903 (E_RNA)
where:
Base-Base interactions energy: -358.106
where: short stacking energy: -143.613
Base-Backbone interact. energy: -0.899
local terms energy: -151.240072
where:
bonds (distance) C4'-P energy: -28.639
bonds (distance) P-C4' energy: -32.048
flat angles C4'-P-C4' energy: -31.922
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: -39.607
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -504.540975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.540975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.263498 (E_RNA)
where:
Base-Base interactions energy: -350.310
where: short stacking energy: -144.934
Base-Backbone interact. energy: -1.462
local terms energy: -153.491600
where:
bonds (distance) C4'-P energy: -23.696
bonds (distance) P-C4' energy: -31.937
flat angles C4'-P-C4' energy: -32.200
flat angles P-C4'-P energy: -23.220
tors. eta vs tors. theta energy: -42.437
Dist. restrs. and SS energy: 0.723 (S_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: 427
Temperature: 1.100000
Total energy: -507.379745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.379745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.277378 (E_RNA)
where:
Base-Base interactions energy: -354.308
where: short stacking energy: -139.611
Base-Backbone interact. energy: -0.744
local terms energy: -153.225200
where:
bonds (distance) C4'-P energy: -30.646
bonds (distance) P-C4' energy: -26.688
flat angles C4'-P-C4' energy: -30.653
flat angles P-C4'-P energy: -24.981
tors. eta vs tors. theta energy: -40.257
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: 6, replica: 4
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -446.300756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.300756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.778269 (E_RNA)
where:
Base-Base interactions energy: -324.773
where: short stacking energy: -121.802
Base-Backbone interact. energy: 1.471
local terms energy: -123.477069
where:
bonds (distance) C4'-P energy: -25.955
bonds (distance) P-C4' energy: -25.931
flat angles C4'-P-C4' energy: -27.553
flat angles P-C4'-P energy: -16.334
tors. eta vs tors. theta energy: -27.704
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: 427
Temperature: 1.200000
Total energy: -472.213512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.213512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.668035 (E_RNA)
where:
Base-Base interactions energy: -321.513
where: short stacking energy: -126.221
Base-Backbone interact. energy: 0.762
local terms energy: -152.917264
where:
bonds (distance) C4'-P energy: -35.999
bonds (distance) P-C4' energy: -30.233
flat angles C4'-P-C4' energy: -27.881
flat angles P-C4'-P energy: -19.607
tors. eta vs tors. theta energy: -39.197
Dist. restrs. and SS energy: 1.455 (S_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: 427
Temperature: 1.250000
Total energy: -445.953186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.953186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.458385 (E_RNA)
where:
Base-Base interactions energy: -308.125
where: short stacking energy: -118.193
Base-Backbone interact. energy: -0.269
local terms energy: -138.064365
where:
bonds (distance) C4'-P energy: -31.093
bonds (distance) P-C4' energy: -24.693
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -21.158
tors. eta vs tors. theta energy: -29.025
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -421.953142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.953142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.368640 (E_RNA)
where:
Base-Base interactions energy: -292.968
where: short stacking energy: -105.977
Base-Backbone interact. energy: -0.325
local terms energy: -129.075648
where:
bonds (distance) C4'-P energy: -27.073
bonds (distance) P-C4' energy: -32.453
flat angles C4'-P-C4' energy: -32.108
flat angles P-C4'-P energy: -9.214
tors. eta vs tors. theta energy: -28.227
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: 10, replica: 5
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -423.308009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.308009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.542190 (E_RNA)
where:
Base-Base interactions energy: -300.005
where: short stacking energy: -113.745
Base-Backbone interact. energy: -0.786
local terms energy: -122.750911
where:
bonds (distance) C4'-P energy: -18.497
bonds (distance) P-C4' energy: -36.053
flat angles C4'-P-C4' energy: -25.252
flat angles P-C4'-P energy: -14.283
tors. eta vs tors. theta energy: -28.665
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -532.802334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.802334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.246962 (E_RNA)
where:
Base-Base interactions energy: -372.240
where: short stacking energy: -138.287
Base-Backbone interact. energy: -1.090
local terms energy: -159.916682
where:
bonds (distance) C4'-P energy: -29.576
bonds (distance) P-C4' energy: -33.486
flat angles C4'-P-C4' energy: -37.375
flat angles P-C4'-P energy: -21.190
tors. eta vs tors. theta energy: -38.290
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: 2, replica: 1
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -514.561446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.561446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.042743 (E_RNA)
where:
Base-Base interactions energy: -346.337
where: short stacking energy: -139.515
Base-Backbone interact. energy: -1.022
local terms energy: -167.683444
where:
bonds (distance) C4'-P energy: -30.523
bonds (distance) P-C4' energy: -30.991
flat angles C4'-P-C4' energy: -40.603
flat angles P-C4'-P energy: -27.624
tors. eta vs tors. theta energy: -37.943
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: 3, replica: 7
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -518.826673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.826673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.194047 (E_RNA)
where:
Base-Base interactions energy: -361.402
where: short stacking energy: -155.102
Base-Backbone interact. energy: -0.119
local terms energy: -157.672874
where:
bonds (distance) C4'-P energy: -32.759
bonds (distance) P-C4' energy: -33.566
flat angles C4'-P-C4' energy: -27.069
flat angles P-C4'-P energy: -22.999
tors. eta vs tors. theta energy: -41.279
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: 4, replica: 3
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -499.437526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.437526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.690670 (E_RNA)
where:
Base-Base interactions energy: -355.506
where: short stacking energy: -141.973
Base-Backbone interact. energy: -1.000
local terms energy: -143.185027
where:
bonds (distance) C4'-P energy: -27.405
bonds (distance) P-C4' energy: -30.274
flat angles C4'-P-C4' energy: -36.044
flat angles P-C4'-P energy: -13.176
tors. eta vs tors. theta energy: -36.286
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -502.174721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.174721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.687986 (E_RNA)
where:
Base-Base interactions energy: -340.872
where: short stacking energy: -134.618
Base-Backbone interact. energy: -1.032
local terms energy: -160.783897
where:
bonds (distance) C4'-P energy: -30.481
bonds (distance) P-C4' energy: -34.173
flat angles C4'-P-C4' energy: -29.538
flat angles P-C4'-P energy: -26.106
tors. eta vs tors. theta energy: -40.487
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -470.312961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.312961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.377851 (E_RNA)
where:
Base-Base interactions energy: -327.351
where: short stacking energy: -129.998
Base-Backbone interact. energy: -1.071
local terms energy: -141.956536
where:
bonds (distance) C4'-P energy: -28.464
bonds (distance) P-C4' energy: -21.151
flat angles C4'-P-C4' energy: -34.968
flat angles P-C4'-P energy: -20.555
tors. eta vs tors. theta energy: -36.819
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: 8
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -447.294697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.294697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.826325 (E_RNA)
where:
Base-Base interactions energy: -315.968
where: short stacking energy: -117.931
Base-Backbone interact. energy: 0.044
local terms energy: -131.902073
where:
bonds (distance) C4'-P energy: -25.474
bonds (distance) P-C4' energy: -31.253
flat angles C4'-P-C4' energy: -27.935
flat angles P-C4'-P energy: -15.515
tors. eta vs tors. theta energy: -31.726
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: 8, replica: 9
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -449.775831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.775831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.027607 (E_RNA)
where:
Base-Base interactions energy: -317.947
where: short stacking energy: -120.673
Base-Backbone interact. energy: 0.339
local terms energy: -132.420268
where:
bonds (distance) C4'-P energy: -25.029
bonds (distance) P-C4' energy: -24.443
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -18.579
tors. eta vs tors. theta energy: -33.126
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: 5
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -426.873167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.873167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.034836 (E_RNA)
where:
Base-Base interactions energy: -296.729
where: short stacking energy: -111.194
Base-Backbone interact. energy: -0.553
local terms energy: -129.753309
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -25.054
flat angles C4'-P-C4' energy: -28.048
flat angles P-C4'-P energy: -17.931
tors. eta vs tors. theta energy: -31.426
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -422.700060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.700060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.983941 (E_RNA)
where:
Base-Base interactions energy: -281.040
where: short stacking energy: -106.552
Base-Backbone interact. energy: 2.518
local terms energy: -145.461730
where:
bonds (distance) C4'-P energy: -26.937
bonds (distance) P-C4' energy: -28.844
flat angles C4'-P-C4' energy: -34.413
flat angles P-C4'-P energy: -22.017
tors. eta vs tors. theta energy: -33.250
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -536.230391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.230391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.727218 (E_RNA)
where:
Base-Base interactions energy: -375.875
where: short stacking energy: -151.451
Base-Backbone interact. energy: 1.251
local terms energy: -162.102835
where:
bonds (distance) C4'-P energy: -30.217
bonds (distance) P-C4' energy: -32.656
flat angles C4'-P-C4' energy: -34.795
flat angles P-C4'-P energy: -18.952
tors. eta vs tors. theta energy: -45.483
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: 7
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -527.108714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.108714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.587624 (E_RNA)
where:
Base-Base interactions energy: -370.468
where: short stacking energy: -155.507
Base-Backbone interact. energy: 0.724
local terms energy: -157.844303
where:
bonds (distance) C4'-P energy: -29.207
bonds (distance) P-C4' energy: -26.550
flat angles C4'-P-C4' energy: -37.595
flat angles P-C4'-P energy: -21.273
tors. eta vs tors. theta energy: -43.219
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: 3, replica: 1
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -528.371760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.371760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.696420 (E_RNA)
where:
Base-Base interactions energy: -370.853
where: short stacking energy: -148.686
Base-Backbone interact. energy: -0.619
local terms energy: -157.224237
where:
bonds (distance) C4'-P energy: -30.530
bonds (distance) P-C4' energy: -30.845
flat angles C4'-P-C4' energy: -33.331
flat angles P-C4'-P energy: -23.863
tors. eta vs tors. theta energy: -38.655
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: 10
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -502.343935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.343935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.590006 (E_RNA)
where:
Base-Base interactions energy: -349.472
where: short stacking energy: -144.516
Base-Backbone interact. energy: -0.521
local terms energy: -152.597226
where:
bonds (distance) C4'-P energy: -31.049
bonds (distance) P-C4' energy: -26.733
flat angles C4'-P-C4' energy: -34.694
flat angles P-C4'-P energy: -26.305
tors. eta vs tors. theta energy: -33.816
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: 3
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -494.071413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.071413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.209548 (E_RNA)
where:
Base-Base interactions energy: -336.910
where: short stacking energy: -128.001
Base-Backbone interact. energy: -0.215
local terms energy: -157.084794
where:
bonds (distance) C4'-P energy: -27.536
bonds (distance) P-C4' energy: -36.130
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -25.365
tors. eta vs tors. theta energy: -34.643
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: 4
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -479.890142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.890142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.377596 (E_RNA)
where:
Base-Base interactions energy: -333.659
where: short stacking energy: -132.618
Base-Backbone interact. energy: -0.524
local terms energy: -146.194944
where:
bonds (distance) C4'-P energy: -25.480
bonds (distance) P-C4' energy: -30.329
flat angles C4'-P-C4' energy: -33.083
flat angles P-C4'-P energy: -19.027
tors. eta vs tors. theta energy: -38.276
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: 8
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -453.617117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.617117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.020246 (E_RNA)
where:
Base-Base interactions energy: -325.359
where: short stacking energy: -120.813
Base-Backbone interact. energy: 1.631
local terms energy: -132.291491
where:
bonds (distance) C4'-P energy: -31.951
bonds (distance) P-C4' energy: -23.066
flat angles C4'-P-C4' energy: -27.680
flat angles P-C4'-P energy: -19.248
tors. eta vs tors. theta energy: -30.346
Dist. restrs. and SS energy: 2.403 (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: 429
Temperature: 1.250000
Total energy: -453.741221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.741221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.606677 (E_RNA)
where:
Base-Base interactions energy: -315.959
where: short stacking energy: -127.367
Base-Backbone interact. energy: -0.523
local terms energy: -138.124361
where:
bonds (distance) C4'-P energy: -29.461
bonds (distance) P-C4' energy: -26.524
flat angles C4'-P-C4' energy: -28.872
flat angles P-C4'-P energy: -16.100
tors. eta vs tors. theta energy: -37.168
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: 9, replica: 5
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -437.205266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.205266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.696596 (E_RNA)
where:
Base-Base interactions energy: -307.699
where: short stacking energy: -111.829
Base-Backbone interact. energy: -0.471
local terms energy: -130.526585
where:
bonds (distance) C4'-P energy: -30.887
bonds (distance) P-C4' energy: -24.364
flat angles C4'-P-C4' energy: -27.795
flat angles P-C4'-P energy: -14.299
tors. eta vs tors. theta energy: -33.182
Dist. restrs. and SS energy: 1.491 (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: 6
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -398.431244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.431244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.228929 (E_RNA)
where:
Base-Base interactions energy: -274.160
where: short stacking energy: -105.275
Base-Backbone interact. energy: -0.317
local terms energy: -127.751778
where:
bonds (distance) C4'-P energy: -28.167
bonds (distance) P-C4' energy: -21.387
flat angles C4'-P-C4' energy: -27.676
flat angles P-C4'-P energy: -22.781
tors. eta vs tors. theta energy: -27.740
Dist. restrs. and SS energy: 3.798 (S_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: 430
Temperature: 0.900000
Total energy: -549.329788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.329788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.686782 (E_RNA)
where:
Base-Base interactions energy: -374.866
where: short stacking energy: -146.025
Base-Backbone interact. energy: -1.594
local terms energy: -173.226183
where:
bonds (distance) C4'-P energy: -31.415
bonds (distance) P-C4' energy: -37.377
flat angles C4'-P-C4' energy: -37.514
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -42.436
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -527.558856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.558856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.612617 (E_RNA)
where:
Base-Base interactions energy: -357.982
where: short stacking energy: -152.491
Base-Backbone interact. energy: -0.603
local terms energy: -169.027111
where:
bonds (distance) C4'-P energy: -28.499
bonds (distance) P-C4' energy: -37.151
flat angles C4'-P-C4' energy: -37.166
flat angles P-C4'-P energy: -22.668
tors. eta vs tors. theta energy: -43.543
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -521.694197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.694197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.564339 (E_RNA)
where:
Base-Base interactions energy: -359.086
where: short stacking energy: -149.107
Base-Backbone interact. energy: -0.987
local terms energy: -162.490962
where:
bonds (distance) C4'-P energy: -20.938
bonds (distance) P-C4' energy: -40.617
flat angles C4'-P-C4' energy: -34.707
flat angles P-C4'-P energy: -19.610
tors. eta vs tors. theta energy: -46.619
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -500.941001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.941001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.942434 (E_RNA)
where:
Base-Base interactions energy: -344.745
where: short stacking energy: -136.603
Base-Backbone interact. energy: -0.386
local terms energy: -156.812150
where:
bonds (distance) C4'-P energy: -26.908
bonds (distance) P-C4' energy: -36.637
flat angles C4'-P-C4' energy: -36.540
flat angles P-C4'-P energy: -16.988
tors. eta vs tors. theta energy: -39.740
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: 5, replica: 4
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -511.451227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.451227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.537098 (E_RNA)
where:
Base-Base interactions energy: -362.270
where: short stacking energy: -151.212
Base-Backbone interact. energy: -1.040
local terms energy: -148.227141
where:
bonds (distance) C4'-P energy: -22.566
bonds (distance) P-C4' energy: -29.654
flat angles C4'-P-C4' energy: -35.872
flat angles P-C4'-P energy: -18.401
tors. eta vs tors. theta energy: -41.734
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -477.894109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.894109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.879876 (E_RNA)
where:
Base-Base interactions energy: -347.016
where: short stacking energy: -122.572
Base-Backbone interact. energy: -0.689
local terms energy: -131.175092
where:
bonds (distance) C4'-P energy: -21.825
bonds (distance) P-C4' energy: -33.012
flat angles C4'-P-C4' energy: -30.707
flat angles P-C4'-P energy: -14.271
tors. eta vs tors. theta energy: -31.359
Dist. restrs. and SS energy: 0.986 (S_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: 430
Temperature: 1.200000
Total energy: -471.133130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.133130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.483784 (E_RNA)
where:
Base-Base interactions energy: -323.201
where: short stacking energy: -121.151
Base-Backbone interact. energy: -0.287
local terms energy: -147.996190
where:
bonds (distance) C4'-P energy: -32.006
bonds (distance) P-C4' energy: -33.133
flat angles C4'-P-C4' energy: -32.638
flat angles P-C4'-P energy: -24.154
tors. eta vs tors. theta energy: -26.065
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: 8
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -447.358617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.358617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.491459 (E_RNA)
where:
Base-Base interactions energy: -321.274
where: short stacking energy: -120.983
Base-Backbone interact. energy: -2.484
local terms energy: -125.733572
where:
bonds (distance) C4'-P energy: -16.667
bonds (distance) P-C4' energy: -24.837
flat angles C4'-P-C4' energy: -34.592
flat angles P-C4'-P energy: -23.585
tors. eta vs tors. theta energy: -26.053
Dist. restrs. and SS energy: 2.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -423.385899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.385899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.601997 (E_RNA)
where:
Base-Base interactions energy: -291.707
where: short stacking energy: -116.987
Base-Backbone interact. energy: -1.959
local terms energy: -129.936045
where:
bonds (distance) C4'-P energy: -28.062
bonds (distance) P-C4' energy: -35.541
flat angles C4'-P-C4' energy: -13.731
flat angles P-C4'-P energy: -20.058
tors. eta vs tors. theta energy: -32.545
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -421.749356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.749356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.180054 (E_RNA)
where:
Base-Base interactions energy: -306.867
where: short stacking energy: -116.486
Base-Backbone interact. energy: 0.612
local terms energy: -115.925280
where:
bonds (distance) C4'-P energy: -20.470
bonds (distance) P-C4' energy: -10.106
flat angles C4'-P-C4' energy: -29.799
flat angles P-C4'-P energy: -21.744
tors. eta vs tors. theta energy: -33.806
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: 1, replica: 2
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -541.774873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.774873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.283498 (E_RNA)
where:
Base-Base interactions energy: -364.480
where: short stacking energy: -153.072
Base-Backbone interact. energy: -1.177
local terms energy: -176.626555
where:
bonds (distance) C4'-P energy: -36.236
bonds (distance) P-C4' energy: -33.693
flat angles C4'-P-C4' energy: -37.975
flat angles P-C4'-P energy: -23.053
tors. eta vs tors. theta energy: -45.669
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: 2, replica: 7
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -538.534360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.534360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.860656 (E_RNA)
where:
Base-Base interactions energy: -368.486
where: short stacking energy: -149.854
Base-Backbone interact. energy: -0.444
local terms energy: -169.930434
where:
bonds (distance) C4'-P energy: -32.760
bonds (distance) P-C4' energy: -31.780
flat angles C4'-P-C4' energy: -41.954
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -43.687
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: 1
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -525.217802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.217802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.589365 (E_RNA)
where:
Base-Base interactions energy: -360.843
where: short stacking energy: -147.620
Base-Backbone interact. energy: -1.075
local terms energy: -163.670976
where:
bonds (distance) C4'-P energy: -28.595
bonds (distance) P-C4' energy: -28.193
flat angles C4'-P-C4' energy: -38.535
flat angles P-C4'-P energy: -26.068
tors. eta vs tors. theta energy: -42.280
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: 431
Temperature: 1.050000
Total energy: -507.906138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.906138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.400397 (E_RNA)
where:
Base-Base interactions energy: -352.619
where: short stacking energy: -146.382
Base-Backbone interact. energy: -0.200
local terms energy: -155.581951
where:
bonds (distance) C4'-P energy: -26.267
bonds (distance) P-C4' energy: -32.518
flat angles C4'-P-C4' energy: -35.362
flat angles P-C4'-P energy: -20.934
tors. eta vs tors. theta energy: -40.501
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: 5, replica: 10
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -510.987333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.987333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.878722 (E_RNA)
where:
Base-Base interactions energy: -351.931
where: short stacking energy: -143.695
Base-Backbone interact. energy: 0.819
local terms energy: -160.766765
where:
bonds (distance) C4'-P energy: -29.905
bonds (distance) P-C4' energy: -32.979
flat angles C4'-P-C4' energy: -33.161
flat angles P-C4'-P energy: -27.110
tors. eta vs tors. theta energy: -37.612
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -470.558163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.558163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.955594 (E_RNA)
where:
Base-Base interactions energy: -331.646
where: short stacking energy: -129.696
Base-Backbone interact. energy: -1.201
local terms energy: -138.109163
where:
bonds (distance) C4'-P energy: -27.245
bonds (distance) P-C4' energy: -31.630
flat angles C4'-P-C4' energy: -30.684
flat angles P-C4'-P energy: -15.997
tors. eta vs tors. theta energy: -32.553
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: 3
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -468.213080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.213080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.489345 (E_RNA)
where:
Base-Base interactions energy: -330.453
where: short stacking energy: -127.699
Base-Backbone interact. energy: -1.034
local terms energy: -139.002045
where:
bonds (distance) C4'-P energy: -28.737
bonds (distance) P-C4' energy: -37.667
flat angles C4'-P-C4' energy: -23.427
flat angles P-C4'-P energy: -17.498
tors. eta vs tors. theta energy: -31.673
Dist. restrs. and SS energy: 2.276 (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: 8
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -453.125740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.125740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.087491 (E_RNA)
where:
Base-Base interactions energy: -308.600
where: short stacking energy: -119.878
Base-Backbone interact. energy: -0.654
local terms energy: -144.833496
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -26.969
flat angles C4'-P-C4' energy: -32.937
flat angles P-C4'-P energy: -24.202
tors. eta vs tors. theta energy: -34.585
Dist. restrs. and SS energy: 0.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -431.269938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.269938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.564923 (E_RNA)
where:
Base-Base interactions energy: -311.407
where: short stacking energy: -118.106
Base-Backbone interact. energy: -0.217
local terms energy: -120.941544
where:
bonds (distance) C4'-P energy: -19.851
bonds (distance) P-C4' energy: -21.984
flat angles C4'-P-C4' energy: -36.291
flat angles P-C4'-P energy: -18.316
tors. eta vs tors. theta energy: -24.499
Dist. restrs. and SS energy: 1.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -428.897876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.897876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.412552 (E_RNA)
where:
Base-Base interactions energy: -317.421
where: short stacking energy: -114.704
Base-Backbone interact. energy: -0.651
local terms energy: -112.340067
where:
bonds (distance) C4'-P energy: -27.344
bonds (distance) P-C4' energy: -20.997
flat angles C4'-P-C4' energy: -28.425
flat angles P-C4'-P energy: -9.819
tors. eta vs tors. theta energy: -25.755
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -545.962712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.962712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.317813 (E_RNA)
where:
Base-Base interactions energy: -393.870
where: short stacking energy: -151.334
Base-Backbone interact. energy: -1.076
local terms energy: -151.371675
where:
bonds (distance) C4'-P energy: -29.950
bonds (distance) P-C4' energy: -33.995
flat angles C4'-P-C4' energy: -35.056
flat angles P-C4'-P energy: -14.197
tors. eta vs tors. theta energy: -38.172
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: 432
Temperature: 0.950000
Total energy: -537.635390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.635390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.443106 (E_RNA)
where:
Base-Base interactions energy: -371.002
where: short stacking energy: -158.563
Base-Backbone interact. energy: 2.179
local terms energy: -169.620266
where:
bonds (distance) C4'-P energy: -33.232
bonds (distance) P-C4' energy: -33.913
flat angles C4'-P-C4' energy: -37.111
flat angles P-C4'-P energy: -21.260
tors. eta vs tors. theta energy: -44.104
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: 3, replica: 1
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -516.217325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.217325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.825047 (E_RNA)
where:
Base-Base interactions energy: -358.773
where: short stacking energy: -138.754
Base-Backbone interact. energy: 1.298
local terms energy: -159.349499
where:
bonds (distance) C4'-P energy: -34.259
bonds (distance) P-C4' energy: -30.452
flat angles C4'-P-C4' energy: -34.724
flat angles P-C4'-P energy: -18.318
tors. eta vs tors. theta energy: -41.597
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: 4, replica: 4
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -509.172229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.172229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.393612 (E_RNA)
where:
Base-Base interactions energy: -351.460
where: short stacking energy: -139.094
Base-Backbone interact. energy: -0.357
local terms energy: -157.576149
where:
bonds (distance) C4'-P energy: -32.136
bonds (distance) P-C4' energy: -33.498
flat angles C4'-P-C4' energy: -35.913
flat angles P-C4'-P energy: -19.991
tors. eta vs tors. theta energy: -36.039
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: 10
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -502.847074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.847074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.437298 (E_RNA)
where:
Base-Base interactions energy: -339.378
where: short stacking energy: -133.944
Base-Backbone interact. energy: -1.172
local terms energy: -162.887820
where:
bonds (distance) C4'-P energy: -30.729
bonds (distance) P-C4' energy: -30.797
flat angles C4'-P-C4' energy: -38.381
flat angles P-C4'-P energy: -24.257
tors. eta vs tors. theta energy: -38.723
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -471.078139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.078139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.223734 (E_RNA)
where:
Base-Base interactions energy: -332.282
where: short stacking energy: -137.799
Base-Backbone interact. energy: -0.574
local terms energy: -138.367720
where:
bonds (distance) C4'-P energy: -19.937
bonds (distance) P-C4' energy: -33.359
flat angles C4'-P-C4' energy: -32.919
flat angles P-C4'-P energy: -20.891
tors. eta vs tors. theta energy: -31.261
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: 8
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -440.324543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.324543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.622387 (E_RNA)
where:
Base-Base interactions energy: -313.444
where: short stacking energy: -113.464
Base-Backbone interact. energy: -0.992
local terms energy: -127.186312
where:
bonds (distance) C4'-P energy: -29.179
bonds (distance) P-C4' energy: -18.736
flat angles C4'-P-C4' energy: -26.227
flat angles P-C4'-P energy: -18.248
tors. eta vs tors. theta energy: -34.797
Dist. restrs. and SS energy: 1.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -446.971107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.971107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.381870 (E_RNA)
where:
Base-Base interactions energy: -304.683
where: short stacking energy: -112.456
Base-Backbone interact. energy: -0.418
local terms energy: -142.280777
where:
bonds (distance) C4'-P energy: -25.830
bonds (distance) P-C4' energy: -26.492
flat angles C4'-P-C4' energy: -34.841
flat angles P-C4'-P energy: -23.426
tors. eta vs tors. theta energy: -31.692
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: 9, replica: 5
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -450.045480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.045480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.179148 (E_RNA)
where:
Base-Base interactions energy: -296.634
where: short stacking energy: -115.052
Base-Backbone interact. energy: -0.427
local terms energy: -154.117918
where:
bonds (distance) C4'-P energy: -29.263
bonds (distance) P-C4' energy: -32.858
flat angles C4'-P-C4' energy: -33.272
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -36.156
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: 6
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -401.188960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.188960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.883851 (E_RNA)
where:
Base-Base interactions energy: -278.856
where: short stacking energy: -99.912
Base-Backbone interact. energy: -0.156
local terms energy: -122.871173
where:
bonds (distance) C4'-P energy: -31.184
bonds (distance) P-C4' energy: -30.206
flat angles C4'-P-C4' energy: -32.245
flat angles P-C4'-P energy: -8.805
tors. eta vs tors. theta energy: -20.430
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: 2
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -544.686788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.686788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.201111 (E_RNA)
where:
Base-Base interactions energy: -377.127
where: short stacking energy: -150.972
Base-Backbone interact. energy: -0.591
local terms energy: -167.483237
where:
bonds (distance) C4'-P energy: -30.982
bonds (distance) P-C4' energy: -31.127
flat angles C4'-P-C4' energy: -36.332
flat angles P-C4'-P energy: -27.331
tors. eta vs tors. theta energy: -41.712
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -534.184710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.184710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.742020 (E_RNA)
where:
Base-Base interactions energy: -368.851
where: short stacking energy: -151.511
Base-Backbone interact. energy: -1.101
local terms energy: -164.789653
where:
bonds (distance) C4'-P energy: -32.203
bonds (distance) P-C4' energy: -28.852
flat angles C4'-P-C4' energy: -37.469
flat angles P-C4'-P energy: -22.680
tors. eta vs tors. theta energy: -43.585
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: 3, replica: 7
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -524.277506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.277506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.983893 (E_RNA)
where:
Base-Base interactions energy: -360.947
where: short stacking energy: -144.740
Base-Backbone interact. energy: -0.404
local terms energy: -163.632669
where:
bonds (distance) C4'-P energy: -29.012
bonds (distance) P-C4' energy: -36.737
flat angles C4'-P-C4' energy: -37.695
flat angles P-C4'-P energy: -23.356
tors. eta vs tors. theta energy: -36.833
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: 4, replica: 10
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -490.988478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.988478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.097509 (E_RNA)
where:
Base-Base interactions energy: -327.678
where: short stacking energy: -133.003
Base-Backbone interact. energy: -1.066
local terms energy: -162.353668
where:
bonds (distance) C4'-P energy: -39.626
bonds (distance) P-C4' energy: -33.574
flat angles C4'-P-C4' energy: -27.734
flat angles P-C4'-P energy: -24.787
tors. eta vs tors. theta energy: -36.632
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: 433
Temperature: 1.100000
Total energy: -499.315952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.315952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.376839 (E_RNA)
where:
Base-Base interactions energy: -346.461
where: short stacking energy: -147.454
Base-Backbone interact. energy: 1.555
local terms energy: -154.470890
where:
bonds (distance) C4'-P energy: -31.872
bonds (distance) P-C4' energy: -23.258
flat angles C4'-P-C4' energy: -31.432
flat angles P-C4'-P energy: -27.589
tors. eta vs tors. theta energy: -40.319
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: 9
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -483.419691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.419691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.806127 (E_RNA)
where:
Base-Base interactions energy: -333.213
where: short stacking energy: -133.924
Base-Backbone interact. energy: 1.421
local terms energy: -152.014263
where:
bonds (distance) C4'-P energy: -31.814
bonds (distance) P-C4' energy: -29.446
flat angles C4'-P-C4' energy: -32.494
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -36.750
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: 8
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -449.681458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.681458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.555607 (E_RNA)
where:
Base-Base interactions energy: -312.982
where: short stacking energy: -125.599
Base-Backbone interact. energy: -1.635
local terms energy: -135.938671
where:
bonds (distance) C4'-P energy: -29.425
bonds (distance) P-C4' energy: -35.516
flat angles C4'-P-C4' energy: -27.269
flat angles P-C4'-P energy: -17.082
tors. eta vs tors. theta energy: -26.647
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -454.786144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.786144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.061006 (E_RNA)
where:
Base-Base interactions energy: -324.737
where: short stacking energy: -126.364
Base-Backbone interact. energy: -0.762
local terms energy: -129.561380
where:
bonds (distance) C4'-P energy: -29.587
bonds (distance) P-C4' energy: -24.548
flat angles C4'-P-C4' energy: -24.019
flat angles P-C4'-P energy: -21.488
tors. eta vs tors. theta energy: -29.920
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -428.251298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.251298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.865781 (E_RNA)
where:
Base-Base interactions energy: -310.479
where: short stacking energy: -114.824
Base-Backbone interact. energy: -0.229
local terms energy: -119.157666
where:
bonds (distance) C4'-P energy: -24.619
bonds (distance) P-C4' energy: -27.363
flat angles C4'-P-C4' energy: -26.077
flat angles P-C4'-P energy: -20.783
tors. eta vs tors. theta energy: -20.316
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -411.805336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.805336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.177482 (E_RNA)
where:
Base-Base interactions energy: -294.934
where: short stacking energy: -111.179
Base-Backbone interact. energy: -0.673
local terms energy: -116.570455
where:
bonds (distance) C4'-P energy: -26.224
bonds (distance) P-C4' energy: -27.893
flat angles C4'-P-C4' energy: -23.214
flat angles P-C4'-P energy: -13.268
tors. eta vs tors. theta energy: -25.971
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -543.090905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.090905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.893153 (E_RNA)
where:
Base-Base interactions energy: -375.623
where: short stacking energy: -160.838
Base-Backbone interact. energy: -0.711
local terms energy: -167.559216
where:
bonds (distance) C4'-P energy: -35.333
bonds (distance) P-C4' energy: -32.364
flat angles C4'-P-C4' energy: -39.646
flat angles P-C4'-P energy: -17.757
tors. eta vs tors. theta energy: -42.458
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: 2, replica: 2
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -524.516357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.516357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.751015 (E_RNA)
where:
Base-Base interactions energy: -361.881
where: short stacking energy: -146.868
Base-Backbone interact. energy: -0.521
local terms energy: -163.348378
where:
bonds (distance) C4'-P energy: -35.349
bonds (distance) P-C4' energy: -31.166
flat angles C4'-P-C4' energy: -34.365
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -39.512
Dist. restrs. and SS energy: 1.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -519.141011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.141011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.406286 (E_RNA)
where:
Base-Base interactions energy: -358.720
where: short stacking energy: -144.802
Base-Backbone interact. energy: -0.694
local terms energy: -159.991800
where:
bonds (distance) C4'-P energy: -27.166
bonds (distance) P-C4' energy: -34.217
flat angles C4'-P-C4' energy: -37.114
flat angles P-C4'-P energy: -18.639
tors. eta vs tors. theta energy: -42.855
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: 4, replica: 10
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -496.601243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.601243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.107443 (E_RNA)
where:
Base-Base interactions energy: -346.893
where: short stacking energy: -141.976
Base-Backbone interact. energy: 0.437
local terms energy: -150.650531
where:
bonds (distance) C4'-P energy: -33.426
bonds (distance) P-C4' energy: -27.733
flat angles C4'-P-C4' energy: -35.328
flat angles P-C4'-P energy: -15.057
tors. eta vs tors. theta energy: -39.106
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -503.456824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.456824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.787488 (E_RNA)
where:
Base-Base interactions energy: -357.746
where: short stacking energy: -150.219
Base-Backbone interact. energy: -1.185
local terms energy: -144.856582
where:
bonds (distance) C4'-P energy: -27.626
bonds (distance) P-C4' energy: -29.241
flat angles C4'-P-C4' energy: -27.282
flat angles P-C4'-P energy: -21.268
tors. eta vs tors. theta energy: -39.439
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: 4
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -489.588599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.588599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.052664 (E_RNA)
where:
Base-Base interactions energy: -343.979
where: short stacking energy: -134.998
Base-Backbone interact. energy: -1.298
local terms energy: -144.775974
where:
bonds (distance) C4'-P energy: -24.429
bonds (distance) P-C4' energy: -22.336
flat angles C4'-P-C4' energy: -34.643
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -41.583
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: 5
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -474.599411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.599411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.930604 (E_RNA)
where:
Base-Base interactions energy: -327.590
where: short stacking energy: -121.939
Base-Backbone interact. energy: -0.392
local terms energy: -146.948250
where:
bonds (distance) C4'-P energy: -28.572
bonds (distance) P-C4' energy: -29.237
flat angles C4'-P-C4' energy: -34.890
flat angles P-C4'-P energy: -20.411
tors. eta vs tors. theta energy: -33.838
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: 8
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -430.921234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.921234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.545457 (E_RNA)
where:
Base-Base interactions energy: -297.564
where: short stacking energy: -118.266
Base-Backbone interact. energy: 1.107
local terms energy: -135.088212
where:
bonds (distance) C4'-P energy: -30.746
bonds (distance) P-C4' energy: -32.105
flat angles C4'-P-C4' energy: -28.445
flat angles P-C4'-P energy: -16.456
tors. eta vs tors. theta energy: -27.336
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -429.810013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.810013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.782523 (E_RNA)
where:
Base-Base interactions energy: -297.160
where: short stacking energy: -119.079
Base-Backbone interact. energy: -0.417
local terms energy: -133.205624
where:
bonds (distance) C4'-P energy: -30.635
bonds (distance) P-C4' energy: -27.198
flat angles C4'-P-C4' energy: -28.054
flat angles P-C4'-P energy: -15.241
tors. eta vs tors. theta energy: -32.078
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -413.748445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.748445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.336715 (E_RNA)
where:
Base-Base interactions energy: -288.933
where: short stacking energy: -112.896
Base-Backbone interact. energy: 1.260
local terms energy: -127.663123
where:
bonds (distance) C4'-P energy: -20.985
bonds (distance) P-C4' energy: -31.129
flat angles C4'-P-C4' energy: -32.831
flat angles P-C4'-P energy: -18.199
tors. eta vs tors. theta energy: -24.520
Dist. restrs. and SS energy: 1.588 (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: 1
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -555.675578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.675578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.991652 (E_RNA)
where:
Base-Base interactions energy: -371.447
where: short stacking energy: -157.293
Base-Backbone interact. energy: -1.048
local terms energy: -183.496396
where:
bonds (distance) C4'-P energy: -35.868
bonds (distance) P-C4' energy: -39.625
flat angles C4'-P-C4' energy: -40.087
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -44.724
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: 7
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -525.221191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.221191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.540935 (E_RNA)
where:
Base-Base interactions energy: -368.504
where: short stacking energy: -147.002
Base-Backbone interact. energy: 4.487
local terms energy: -161.523953
where:
bonds (distance) C4'-P energy: -39.118
bonds (distance) P-C4' energy: -29.067
flat angles C4'-P-C4' energy: -30.047
flat angles P-C4'-P energy: -23.409
tors. eta vs tors. theta energy: -39.883
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: 2
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -513.658582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.658582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.723823 (E_RNA)
where:
Base-Base interactions energy: -360.947
where: short stacking energy: -145.057
Base-Backbone interact. energy: -1.525
local terms energy: -152.251585
where:
bonds (distance) C4'-P energy: -26.468
bonds (distance) P-C4' energy: -32.828
flat angles C4'-P-C4' energy: -37.209
flat angles P-C4'-P energy: -19.745
tors. eta vs tors. theta energy: -36.002
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -528.779103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.779103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.965480 (E_RNA)
where:
Base-Base interactions energy: -366.623
where: short stacking energy: -142.081
Base-Backbone interact. energy: -0.013
local terms energy: -162.330313
where:
bonds (distance) C4'-P energy: -32.314
bonds (distance) P-C4' energy: -26.371
flat angles C4'-P-C4' energy: -37.207
flat angles P-C4'-P energy: -25.779
tors. eta vs tors. theta energy: -40.659
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: 10
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -499.993095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.993095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.519256 (E_RNA)
where:
Base-Base interactions energy: -341.389
where: short stacking energy: -135.643
Base-Backbone interact. energy: -0.770
local terms energy: -158.360857
where:
bonds (distance) C4'-P energy: -32.812
bonds (distance) P-C4' energy: -33.220
flat angles C4'-P-C4' energy: -29.570
flat angles P-C4'-P energy: -19.457
tors. eta vs tors. theta energy: -43.303
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: 6, replica: 5
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -481.721943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.721943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.493183 (E_RNA)
where:
Base-Base interactions energy: -332.190
where: short stacking energy: -135.267
Base-Backbone interact. energy: -0.524
local terms energy: -149.779314
where:
bonds (distance) C4'-P energy: -28.763
bonds (distance) P-C4' energy: -36.048
flat angles C4'-P-C4' energy: -24.516
flat angles P-C4'-P energy: -20.341
tors. eta vs tors. theta energy: -40.111
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -494.019646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.019646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.205349 (E_RNA)
where:
Base-Base interactions energy: -338.768
where: short stacking energy: -133.236
Base-Backbone interact. energy: -0.146
local terms energy: -155.290896
where:
bonds (distance) C4'-P energy: -32.648
bonds (distance) P-C4' energy: -34.141
flat angles C4'-P-C4' energy: -26.896
flat angles P-C4'-P energy: -26.094
tors. eta vs tors. theta energy: -35.511
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: 6
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -454.928025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.928025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.376072 (E_RNA)
where:
Base-Base interactions energy: -318.238
where: short stacking energy: -125.716
Base-Backbone interact. energy: -1.449
local terms energy: -135.689288
where:
bonds (distance) C4'-P energy: -22.909
bonds (distance) P-C4' energy: -30.533
flat angles C4'-P-C4' energy: -33.379
flat angles P-C4'-P energy: -18.523
tors. eta vs tors. theta energy: -30.345
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: 9, replica: 8
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -440.649227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.649227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.026075 (E_RNA)
where:
Base-Base interactions energy: -308.985
where: short stacking energy: -119.676
Base-Backbone interact. energy: -1.031
local terms energy: -131.009563
where:
bonds (distance) C4'-P energy: -24.500
bonds (distance) P-C4' energy: -25.643
flat angles C4'-P-C4' energy: -34.636
flat angles P-C4'-P energy: -16.208
tors. eta vs tors. theta energy: -30.022
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: 3
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -408.337774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.337774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.096074 (E_RNA)
where:
Base-Base interactions energy: -293.339
where: short stacking energy: -114.421
Base-Backbone interact. energy: -0.416
local terms energy: -115.341080
where:
bonds (distance) C4'-P energy: -23.699
bonds (distance) P-C4' energy: -29.809
flat angles C4'-P-C4' energy: -21.074
flat angles P-C4'-P energy: -14.739
tors. eta vs tors. theta energy: -26.020
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -539.635881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.635881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.109021 (E_RNA)
where:
Base-Base interactions energy: -366.435
where: short stacking energy: -153.370
Base-Backbone interact. energy: -0.684
local terms energy: -172.989418
where:
bonds (distance) C4'-P energy: -37.737
bonds (distance) P-C4' energy: -32.608
flat angles C4'-P-C4' energy: -35.071
flat angles P-C4'-P energy: -21.743
tors. eta vs tors. theta energy: -45.831
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -529.168589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.168589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.491236 (E_RNA)
where:
Base-Base interactions energy: -359.418
where: short stacking energy: -141.743
Base-Backbone interact. energy: -3.445
local terms energy: -166.628826
where:
bonds (distance) C4'-P energy: -29.979
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -39.068
flat angles P-C4'-P energy: -28.809
tors. eta vs tors. theta energy: -40.682
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: 2
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -516.814915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.814915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.266837 (E_RNA)
where:
Base-Base interactions energy: -371.911
where: short stacking energy: -137.249
Base-Backbone interact. energy: -0.714
local terms energy: -144.641961
where:
bonds (distance) C4'-P energy: -30.918
bonds (distance) P-C4' energy: -30.954
flat angles C4'-P-C4' energy: -34.656
flat angles P-C4'-P energy: -16.478
tors. eta vs tors. theta energy: -31.635
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: 4, replica: 9
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -501.172785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.172785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.612439 (E_RNA)
where:
Base-Base interactions energy: -344.924
where: short stacking energy: -135.855
Base-Backbone interact. energy: -0.624
local terms energy: -156.064437
where:
bonds (distance) C4'-P energy: -32.731
bonds (distance) P-C4' energy: -31.043
flat angles C4'-P-C4' energy: -32.806
flat angles P-C4'-P energy: -22.993
tors. eta vs tors. theta energy: -36.492
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -503.645720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.645720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.957042 (E_RNA)
where:
Base-Base interactions energy: -358.219
where: short stacking energy: -145.422
Base-Backbone interact. energy: 1.376
local terms energy: -147.113673
where:
bonds (distance) C4'-P energy: -22.848
bonds (distance) P-C4' energy: -34.113
flat angles C4'-P-C4' energy: -29.948
flat angles P-C4'-P energy: -17.716
tors. eta vs tors. theta energy: -42.489
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: 5
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -483.089805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.089805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.905109 (E_RNA)
where:
Base-Base interactions energy: -330.190
where: short stacking energy: -127.700
Base-Backbone interact. energy: -0.082
local terms energy: -153.632844
where:
bonds (distance) C4'-P energy: -26.634
bonds (distance) P-C4' energy: -34.563
flat angles C4'-P-C4' energy: -28.932
flat angles P-C4'-P energy: -25.131
tors. eta vs tors. theta energy: -38.372
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: 7, replica: 6
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -449.839851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.839851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.542372 (E_RNA)
where:
Base-Base interactions energy: -318.017
where: short stacking energy: -127.502
Base-Backbone interact. energy: -1.563
local terms energy: -130.961721
where:
bonds (distance) C4'-P energy: -27.739
bonds (distance) P-C4' energy: -25.434
flat angles C4'-P-C4' energy: -31.654
flat angles P-C4'-P energy: -16.817
tors. eta vs tors. theta energy: -29.317
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: 4
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -461.661754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.661754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.227451 (E_RNA)
where:
Base-Base interactions energy: -327.405
where: short stacking energy: -130.147
Base-Backbone interact. energy: -0.335
local terms energy: -134.487406
where:
bonds (distance) C4'-P energy: -27.087
bonds (distance) P-C4' energy: -34.434
flat angles C4'-P-C4' energy: -24.021
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -30.806
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: 9, replica: 3
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -419.706601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.706601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.754656 (E_RNA)
where:
Base-Base interactions energy: -294.586
where: short stacking energy: -112.334
Base-Backbone interact. energy: -1.598
local terms energy: -125.570707
where:
bonds (distance) C4'-P energy: -22.201
bonds (distance) P-C4' energy: -31.287
flat angles C4'-P-C4' energy: -27.138
flat angles P-C4'-P energy: -16.927
tors. eta vs tors. theta energy: -28.017
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: 10, replica: 8
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -425.209009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.209009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.157564 (E_RNA)
where:
Base-Base interactions energy: -302.407
where: short stacking energy: -117.162
Base-Backbone interact. energy: -0.407
local terms energy: -123.343227
where:
bonds (distance) C4'-P energy: -17.033
bonds (distance) P-C4' energy: -22.059
flat angles C4'-P-C4' energy: -30.108
flat angles P-C4'-P energy: -23.721
tors. eta vs tors. theta energy: -30.423
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: 1
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -535.836565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.836565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.141001 (E_RNA)
where:
Base-Base interactions energy: -372.653
where: short stacking energy: -151.058
Base-Backbone interact. energy: -0.825
local terms energy: -162.663102
where:
bonds (distance) C4'-P energy: -28.547
bonds (distance) P-C4' energy: -35.719
flat angles C4'-P-C4' energy: -34.978
flat angles P-C4'-P energy: -21.616
tors. eta vs tors. theta energy: -41.802
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: 7
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -540.130073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.130073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.353592 (E_RNA)
where:
Base-Base interactions energy: -378.088
where: short stacking energy: -157.704
Base-Backbone interact. energy: 0.666
local terms energy: -162.931603
where:
bonds (distance) C4'-P energy: -36.654
bonds (distance) P-C4' energy: -32.919
flat angles C4'-P-C4' energy: -27.879
flat angles P-C4'-P energy: -20.413
tors. eta vs tors. theta energy: -45.067
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: 2
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -503.872083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.872083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.101097 (E_RNA)
where:
Base-Base interactions energy: -349.477
where: short stacking energy: -134.227
Base-Backbone interact. energy: -0.328
local terms energy: -154.296239
where:
bonds (distance) C4'-P energy: -31.503
bonds (distance) P-C4' energy: -28.396
flat angles C4'-P-C4' energy: -33.108
flat angles P-C4'-P energy: -22.052
tors. eta vs tors. theta energy: -39.238
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: 10
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -510.908217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.908217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.020837 (E_RNA)
where:
Base-Base interactions energy: -363.038
where: short stacking energy: -145.630
Base-Backbone interact. energy: -0.983
local terms energy: -148.000547
where:
bonds (distance) C4'-P energy: -23.212
bonds (distance) P-C4' energy: -31.259
flat angles C4'-P-C4' energy: -29.740
flat angles P-C4'-P energy: -22.422
tors. eta vs tors. theta energy: -41.368
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -480.722849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.722849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.209902 (E_RNA)
where:
Base-Base interactions energy: -330.178
where: short stacking energy: -132.144
Base-Backbone interact. energy: -0.412
local terms energy: -150.619997
where:
bonds (distance) C4'-P energy: -32.722
bonds (distance) P-C4' energy: -25.751
flat angles C4'-P-C4' energy: -32.327
flat angles P-C4'-P energy: -21.828
tors. eta vs tors. theta energy: -37.992
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: 6, replica: 6
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -450.998318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.998318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.147192 (E_RNA)
where:
Base-Base interactions energy: -304.895
where: short stacking energy: -113.199
Base-Backbone interact. energy: -1.090
local terms energy: -148.161922
where:
bonds (distance) C4'-P energy: -25.031
bonds (distance) P-C4' energy: -35.232
flat angles C4'-P-C4' energy: -36.745
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -28.826
Dist. restrs. and SS energy: 3.149 (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: 5
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -487.389973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.389973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.724710 (E_RNA)
where:
Base-Base interactions energy: -337.789
where: short stacking energy: -131.081
Base-Backbone interact. energy: 1.290
local terms energy: -151.225537
where:
bonds (distance) C4'-P energy: -31.298
bonds (distance) P-C4' energy: -28.493
flat angles C4'-P-C4' energy: -30.010
flat angles P-C4'-P energy: -22.933
tors. eta vs tors. theta energy: -38.491
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: 4
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -455.448970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.448970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.085178 (E_RNA)
where:
Base-Base interactions energy: -316.256
where: short stacking energy: -131.096
Base-Backbone interact. energy: -1.168
local terms energy: -138.661070
where:
bonds (distance) C4'-P energy: -24.617
bonds (distance) P-C4' energy: -30.584
flat angles C4'-P-C4' energy: -28.067
flat angles P-C4'-P energy: -20.209
tors. eta vs tors. theta energy: -35.184
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: 9, replica: 3
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -420.957523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.957523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.888492 (E_RNA)
where:
Base-Base interactions energy: -291.680
where: short stacking energy: -106.209
Base-Backbone interact. energy: 0.971
local terms energy: -132.179938
where:
bonds (distance) C4'-P energy: -25.368
bonds (distance) P-C4' energy: -33.923
flat angles C4'-P-C4' energy: -28.042
flat angles P-C4'-P energy: -17.421
tors. eta vs tors. theta energy: -27.426
Dist. restrs. and SS energy: 1.931 (S_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: 437
Temperature: 1.350000
Total energy: -393.157366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.157366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.574462 (E_RNA)
where:
Base-Base interactions energy: -283.871
where: short stacking energy: -101.625
Base-Backbone interact. energy: -0.410
local terms energy: -110.293915
where:
bonds (distance) C4'-P energy: -17.561
bonds (distance) P-C4' energy: -22.217
flat angles C4'-P-C4' energy: -31.492
flat angles P-C4'-P energy: -17.437
tors. eta vs tors. theta energy: -21.586
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: 1, replica: 1
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -550.204956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.204956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.851786 (E_RNA)
where:
Base-Base interactions energy: -365.590
where: short stacking energy: -152.180
Base-Backbone interact. energy: -3.425
local terms energy: -181.836688
where:
bonds (distance) C4'-P energy: -35.910
bonds (distance) P-C4' energy: -32.786
flat angles C4'-P-C4' energy: -37.395
flat angles P-C4'-P energy: -29.828
tors. eta vs tors. theta energy: -45.917
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: 2, replica: 7
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -529.919635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.919635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.694392 (E_RNA)
where:
Base-Base interactions energy: -369.199
where: short stacking energy: -154.989
Base-Backbone interact. energy: 0.657
local terms energy: -162.152841
where:
bonds (distance) C4'-P energy: -25.537
bonds (distance) P-C4' energy: -34.056
flat angles C4'-P-C4' energy: -38.695
flat angles P-C4'-P energy: -20.472
tors. eta vs tors. theta energy: -43.393
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: 3, replica: 10
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -524.020509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.020509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.781399 (E_RNA)
where:
Base-Base interactions energy: -361.000
where: short stacking energy: -145.624
Base-Backbone interact. energy: -0.300
local terms energy: -163.481740
where:
bonds (distance) C4'-P energy: -28.265
bonds (distance) P-C4' energy: -37.316
flat angles C4'-P-C4' energy: -29.547
flat angles P-C4'-P energy: -24.730
tors. eta vs tors. theta energy: -43.624
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: 4, replica: 2
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -472.919677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.919677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.332618 (E_RNA)
where:
Base-Base interactions energy: -329.374
where: short stacking energy: -128.063
Base-Backbone interact. energy: -0.869
local terms energy: -143.089374
where:
bonds (distance) C4'-P energy: -28.743
bonds (distance) P-C4' energy: -31.803
flat angles C4'-P-C4' energy: -25.163
flat angles P-C4'-P energy: -21.881
tors. eta vs tors. theta energy: -35.500
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: 6
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -474.229055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.229055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.616429 (E_RNA)
where:
Base-Base interactions energy: -329.437
where: short stacking energy: -135.317
Base-Backbone interact. energy: 1.530
local terms energy: -146.710361
where:
bonds (distance) C4'-P energy: -20.766
bonds (distance) P-C4' energy: -33.006
flat angles C4'-P-C4' energy: -32.057
flat angles P-C4'-P energy: -24.118
tors. eta vs tors. theta energy: -36.763
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: 9
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -477.766026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.766026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.912124 (E_RNA)
where:
Base-Base interactions energy: -338.521
where: short stacking energy: -136.677
Base-Backbone interact. energy: 1.168
local terms energy: -140.559362
where:
bonds (distance) C4'-P energy: -33.323
bonds (distance) P-C4' energy: -23.587
flat angles C4'-P-C4' energy: -29.545
flat angles P-C4'-P energy: -21.091
tors. eta vs tors. theta energy: -33.013
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: 4
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -462.990522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.990522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.500227 (E_RNA)
where:
Base-Base interactions energy: -315.929
where: short stacking energy: -126.479
Base-Backbone interact. energy: 0.416
local terms energy: -147.986478
where:
bonds (distance) C4'-P energy: -38.323
bonds (distance) P-C4' energy: -25.947
flat angles C4'-P-C4' energy: -25.449
flat angles P-C4'-P energy: -20.459
tors. eta vs tors. theta energy: -37.808
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: 5
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -457.289025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.289025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.712546 (E_RNA)
where:
Base-Base interactions energy: -326.042
where: short stacking energy: -124.701
Base-Backbone interact. energy: 0.912
local terms energy: -132.582952
where:
bonds (distance) C4'-P energy: -14.517
bonds (distance) P-C4' energy: -28.267
flat angles C4'-P-C4' energy: -31.685
flat angles P-C4'-P energy: -22.905
tors. eta vs tors. theta energy: -35.209
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: 8
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -438.338333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.338333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.059006 (E_RNA)
where:
Base-Base interactions energy: -303.923
where: short stacking energy: -114.576
Base-Backbone interact. energy: 0.082
local terms energy: -135.218152
where:
bonds (distance) C4'-P energy: -26.535
bonds (distance) P-C4' energy: -26.179
flat angles C4'-P-C4' energy: -33.305
flat angles P-C4'-P energy: -19.753
tors. eta vs tors. theta energy: -29.447
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -433.061449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.061449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.689587 (E_RNA)
where:
Base-Base interactions energy: -300.033
where: short stacking energy: -113.067
Base-Backbone interact. energy: 1.888
local terms energy: -135.544457
where:
bonds (distance) C4'-P energy: -23.868
bonds (distance) P-C4' energy: -28.268
flat angles C4'-P-C4' energy: -31.247
flat angles P-C4'-P energy: -23.336
tors. eta vs tors. theta energy: -28.826
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: 1, replica: 1
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -548.066074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.066074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.902049 (E_RNA)
where:
Base-Base interactions energy: -385.569
where: short stacking energy: -141.112
Base-Backbone interact. energy: -0.764
local terms energy: -162.569484
where:
bonds (distance) C4'-P energy: -37.147
bonds (distance) P-C4' energy: -33.263
flat angles C4'-P-C4' energy: -31.060
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -38.017
Dist. restrs. and SS energy: 0.836 (S_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: 439
Temperature: 0.950000
Total energy: -540.945113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.945113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.754108 (E_RNA)
where:
Base-Base interactions energy: -367.405
where: short stacking energy: -144.506
Base-Backbone interact. energy: -0.432
local terms energy: -174.916691
where:
bonds (distance) C4'-P energy: -32.564
bonds (distance) P-C4' energy: -37.477
flat angles C4'-P-C4' energy: -37.171
flat angles P-C4'-P energy: -23.129
tors. eta vs tors. theta energy: -44.576
Dist. restrs. and SS energy: 1.809 (S_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: -520.896393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.896393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.481276 (E_RNA)
where:
Base-Base interactions energy: -359.659
where: short stacking energy: -154.726
Base-Backbone interact. energy: -1.094
local terms energy: -160.728305
where:
bonds (distance) C4'-P energy: -32.805
bonds (distance) P-C4' energy: -29.653
flat angles C4'-P-C4' energy: -32.473
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -44.124
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -494.681813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.681813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.093366 (E_RNA)
where:
Base-Base interactions energy: -349.334
where: short stacking energy: -134.703
Base-Backbone interact. energy: -0.923
local terms energy: -144.836046
where:
bonds (distance) C4'-P energy: -24.454
bonds (distance) P-C4' energy: -34.993
flat angles C4'-P-C4' energy: -28.445
flat angles P-C4'-P energy: -21.381
tors. eta vs tors. theta energy: -35.563
Dist. restrs. and SS energy: 0.412 (S_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: 439
Temperature: 1.100000
Total energy: -452.395058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.395058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.875692 (E_RNA)
where:
Base-Base interactions energy: -307.119
where: short stacking energy: -115.839
Base-Backbone interact. energy: 2.476
local terms energy: -148.232847
where:
bonds (distance) C4'-P energy: -35.285
bonds (distance) P-C4' energy: -30.059
flat angles C4'-P-C4' energy: -30.936
flat angles P-C4'-P energy: -24.736
tors. eta vs tors. theta energy: -27.217
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: 6, replica: 9
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -482.254694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.254694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.419484 (E_RNA)
where:
Base-Base interactions energy: -326.069
where: short stacking energy: -131.559
Base-Backbone interact. energy: -1.258
local terms energy: -155.092192
where:
bonds (distance) C4'-P energy: -31.409
bonds (distance) P-C4' energy: -31.573
flat angles C4'-P-C4' energy: -35.866
flat angles P-C4'-P energy: -22.067
tors. eta vs tors. theta energy: -34.178
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -470.124051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.124051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.374185 (E_RNA)
where:
Base-Base interactions energy: -324.235
where: short stacking energy: -128.646
Base-Backbone interact. energy: 2.491
local terms energy: -148.630324
where:
bonds (distance) C4'-P energy: -34.545
bonds (distance) P-C4' energy: -22.924
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -27.564
tors. eta vs tors. theta energy: -31.662
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -464.690473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.690473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.852453 (E_RNA)
where:
Base-Base interactions energy: -327.357
where: short stacking energy: -137.854
Base-Backbone interact. energy: -1.004
local terms energy: -137.490954
where:
bonds (distance) C4'-P energy: -21.854
bonds (distance) P-C4' energy: -29.646
flat angles C4'-P-C4' energy: -28.691
flat angles P-C4'-P energy: -20.142
tors. eta vs tors. theta energy: -37.158
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: 9, replica: 8
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -435.131904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.131904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.033513 (E_RNA)
where:
Base-Base interactions energy: -305.865
where: short stacking energy: -111.327
Base-Backbone interact. energy: -0.656
local terms energy: -129.513168
where:
bonds (distance) C4'-P energy: -29.541
bonds (distance) P-C4' energy: -21.981
flat angles C4'-P-C4' energy: -28.706
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: -29.449
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -463.045614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.045614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.860588 (E_RNA)
where:
Base-Base interactions energy: -334.591
where: short stacking energy: -139.833
Base-Backbone interact. energy: -0.446
local terms energy: -128.823185
where:
bonds (distance) C4'-P energy: -23.241
bonds (distance) P-C4' energy: -30.813
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -3.060
tors. eta vs tors. theta energy: -39.573
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: 1, replica: 1
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -550.444577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.444577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.433518 (E_RNA)
where:
Base-Base interactions energy: -373.334
where: short stacking energy: -156.031
Base-Backbone interact. energy: -0.449
local terms energy: -177.650701
where:
bonds (distance) C4'-P energy: -34.297
bonds (distance) P-C4' energy: -35.050
flat angles C4'-P-C4' energy: -37.663
flat angles P-C4'-P energy: -28.106
tors. eta vs tors. theta energy: -42.535
Dist. restrs. and SS energy: 0.989 (S_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: 440
Temperature: 0.950000
Total energy: -541.491706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.491706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.045695 (E_RNA)
where:
Base-Base interactions energy: -360.771
where: short stacking energy: -151.814
Base-Backbone interact. energy: -0.934
local terms energy: -180.341319
where:
bonds (distance) C4'-P energy: -36.561
bonds (distance) P-C4' energy: -34.407
flat angles C4'-P-C4' energy: -38.032
flat angles P-C4'-P energy: -24.388
tors. eta vs tors. theta energy: -46.953
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: 3, replica: 7
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -502.535339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.535339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.727503 (E_RNA)
where:
Base-Base interactions energy: -350.501
where: short stacking energy: -137.144
Base-Backbone interact. energy: -0.594
local terms energy: -151.632506
where:
bonds (distance) C4'-P energy: -28.913
bonds (distance) P-C4' energy: -32.766
flat angles C4'-P-C4' energy: -33.050
flat angles P-C4'-P energy: -17.383
tors. eta vs tors. theta energy: -39.520
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -510.143719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.143719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.616849 (E_RNA)
where:
Base-Base interactions energy: -365.271
where: short stacking energy: -145.164
Base-Backbone interact. energy: 0.868
local terms energy: -146.213323
where:
bonds (distance) C4'-P energy: -32.557
bonds (distance) P-C4' energy: -31.244
flat angles C4'-P-C4' energy: -29.549
flat angles P-C4'-P energy: -16.162
tors. eta vs tors. theta energy: -36.702
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: 9
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -491.362831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.362831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.586347 (E_RNA)
where:
Base-Base interactions energy: -343.677
where: short stacking energy: -129.794
Base-Backbone interact. energy: -1.363
local terms energy: -146.547222
where:
bonds (distance) C4'-P energy: -22.228
bonds (distance) P-C4' energy: -36.318
flat angles C4'-P-C4' energy: -28.714
flat angles P-C4'-P energy: -23.683
tors. eta vs tors. theta energy: -35.604
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: 6
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -477.071713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.071713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.804755 (E_RNA)
where:
Base-Base interactions energy: -331.195
where: short stacking energy: -124.012
Base-Backbone interact. energy: -0.708
local terms energy: -145.901705
where:
bonds (distance) C4'-P energy: -24.896
bonds (distance) P-C4' energy: -31.855
flat angles C4'-P-C4' energy: -33.381
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -34.348
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -471.925070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.925070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.897540 (E_RNA)
where:
Base-Base interactions energy: -328.239
where: short stacking energy: -127.650
Base-Backbone interact. energy: -1.384
local terms energy: -143.275400
where:
bonds (distance) C4'-P energy: -31.461
bonds (distance) P-C4' energy: -31.235
flat angles C4'-P-C4' energy: -29.947
flat angles P-C4'-P energy: -15.389
tors. eta vs tors. theta energy: -35.242
Dist. restrs. and SS energy: 0.972 (S_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: 440
Temperature: 1.250000
Total energy: -460.967728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.967728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.150928 (E_RNA)
where:
Base-Base interactions energy: -312.684
where: short stacking energy: -125.966
Base-Backbone interact. energy: 0.184
local terms energy: -148.651819
where:
bonds (distance) C4'-P energy: -30.467
bonds (distance) P-C4' energy: -30.217
flat angles C4'-P-C4' energy: -27.914
flat angles P-C4'-P energy: -18.364
tors. eta vs tors. theta energy: -41.690
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: 9, replica: 3
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -424.120052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.120052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.686141 (E_RNA)
where:
Base-Base interactions energy: -302.598
where: short stacking energy: -109.230
Base-Backbone interact. energy: 2.767
local terms energy: -124.855403
where:
bonds (distance) C4'-P energy: -25.758
bonds (distance) P-C4' energy: -22.180
flat angles C4'-P-C4' energy: -25.463
flat angles P-C4'-P energy: -11.457
tors. eta vs tors. theta energy: -39.998
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: 10, replica: 8
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -408.306943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.306943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.049978 (E_RNA)
where:
Base-Base interactions energy: -283.914
where: short stacking energy: -110.802
Base-Backbone interact. energy: 0.325
local terms energy: -125.460609
where:
bonds (distance) C4'-P energy: -12.817
bonds (distance) P-C4' energy: -31.546
flat angles C4'-P-C4' energy: -29.814
flat angles P-C4'-P energy: -19.850
tors. eta vs tors. theta energy: -31.434
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: 1, replica: 1
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -538.866993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.866993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.458903 (E_RNA)
where:
Base-Base interactions energy: -369.913
where: short stacking energy: -148.874
Base-Backbone interact. energy: -1.289
local terms energy: -168.256836
where:
bonds (distance) C4'-P energy: -29.740
bonds (distance) P-C4' energy: -38.364
flat angles C4'-P-C4' energy: -37.534
flat angles P-C4'-P energy: -18.287
tors. eta vs tors. theta energy: -44.333
Dist. restrs. and SS energy: 0.592 (S_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: 441
Temperature: 0.950000
Total energy: -538.392693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.392693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.871027 (E_RNA)
where:
Base-Base interactions energy: -371.269
where: short stacking energy: -157.953
Base-Backbone interact. energy: -1.551
local terms energy: -166.050815
where:
bonds (distance) C4'-P energy: -27.680
bonds (distance) P-C4' energy: -33.211
flat angles C4'-P-C4' energy: -38.863
flat angles P-C4'-P energy: -21.702
tors. eta vs tors. theta energy: -44.595
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: 7
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -496.366921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.366921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.767825 (E_RNA)
where:
Base-Base interactions energy: -344.720
where: short stacking energy: -134.373
Base-Backbone interact. energy: 0.144
local terms energy: -152.191581
where:
bonds (distance) C4'-P energy: -30.951
bonds (distance) P-C4' energy: -29.054
flat angles C4'-P-C4' energy: -37.968
flat angles P-C4'-P energy: -21.858
tors. eta vs tors. theta energy: -32.360
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: 2
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -509.366641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.366641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.136724 (E_RNA)
where:
Base-Base interactions energy: -349.800
where: short stacking energy: -137.851
Base-Backbone interact. energy: 0.503
local terms energy: -160.839151
where:
bonds (distance) C4'-P energy: -30.948
bonds (distance) P-C4' energy: -33.779
flat angles C4'-P-C4' energy: -31.050
flat angles P-C4'-P energy: -25.091
tors. eta vs tors. theta energy: -39.971
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: 5, replica: 9
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -488.004901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.004901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.280778 (E_RNA)
where:
Base-Base interactions energy: -332.375
where: short stacking energy: -128.733
Base-Backbone interact. energy: 1.325
local terms energy: -157.230788
where:
bonds (distance) C4'-P energy: -31.918
bonds (distance) P-C4' energy: -30.242
flat angles C4'-P-C4' energy: -35.805
flat angles P-C4'-P energy: -21.790
tors. eta vs tors. theta energy: -37.475
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -487.059910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.059910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.531093 (E_RNA)
where:
Base-Base interactions energy: -333.708
where: short stacking energy: -131.159
Base-Backbone interact. energy: -0.105
local terms energy: -154.717931
where:
bonds (distance) C4'-P energy: -31.630
bonds (distance) P-C4' energy: -31.208
flat angles C4'-P-C4' energy: -31.950
flat angles P-C4'-P energy: -23.657
tors. eta vs tors. theta energy: -36.273
Dist. restrs. and SS energy: 1.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -461.905154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.905154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.127113 (E_RNA)
where:
Base-Base interactions energy: -324.873
where: short stacking energy: -127.911
Base-Backbone interact. energy: -0.737
local terms energy: -136.517277
where:
bonds (distance) C4'-P energy: -23.098
bonds (distance) P-C4' energy: -35.098
flat angles C4'-P-C4' energy: -30.793
flat angles P-C4'-P energy: -12.096
tors. eta vs tors. theta energy: -35.432
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: 4
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -479.524835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.524835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.198876 (E_RNA)
where:
Base-Base interactions energy: -326.149
where: short stacking energy: -130.194
Base-Backbone interact. energy: -0.126
local terms energy: -153.923188
where:
bonds (distance) C4'-P energy: -26.308
bonds (distance) P-C4' energy: -30.818
flat angles C4'-P-C4' energy: -30.753
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -42.504
Dist. restrs. and SS energy: 0.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -428.458497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.458497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.192977 (E_RNA)
where:
Base-Base interactions energy: -302.420
where: short stacking energy: -112.142
Base-Backbone interact. energy: 0.105
local terms energy: -126.878453
where:
bonds (distance) C4'-P energy: -29.516
bonds (distance) P-C4' energy: -19.542
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -19.225
tors. eta vs tors. theta energy: -28.631
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: 10, replica: 8
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -410.443160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.443160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.985056 (E_RNA)
where:
Base-Base interactions energy: -289.291
where: short stacking energy: -107.102
Base-Backbone interact. energy: -0.952
local terms energy: -120.742241
where:
bonds (distance) C4'-P energy: -31.617
bonds (distance) P-C4' energy: -29.708
flat angles C4'-P-C4' energy: -28.003
flat angles P-C4'-P energy: -11.391
tors. eta vs tors. theta energy: -20.023
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -551.467437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.467437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.142327 (E_RNA)
where:
Base-Base interactions energy: -396.200
where: short stacking energy: -154.618
Base-Backbone interact. energy: 0.342
local terms energy: -156.284290
where:
bonds (distance) C4'-P energy: -24.976
bonds (distance) P-C4' energy: -32.202
flat angles C4'-P-C4' energy: -35.247
flat angles P-C4'-P energy: -20.158
tors. eta vs tors. theta energy: -43.703
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: 2, replica: 10
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -533.919484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.919484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.584008 (E_RNA)
where:
Base-Base interactions energy: -364.304
where: short stacking energy: -140.208
Base-Backbone interact. energy: -0.979
local terms energy: -169.300679
where:
bonds (distance) C4'-P energy: -29.212
bonds (distance) P-C4' energy: -36.156
flat angles C4'-P-C4' energy: -37.864
flat angles P-C4'-P energy: -23.412
tors. eta vs tors. theta energy: -42.656
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: 3, replica: 2
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -516.762059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.762059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.252216 (E_RNA)
where:
Base-Base interactions energy: -361.913
where: short stacking energy: -137.395
Base-Backbone interact. energy: -1.650
local terms energy: -153.688648
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -31.688
flat angles C4'-P-C4' energy: -30.732
flat angles P-C4'-P energy: -23.979
tors. eta vs tors. theta energy: -38.620
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -485.128843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.128843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.493047 (E_RNA)
where:
Base-Base interactions energy: -342.305
where: short stacking energy: -134.802
Base-Backbone interact. energy: -0.361
local terms energy: -142.826734
where:
bonds (distance) C4'-P energy: -34.160
bonds (distance) P-C4' energy: -33.659
flat angles C4'-P-C4' energy: -29.912
flat angles P-C4'-P energy: -12.978
tors. eta vs tors. theta energy: -32.118
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: 5, replica: 5
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -476.169882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.169882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.837146 (E_RNA)
where:
Base-Base interactions energy: -335.973
where: short stacking energy: -132.253
Base-Backbone interact. energy: -0.792
local terms energy: -141.072218
where:
bonds (distance) C4'-P energy: -32.738
bonds (distance) P-C4' energy: -22.988
flat angles C4'-P-C4' energy: -35.987
flat angles P-C4'-P energy: -18.650
tors. eta vs tors. theta energy: -30.710
Dist. restrs. and SS energy: 1.667 (S_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: 442
Temperature: 1.150000
Total energy: -461.352131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.352131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.579811 (E_RNA)
where:
Base-Base interactions energy: -312.208
where: short stacking energy: -114.333
Base-Backbone interact. energy: -0.135
local terms energy: -149.237001
where:
bonds (distance) C4'-P energy: -30.200
bonds (distance) P-C4' energy: -32.120
flat angles C4'-P-C4' energy: -30.738
flat angles P-C4'-P energy: -18.886
tors. eta vs tors. theta energy: -37.293
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -466.363918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.363918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.664483 (E_RNA)
where:
Base-Base interactions energy: -313.841
where: short stacking energy: -128.358
Base-Backbone interact. energy: -0.804
local terms energy: -152.018722
where:
bonds (distance) C4'-P energy: -35.111
bonds (distance) P-C4' energy: -28.554
flat angles C4'-P-C4' energy: -34.764
flat angles P-C4'-P energy: -22.672
tors. eta vs tors. theta energy: -30.918
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -465.062578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.062578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.144302 (E_RNA)
where:
Base-Base interactions energy: -331.523
where: short stacking energy: -134.369
Base-Backbone interact. energy: -0.299
local terms energy: -133.322761
where:
bonds (distance) C4'-P energy: -28.810
bonds (distance) P-C4' energy: -26.368
flat angles C4'-P-C4' energy: -30.886
flat angles P-C4'-P energy: -15.778
tors. eta vs tors. theta energy: -31.481
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: 8
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -447.867356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.867356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.843053 (E_RNA)
where:
Base-Base interactions energy: -310.159
where: short stacking energy: -113.803
Base-Backbone interact. energy: -0.397
local terms energy: -138.286691
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -33.094
flat angles C4'-P-C4' energy: -29.231
flat angles P-C4'-P energy: -21.672
tors. eta vs tors. theta energy: -27.371
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -418.163920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.163920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.272110 (E_RNA)
where:
Base-Base interactions energy: -287.291
where: short stacking energy: -109.246
Base-Backbone interact. energy: -0.705
local terms energy: -131.276009
where:
bonds (distance) C4'-P energy: -26.868
bonds (distance) P-C4' energy: -26.099
flat angles C4'-P-C4' energy: -28.822
flat angles P-C4'-P energy: -16.691
tors. eta vs tors. theta energy: -32.796
Dist. restrs. and SS energy: 1.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -544.405112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.405112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.959171 (E_RNA)
where:
Base-Base interactions energy: -376.895
where: short stacking energy: -143.119
Base-Backbone interact. energy: -1.184
local terms energy: -166.879448
where:
bonds (distance) C4'-P energy: -34.420
bonds (distance) P-C4' energy: -32.064
flat angles C4'-P-C4' energy: -31.042
flat angles P-C4'-P energy: -25.412
tors. eta vs tors. theta energy: -43.942
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: 10
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -535.559419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.559419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.791339 (E_RNA)
where:
Base-Base interactions energy: -374.937
where: short stacking energy: -164.100
Base-Backbone interact. energy: -0.597
local terms energy: -160.257097
where:
bonds (distance) C4'-P energy: -31.906
bonds (distance) P-C4' energy: -29.186
flat angles C4'-P-C4' energy: -34.855
flat angles P-C4'-P energy: -16.861
tors. eta vs tors. theta energy: -47.449
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: 3, replica: 2
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -523.170907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.170907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.670277 (E_RNA)
where:
Base-Base interactions energy: -372.673
where: short stacking energy: -150.523
Base-Backbone interact. energy: -0.337
local terms energy: -150.660333
where:
bonds (distance) C4'-P energy: -23.963
bonds (distance) P-C4' energy: -31.667
flat angles C4'-P-C4' energy: -35.550
flat angles P-C4'-P energy: -23.117
tors. eta vs tors. theta energy: -36.364
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: 4, replica: 7
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -492.068078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.068078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.412614 (E_RNA)
where:
Base-Base interactions energy: -345.737
where: short stacking energy: -129.580
Base-Backbone interact. energy: -0.152
local terms energy: -147.523245
where:
bonds (distance) C4'-P energy: -29.223
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -30.870
flat angles P-C4'-P energy: -24.755
tors. eta vs tors. theta energy: -37.637
Dist. restrs. and SS energy: 1.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -490.412650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.412650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.177710 (E_RNA)
where:
Base-Base interactions energy: -347.545
where: short stacking energy: -134.726
Base-Backbone interact. energy: 2.582
local terms energy: -146.214322
where:
bonds (distance) C4'-P energy: -27.020
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -33.122
flat angles P-C4'-P energy: -21.208
tors. eta vs tors. theta energy: -37.428
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: 6, replica: 6
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -479.024699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.024699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.628276 (E_RNA)
where:
Base-Base interactions energy: -330.985
where: short stacking energy: -133.670
Base-Backbone interact. energy: 2.142
local terms energy: -150.785123
where:
bonds (distance) C4'-P energy: -26.124
bonds (distance) P-C4' energy: -33.454
flat angles C4'-P-C4' energy: -30.325
flat angles P-C4'-P energy: -25.167
tors. eta vs tors. theta energy: -35.715
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: 7, replica: 9
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -467.642337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.642337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.086514 (E_RNA)
where:
Base-Base interactions energy: -328.075
where: short stacking energy: -132.341
Base-Backbone interact. energy: 0.899
local terms energy: -140.910294
where:
bonds (distance) C4'-P energy: -24.545
bonds (distance) P-C4' energy: -26.712
flat angles C4'-P-C4' energy: -30.615
flat angles P-C4'-P energy: -23.846
tors. eta vs tors. theta energy: -35.193
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: 8, replica: 8
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -465.008196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.008196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.532445 (E_RNA)
where:
Base-Base interactions energy: -318.168
where: short stacking energy: -133.449
Base-Backbone interact. energy: -0.055
local terms energy: -147.309081
where:
bonds (distance) C4'-P energy: -33.184
bonds (distance) P-C4' energy: -31.929
flat angles C4'-P-C4' energy: -28.554
flat angles P-C4'-P energy: -19.331
tors. eta vs tors. theta energy: -34.311
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -440.952795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.952795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.623003 (E_RNA)
where:
Base-Base interactions energy: -300.272
where: short stacking energy: -108.621
Base-Backbone interact. energy: -0.507
local terms energy: -140.843901
where:
bonds (distance) C4'-P energy: -26.063
bonds (distance) P-C4' energy: -31.185
flat angles C4'-P-C4' energy: -27.128
flat angles P-C4'-P energy: -23.445
tors. eta vs tors. theta energy: -33.022
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: 10, replica: 3
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -427.365282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.365282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.032067 (E_RNA)
where:
Base-Base interactions energy: -298.021
where: short stacking energy: -118.503
Base-Backbone interact. energy: -0.932
local terms energy: -131.078934
where:
bonds (distance) C4'-P energy: -23.429
bonds (distance) P-C4' energy: -25.944
flat angles C4'-P-C4' energy: -29.476
flat angles P-C4'-P energy: -18.896
tors. eta vs tors. theta energy: -33.334
Dist. restrs. and SS energy: 2.667 (S_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: 444
Temperature: 0.900000
Total energy: -554.348246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.348246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.813078 (E_RNA)
where:
Base-Base interactions energy: -382.848
where: short stacking energy: -158.707
Base-Backbone interact. energy: -1.096
local terms energy: -170.869574
where:
bonds (distance) C4'-P energy: -34.614
bonds (distance) P-C4' energy: -36.229
flat angles C4'-P-C4' energy: -34.776
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -47.338
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -531.551730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.551730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.766835 (E_RNA)
where:
Base-Base interactions energy: -367.838
where: short stacking energy: -145.515
Base-Backbone interact. energy: -1.127
local terms energy: -162.801919
where:
bonds (distance) C4'-P energy: -30.532
bonds (distance) P-C4' energy: -33.078
flat angles C4'-P-C4' energy: -38.653
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -42.592
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -511.345763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.345763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.074727 (E_RNA)
where:
Base-Base interactions energy: -349.714
where: short stacking energy: -144.394
Base-Backbone interact. energy: -0.316
local terms energy: -164.044495
where:
bonds (distance) C4'-P energy: -29.377
bonds (distance) P-C4' energy: -34.856
flat angles C4'-P-C4' energy: -34.769
flat angles P-C4'-P energy: -26.142
tors. eta vs tors. theta energy: -38.900
Dist. restrs. and SS energy: 2.729 (S_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: 444
Temperature: 1.050000
Total energy: -511.320999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.320999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.628749 (E_RNA)
where:
Base-Base interactions energy: -345.797
where: short stacking energy: -138.851
Base-Backbone interact. energy: -1.827
local terms energy: -164.004483
where:
bonds (distance) C4'-P energy: -33.616
bonds (distance) P-C4' energy: -31.509
flat angles C4'-P-C4' energy: -37.719
flat angles P-C4'-P energy: -21.784
tors. eta vs tors. theta energy: -39.376
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: 6
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -479.053256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.053256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.264918 (E_RNA)
where:
Base-Base interactions energy: -341.591
where: short stacking energy: -133.752
Base-Backbone interact. energy: -1.123
local terms energy: -137.551194
where:
bonds (distance) C4'-P energy: -22.367
bonds (distance) P-C4' energy: -28.637
flat angles C4'-P-C4' energy: -33.848
flat angles P-C4'-P energy: -19.071
tors. eta vs tors. theta energy: -33.628
Dist. restrs. and SS energy: 1.212 (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: 5
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -461.797096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.797096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.829673 (E_RNA)
where:
Base-Base interactions energy: -309.673
where: short stacking energy: -115.317
Base-Backbone interact. energy: -0.543
local terms energy: -152.613161
where:
bonds (distance) C4'-P energy: -35.967
bonds (distance) P-C4' energy: -33.537
flat angles C4'-P-C4' energy: -31.600
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -28.875
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -477.825310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.825310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.597366 (E_RNA)
where:
Base-Base interactions energy: -338.599
where: short stacking energy: -135.768
Base-Backbone interact. energy: 0.890
local terms energy: -140.887773
where:
bonds (distance) C4'-P energy: -34.510
bonds (distance) P-C4' energy: -34.694
flat angles C4'-P-C4' energy: -24.108
flat angles P-C4'-P energy: -13.483
tors. eta vs tors. theta energy: -34.093
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: 8, replica: 9
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -425.841605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.841605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.289476 (E_RNA)
where:
Base-Base interactions energy: -292.525
where: short stacking energy: -120.472
Base-Backbone interact. energy: -0.350
local terms energy: -133.414272
where:
bonds (distance) C4'-P energy: -31.016
bonds (distance) P-C4' energy: -32.564
flat angles C4'-P-C4' energy: -26.246
flat angles P-C4'-P energy: -15.805
tors. eta vs tors. theta energy: -27.783
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: 9, replica: 3
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -431.396121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.396121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.988339 (E_RNA)
where:
Base-Base interactions energy: -305.804
where: short stacking energy: -116.747
Base-Backbone interact. energy: 2.794
local terms energy: -128.978327
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -23.182
flat angles C4'-P-C4' energy: -31.048
flat angles P-C4'-P energy: -12.314
tors. eta vs tors. theta energy: -36.961
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -426.784839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.784839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.094026 (E_RNA)
where:
Base-Base interactions energy: -313.136
where: short stacking energy: -120.867
Base-Backbone interact. energy: -0.593
local terms energy: -114.365169
where:
bonds (distance) C4'-P energy: -24.765
bonds (distance) P-C4' energy: -18.758
flat angles C4'-P-C4' energy: -22.814
flat angles P-C4'-P energy: -15.137
tors. eta vs tors. theta energy: -32.891
Dist. restrs. and SS energy: 1.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -549.736099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.736099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.216525 (E_RNA)
where:
Base-Base interactions energy: -385.403
where: short stacking energy: -165.263
Base-Backbone interact. energy: -0.096
local terms energy: -164.717188
where:
bonds (distance) C4'-P energy: -29.121
bonds (distance) P-C4' energy: -30.112
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -23.814
tors. eta vs tors. theta energy: -48.496
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: 2
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -530.319282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.319282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.925207 (E_RNA)
where:
Base-Base interactions energy: -372.948
where: short stacking energy: -149.682
Base-Backbone interact. energy: -0.384
local terms energy: -157.592458
where:
bonds (distance) C4'-P energy: -27.630
bonds (distance) P-C4' energy: -28.270
flat angles C4'-P-C4' energy: -38.824
flat angles P-C4'-P energy: -19.939
tors. eta vs tors. theta energy: -42.930
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: 3, replica: 10
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -532.955504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.955504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.420804 (E_RNA)
where:
Base-Base interactions energy: -364.904
where: short stacking energy: -146.943
Base-Backbone interact. energy: -1.006
local terms energy: -167.510732
where:
bonds (distance) C4'-P energy: -34.403
bonds (distance) P-C4' energy: -31.230
flat angles C4'-P-C4' energy: -37.278
flat angles P-C4'-P energy: -19.472
tors. eta vs tors. theta energy: -45.129
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: 4, replica: 6
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -493.582337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.582337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.986615 (E_RNA)
where:
Base-Base interactions energy: -355.076
where: short stacking energy: -134.564
Base-Backbone interact. energy: 0.218
local terms energy: -139.128189
where:
bonds (distance) C4'-P energy: -29.075
bonds (distance) P-C4' energy: -31.547
flat angles C4'-P-C4' energy: -30.371
flat angles P-C4'-P energy: -15.474
tors. eta vs tors. theta energy: -32.661
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: 5, replica: 7
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -478.096315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.096315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.302590 (E_RNA)
where:
Base-Base interactions energy: -338.335
where: short stacking energy: -125.223
Base-Backbone interact. energy: -1.312
local terms energy: -138.655655
where:
bonds (distance) C4'-P energy: -24.617
bonds (distance) P-C4' energy: -31.183
flat angles C4'-P-C4' energy: -32.739
flat angles P-C4'-P energy: -14.515
tors. eta vs tors. theta energy: -35.602
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: 5
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -491.027409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.027409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.391270 (E_RNA)
where:
Base-Base interactions energy: -338.650
where: short stacking energy: -133.842
Base-Backbone interact. energy: 0.699
local terms energy: -153.439912
where:
bonds (distance) C4'-P energy: -28.726
bonds (distance) P-C4' energy: -36.347
flat angles C4'-P-C4' energy: -33.910
flat angles P-C4'-P energy: -18.295
tors. eta vs tors. theta energy: -36.162
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -480.132233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.132233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.509858 (E_RNA)
where:
Base-Base interactions energy: -338.378
where: short stacking energy: -132.120
Base-Backbone interact. energy: 1.067
local terms energy: -143.199081
where:
bonds (distance) C4'-P energy: -21.133
bonds (distance) P-C4' energy: -31.645
flat angles C4'-P-C4' energy: -32.818
flat angles P-C4'-P energy: -23.747
tors. eta vs tors. theta energy: -33.857
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: 3
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -463.506917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.506917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.585454 (E_RNA)
where:
Base-Base interactions energy: -315.533
where: short stacking energy: -121.276
Base-Backbone interact. energy: -1.012
local terms energy: -147.040198
where:
bonds (distance) C4'-P energy: -29.989
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -31.782
flat angles P-C4'-P energy: -18.806
tors. eta vs tors. theta energy: -36.909
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: 9, replica: 9
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -421.726763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.726763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.843790 (E_RNA)
where:
Base-Base interactions energy: -305.247
where: short stacking energy: -116.424
Base-Backbone interact. energy: -0.502
local terms energy: -116.095213
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -22.462
flat angles C4'-P-C4' energy: -28.332
flat angles P-C4'-P energy: -14.916
tors. eta vs tors. theta energy: -21.199
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -421.034619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.034619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.533777 (E_RNA)
where:
Base-Base interactions energy: -301.405
where: short stacking energy: -116.635
Base-Backbone interact. energy: -0.219
local terms energy: -119.910048
where:
bonds (distance) C4'-P energy: -23.506
bonds (distance) P-C4' energy: -23.850
flat angles C4'-P-C4' energy: -31.978
flat angles P-C4'-P energy: -12.304
tors. eta vs tors. theta energy: -28.271
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: 1, replica: 2
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -551.414462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.414462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.700436 (E_RNA)
where:
Base-Base interactions energy: -386.891
where: short stacking energy: -156.136
Base-Backbone interact. energy: -0.835
local terms energy: -163.974682
where:
bonds (distance) C4'-P energy: -32.712
bonds (distance) P-C4' energy: -33.425
flat angles C4'-P-C4' energy: -32.458
flat angles P-C4'-P energy: -24.521
tors. eta vs tors. theta energy: -40.859
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: 2, replica: 1
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -533.170154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.170154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.810740 (E_RNA)
where:
Base-Base interactions energy: -363.850
where: short stacking energy: -139.098
Base-Backbone interact. energy: -0.624
local terms energy: -170.335974
where:
bonds (distance) C4'-P energy: -35.905
bonds (distance) P-C4' energy: -31.089
flat angles C4'-P-C4' energy: -40.788
flat angles P-C4'-P energy: -15.905
tors. eta vs tors. theta energy: -46.649
Dist. restrs. and SS energy: 1.641 (S_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: 446
Temperature: 1.000000
Total energy: -521.875669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.875669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.469915 (E_RNA)
where:
Base-Base interactions energy: -360.719
where: short stacking energy: -148.224
Base-Backbone interact. energy: 0.033
local terms energy: -161.783987
where:
bonds (distance) C4'-P energy: -33.823
bonds (distance) P-C4' energy: -30.030
flat angles C4'-P-C4' energy: -36.978
flat angles P-C4'-P energy: -20.226
tors. eta vs tors. theta energy: -40.727
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: 4, replica: 10
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -499.701604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.701604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.046568 (E_RNA)
where:
Base-Base interactions energy: -344.951
where: short stacking energy: -132.590
Base-Backbone interact. energy: 0.519
local terms energy: -155.613922
where:
bonds (distance) C4'-P energy: -33.898
bonds (distance) P-C4' energy: -31.223
flat angles C4'-P-C4' energy: -34.405
flat angles P-C4'-P energy: -19.970
tors. eta vs tors. theta energy: -36.118
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -484.456325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.456325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.984265 (E_RNA)
where:
Base-Base interactions energy: -335.308
where: short stacking energy: -124.841
Base-Backbone interact. energy: -1.891
local terms energy: -147.784895
where:
bonds (distance) C4'-P energy: -33.632
bonds (distance) P-C4' energy: -33.418
flat angles C4'-P-C4' energy: -29.113
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -32.443
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: 446
Temperature: 1.150000
Total energy: -473.236287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.236287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.150018 (E_RNA)
where:
Base-Base interactions energy: -333.610
where: short stacking energy: -137.957
Base-Backbone interact. energy: -2.363
local terms energy: -138.177576
where:
bonds (distance) C4'-P energy: -26.065
bonds (distance) P-C4' energy: -20.542
flat angles C4'-P-C4' energy: -31.362
flat angles P-C4'-P energy: -20.835
tors. eta vs tors. theta energy: -39.373
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: 7, replica: 3
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -468.005651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.005651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.562253 (E_RNA)
where:
Base-Base interactions energy: -330.882
where: short stacking energy: -125.590
Base-Backbone interact. energy: -1.750
local terms energy: -135.930442
where:
bonds (distance) C4'-P energy: -19.214
bonds (distance) P-C4' energy: -24.487
flat angles C4'-P-C4' energy: -31.169
flat angles P-C4'-P energy: -26.149
tors. eta vs tors. theta energy: -34.912
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -473.091620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.091620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.478388 (E_RNA)
where:
Base-Base interactions energy: -329.781
where: short stacking energy: -127.659
Base-Backbone interact. energy: -0.576
local terms energy: -143.122204
where:
bonds (distance) C4'-P energy: -31.681
bonds (distance) P-C4' energy: -25.745
flat angles C4'-P-C4' energy: -31.373
flat angles P-C4'-P energy: -19.566
tors. eta vs tors. theta energy: -34.758
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: 4
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -453.087638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.087638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.814431 (E_RNA)
where:
Base-Base interactions energy: -301.049
where: short stacking energy: -110.866
Base-Backbone interact. energy: -1.156
local terms energy: -151.609468
where:
bonds (distance) C4'-P energy: -29.885
bonds (distance) P-C4' energy: -36.976
flat angles C4'-P-C4' energy: -28.649
flat angles P-C4'-P energy: -20.807
tors. eta vs tors. theta energy: -35.293
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: 10, replica: 9
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -398.695926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.695926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.170890 (E_RNA)
where:
Base-Base interactions energy: -281.401
where: short stacking energy: -115.453
Base-Backbone interact. energy: -0.427
local terms energy: -117.342671
where:
bonds (distance) C4'-P energy: -26.912
bonds (distance) P-C4' energy: -26.194
flat angles C4'-P-C4' energy: -28.065
flat angles P-C4'-P energy: -12.089
tors. eta vs tors. theta energy: -24.083
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: 2
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -545.423821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.423821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.732201 (E_RNA)
where:
Base-Base interactions energy: -374.929
where: short stacking energy: -154.237
Base-Backbone interact. energy: -2.723
local terms energy: -168.079481
where:
bonds (distance) C4'-P energy: -28.988
bonds (distance) P-C4' energy: -37.873
flat angles C4'-P-C4' energy: -38.419
flat angles P-C4'-P energy: -21.232
tors. eta vs tors. theta energy: -41.568
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: 2, replica: 1
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -532.467211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.467211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.861672 (E_RNA)
where:
Base-Base interactions energy: -374.976
where: short stacking energy: -146.161
Base-Backbone interact. energy: -1.251
local terms energy: -157.634662
where:
bonds (distance) C4'-P energy: -30.152
bonds (distance) P-C4' energy: -28.829
flat angles C4'-P-C4' energy: -35.434
flat angles P-C4'-P energy: -19.157
tors. eta vs tors. theta energy: -44.063
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: 3, replica: 6
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -526.556646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.556646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.937180 (E_RNA)
where:
Base-Base interactions energy: -362.159
where: short stacking energy: -147.591
Base-Backbone interact. energy: -1.523
local terms energy: -163.254705
where:
bonds (distance) C4'-P energy: -30.790
bonds (distance) P-C4' energy: -33.592
flat angles C4'-P-C4' energy: -36.731
flat angles P-C4'-P energy: -20.347
tors. eta vs tors. theta energy: -41.795
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: 4, replica: 10
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -506.867638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.867638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.897373 (E_RNA)
where:
Base-Base interactions energy: -353.038
where: short stacking energy: -138.725
Base-Backbone interact. energy: -1.802
local terms energy: -153.057422
where:
bonds (distance) C4'-P energy: -29.806
bonds (distance) P-C4' energy: -30.562
flat angles C4'-P-C4' energy: -31.899
flat angles P-C4'-P energy: -17.352
tors. eta vs tors. theta energy: -43.438
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: 5, replica: 5
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -495.807612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.807612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.215301 (E_RNA)
where:
Base-Base interactions energy: -336.229
where: short stacking energy: -125.759
Base-Backbone interact. energy: -0.125
local terms energy: -161.860807
where:
bonds (distance) C4'-P energy: -28.788
bonds (distance) P-C4' energy: -37.247
flat angles C4'-P-C4' energy: -33.152
flat angles P-C4'-P energy: -19.592
tors. eta vs tors. theta energy: -43.082
Dist. restrs. and SS energy: 2.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -487.994055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.994055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.108530 (E_RNA)
where:
Base-Base interactions energy: -335.804
where: short stacking energy: -137.179
Base-Backbone interact. energy: -0.587
local terms energy: -151.717406
where:
bonds (distance) C4'-P energy: -27.645
bonds (distance) P-C4' energy: -34.643
flat angles C4'-P-C4' energy: -26.449
flat angles P-C4'-P energy: -19.665
tors. eta vs tors. theta energy: -43.316
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -453.921384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.921384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.054099 (E_RNA)
where:
Base-Base interactions energy: -325.050
where: short stacking energy: -131.031
Base-Backbone interact. energy: -0.518
local terms energy: -129.485681
where:
bonds (distance) C4'-P energy: -28.459
bonds (distance) P-C4' energy: -18.051
flat angles C4'-P-C4' energy: -30.447
flat angles P-C4'-P energy: -19.051
tors. eta vs tors. theta energy: -33.479
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: 8, replica: 8
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -462.156192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.156192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.194319 (E_RNA)
where:
Base-Base interactions energy: -319.943
where: short stacking energy: -132.159
Base-Backbone interact. energy: -0.651
local terms energy: -142.600868
where:
bonds (distance) C4'-P energy: -24.272
bonds (distance) P-C4' energy: -31.604
flat angles C4'-P-C4' energy: -33.164
flat angles P-C4'-P energy: -15.607
tors. eta vs tors. theta energy: -37.955
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -460.558096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.558096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.571445 (E_RNA)
where:
Base-Base interactions energy: -322.693
where: short stacking energy: -126.111
Base-Backbone interact. energy: -1.008
local terms energy: -137.870051
where:
bonds (distance) C4'-P energy: -23.149
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -30.485
flat angles P-C4'-P energy: -13.758
tors. eta vs tors. theta energy: -39.966
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -439.002470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.002470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.659726 (E_RNA)
where:
Base-Base interactions energy: -310.539
where: short stacking energy: -122.619
Base-Backbone interact. energy: -0.634
local terms energy: -130.486119
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -26.885
flat angles C4'-P-C4' energy: -26.087
flat angles P-C4'-P energy: -12.108
tors. eta vs tors. theta energy: -41.572
Dist. restrs. and SS energy: 2.657 (S_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: 448
Temperature: 0.900000
Total energy: -553.951308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.951308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.320401 (E_RNA)
where:
Base-Base interactions energy: -383.076
where: short stacking energy: -150.844
Base-Backbone interact. energy: -0.848
local terms energy: -170.396051
where:
bonds (distance) C4'-P energy: -34.113
bonds (distance) P-C4' energy: -32.837
flat angles C4'-P-C4' energy: -37.749
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -43.079
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: 2
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -535.890791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.890791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.468785 (E_RNA)
where:
Base-Base interactions energy: -372.811
where: short stacking energy: -145.864
Base-Backbone interact. energy: -1.158
local terms energy: -162.499650
where:
bonds (distance) C4'-P energy: -29.237
bonds (distance) P-C4' energy: -33.536
flat angles C4'-P-C4' energy: -37.828
flat angles P-C4'-P energy: -22.298
tors. eta vs tors. theta energy: -39.602
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: 3, replica: 10
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -513.065156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.065156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.442892 (E_RNA)
where:
Base-Base interactions energy: -350.312
where: short stacking energy: -133.115
Base-Backbone interact. energy: 0.888
local terms energy: -164.019044
where:
bonds (distance) C4'-P energy: -32.618
bonds (distance) P-C4' energy: -31.316
flat angles C4'-P-C4' energy: -34.271
flat angles P-C4'-P energy: -25.645
tors. eta vs tors. theta energy: -40.169
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: 4, replica: 6
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -519.991979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.991979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.176011 (E_RNA)
where:
Base-Base interactions energy: -376.607
where: short stacking energy: -143.198
Base-Backbone interact. energy: 0.238
local terms energy: -143.807899
where:
bonds (distance) C4'-P energy: -28.986
bonds (distance) P-C4' energy: -28.295
flat angles C4'-P-C4' energy: -33.916
flat angles P-C4'-P energy: -9.520
tors. eta vs tors. theta energy: -43.091
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -483.737446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.737446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.480853 (E_RNA)
where:
Base-Base interactions energy: -341.645
where: short stacking energy: -141.605
Base-Backbone interact. energy: -0.229
local terms energy: -142.607147
where:
bonds (distance) C4'-P energy: -27.083
bonds (distance) P-C4' energy: -29.888
flat angles C4'-P-C4' energy: -27.307
flat angles P-C4'-P energy: -20.150
tors. eta vs tors. theta energy: -38.180
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: 7
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -483.711053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.711053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.514436 (E_RNA)
where:
Base-Base interactions energy: -321.428
where: short stacking energy: -127.156
Base-Backbone interact. energy: 0.143
local terms energy: -163.229840
where:
bonds (distance) C4'-P energy: -30.748
bonds (distance) P-C4' energy: -33.288
flat angles C4'-P-C4' energy: -32.653
flat angles P-C4'-P energy: -24.358
tors. eta vs tors. theta energy: -42.183
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: 3
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -450.047696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.047696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.377366 (E_RNA)
where:
Base-Base interactions energy: -315.713
where: short stacking energy: -109.887
Base-Backbone interact. energy: -0.126
local terms energy: -134.538799
where:
bonds (distance) C4'-P energy: -20.711
bonds (distance) P-C4' energy: -30.210
flat angles C4'-P-C4' energy: -34.245
flat angles P-C4'-P energy: -15.693
tors. eta vs tors. theta energy: -33.680
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: 8, replica: 8
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -445.386858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.386858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.487445 (E_RNA)
where:
Base-Base interactions energy: -325.942
where: short stacking energy: -121.723
Base-Backbone interact. energy: -0.557
local terms energy: -118.988763
where:
bonds (distance) C4'-P energy: -20.319
bonds (distance) P-C4' energy: -25.298
flat angles C4'-P-C4' energy: -33.610
flat angles P-C4'-P energy: -9.949
tors. eta vs tors. theta energy: -29.812
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: 9
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -451.122539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.122539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.350026 (E_RNA)
where:
Base-Base interactions energy: -320.609
where: short stacking energy: -119.600
Base-Backbone interact. energy: 1.877
local terms energy: -134.617748
where:
bonds (distance) C4'-P energy: -25.998
bonds (distance) P-C4' energy: -24.404
flat angles C4'-P-C4' energy: -31.176
flat angles P-C4'-P energy: -18.554
tors. eta vs tors. theta energy: -34.486
Dist. restrs. and SS energy: 2.227 (S_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: 448
Temperature: 1.350000
Total energy: -419.406390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.406390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.417842 (E_RNA)
where:
Base-Base interactions energy: -291.586
where: short stacking energy: -110.366
Base-Backbone interact. energy: -1.215
local terms energy: -130.617053
where:
bonds (distance) C4'-P energy: -28.697
bonds (distance) P-C4' energy: -23.231
flat angles C4'-P-C4' energy: -27.098
flat angles P-C4'-P energy: -19.942
tors. eta vs tors. theta energy: -31.649
Dist. restrs. and SS energy: 4.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -541.519982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.519982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.423594 (E_RNA)
where:
Base-Base interactions energy: -369.326
where: short stacking energy: -151.311
Base-Backbone interact. energy: -1.217
local terms energy: -171.880708
where:
bonds (distance) C4'-P energy: -34.290
bonds (distance) P-C4' energy: -38.720
flat angles C4'-P-C4' energy: -39.633
flat angles P-C4'-P energy: -17.177
tors. eta vs tors. theta energy: -42.060
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: 2, replica: 10
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -535.618191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.618191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.848329 (E_RNA)
where:
Base-Base interactions energy: -365.744
where: short stacking energy: -142.333
Base-Backbone interact. energy: 1.075
local terms energy: -171.179766
where:
bonds (distance) C4'-P energy: -34.249
bonds (distance) P-C4' energy: -30.143
flat angles C4'-P-C4' energy: -34.052
flat angles P-C4'-P energy: -28.008
tors. eta vs tors. theta energy: -44.727
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -513.885909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.885909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.106036 (E_RNA)
where:
Base-Base interactions energy: -358.085
where: short stacking energy: -141.968
Base-Backbone interact. energy: -1.579
local terms energy: -154.442334
where:
bonds (distance) C4'-P energy: -29.361
bonds (distance) P-C4' energy: -32.081
flat angles C4'-P-C4' energy: -37.205
flat angles P-C4'-P energy: -15.180
tors. eta vs tors. theta energy: -40.616
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: 5
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -514.922623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.922623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.561552 (E_RNA)
where:
Base-Base interactions energy: -361.318
where: short stacking energy: -148.986
Base-Backbone interact. energy: -0.839
local terms energy: -153.404543
where:
bonds (distance) C4'-P energy: -30.084
bonds (distance) P-C4' energy: -25.124
flat angles C4'-P-C4' energy: -36.211
flat angles P-C4'-P energy: -18.085
tors. eta vs tors. theta energy: -43.900
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: 5, replica: 6
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -512.345652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.345652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.653504 (E_RNA)
where:
Base-Base interactions energy: -355.930
where: short stacking energy: -147.157
Base-Backbone interact. energy: -0.259
local terms energy: -156.464205
where:
bonds (distance) C4'-P energy: -34.243
bonds (distance) P-C4' energy: -20.813
flat angles C4'-P-C4' energy: -35.853
flat angles P-C4'-P energy: -21.040
tors. eta vs tors. theta energy: -44.515
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: 7
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -476.178451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.178451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.709418 (E_RNA)
where:
Base-Base interactions energy: -326.783
where: short stacking energy: -137.605
Base-Backbone interact. energy: -0.245
local terms energy: -149.681766
where:
bonds (distance) C4'-P energy: -31.988
bonds (distance) P-C4' energy: -27.349
flat angles C4'-P-C4' energy: -33.359
flat angles P-C4'-P energy: -16.096
tors. eta vs tors. theta energy: -40.889
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: 7, replica: 3
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -462.843054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.843054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.742597 (E_RNA)
where:
Base-Base interactions energy: -329.461
where: short stacking energy: -121.920
Base-Backbone interact. energy: 0.763
local terms energy: -135.045129
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -25.252
flat angles C4'-P-C4' energy: -28.923
flat angles P-C4'-P energy: -15.893
tors. eta vs tors. theta energy: -36.607
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: 8, replica: 9
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -442.283418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.283418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.810720 (E_RNA)
where:
Base-Base interactions energy: -314.593
where: short stacking energy: -113.737
Base-Backbone interact. energy: -0.786
local terms energy: -127.432389
where:
bonds (distance) C4'-P energy: -30.226
bonds (distance) P-C4' energy: -26.628
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -13.198
tors. eta vs tors. theta energy: -27.785
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: 8
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -440.048594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.048594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.227933 (E_RNA)
where:
Base-Base interactions energy: -308.953
where: short stacking energy: -114.842
Base-Backbone interact. energy: 0.134
local terms energy: -131.408791
where:
bonds (distance) C4'-P energy: -24.894
bonds (distance) P-C4' energy: -28.153
flat angles C4'-P-C4' energy: -33.373
flat angles P-C4'-P energy: -15.621
tors. eta vs tors. theta energy: -29.367
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: 10, replica: 4
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -409.447204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.447204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.714172 (E_RNA)
where:
Base-Base interactions energy: -304.921
where: short stacking energy: -118.096
Base-Backbone interact. energy: -0.935
local terms energy: -103.858262
where:
bonds (distance) C4'-P energy: -18.022
bonds (distance) P-C4' energy: -25.402
flat angles C4'-P-C4' energy: -23.214
flat angles P-C4'-P energy: -12.084
tors. eta vs tors. theta energy: -25.136
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -543.639678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.639678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.974394 (E_RNA)
where:
Base-Base interactions energy: -372.966
where: short stacking energy: -165.511
Base-Backbone interact. energy: -1.101
local terms energy: -169.907586
where:
bonds (distance) C4'-P energy: -33.296
bonds (distance) P-C4' energy: -29.488
flat angles C4'-P-C4' energy: -33.370
flat angles P-C4'-P energy: -27.672
tors. eta vs tors. theta energy: -46.081
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: 1
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -549.154469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.154469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.950186 (E_RNA)
where:
Base-Base interactions energy: -370.091
where: short stacking energy: -143.091
Base-Backbone interact. energy: 0.320
local terms energy: -180.179388
where:
bonds (distance) C4'-P energy: -31.125
bonds (distance) P-C4' energy: -37.482
flat angles C4'-P-C4' energy: -39.084
flat angles P-C4'-P energy: -27.544
tors. eta vs tors. theta energy: -44.944
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: 3, replica: 5
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -518.971709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.971709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.298714 (E_RNA)
where:
Base-Base interactions energy: -363.519
where: short stacking energy: -152.587
Base-Backbone interact. energy: -1.072
local terms energy: -154.707642
where:
bonds (distance) C4'-P energy: -27.122
bonds (distance) P-C4' energy: -25.306
flat angles C4'-P-C4' energy: -36.923
flat angles P-C4'-P energy: -24.973
tors. eta vs tors. theta energy: -40.383
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: 2
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -514.070004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.070004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.318284 (E_RNA)
where:
Base-Base interactions energy: -364.235
where: short stacking energy: -150.933
Base-Backbone interact. energy: -0.580
local terms energy: -149.503762
where:
bonds (distance) C4'-P energy: -30.173
bonds (distance) P-C4' energy: -26.810
flat angles C4'-P-C4' energy: -28.779
flat angles P-C4'-P energy: -26.994
tors. eta vs tors. theta energy: -36.748
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: 7
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -512.594917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.594917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.777681 (E_RNA)
where:
Base-Base interactions energy: -349.401
where: short stacking energy: -140.135
Base-Backbone interact. energy: -0.563
local terms energy: -162.814103
where:
bonds (distance) C4'-P energy: -31.920
bonds (distance) P-C4' energy: -34.933
flat angles C4'-P-C4' energy: -34.833
flat angles P-C4'-P energy: -24.524
tors. eta vs tors. theta energy: -36.604
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: 6
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -481.848502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.848502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.893941 (E_RNA)
where:
Base-Base interactions energy: -339.078
where: short stacking energy: -134.141
Base-Backbone interact. energy: -1.895
local terms energy: -140.920733
where:
bonds (distance) C4'-P energy: -26.545
bonds (distance) P-C4' energy: -29.753
flat angles C4'-P-C4' energy: -37.174
flat angles P-C4'-P energy: -11.643
tors. eta vs tors. theta energy: -35.806
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -474.062947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.062947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.187480 (E_RNA)
where:
Base-Base interactions energy: -323.272
where: short stacking energy: -130.971
Base-Backbone interact. energy: -3.387
local terms energy: -152.529052
where:
bonds (distance) C4'-P energy: -25.376
bonds (distance) P-C4' energy: -31.338
flat angles C4'-P-C4' energy: -33.721
flat angles P-C4'-P energy: -23.021
tors. eta vs tors. theta energy: -39.073
Dist. restrs. and SS energy: 5.125 (S_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: 450
Temperature: 1.250000
Total energy: -443.315621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.315621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.674176 (E_RNA)
where:
Base-Base interactions energy: -315.221
where: short stacking energy: -125.508
Base-Backbone interact. energy: -0.438
local terms energy: -128.015296
where:
bonds (distance) C4'-P energy: -20.952
bonds (distance) P-C4' energy: -29.426
flat angles C4'-P-C4' energy: -25.752
flat angles P-C4'-P energy: -22.824
tors. eta vs tors. theta energy: -29.061
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -441.926517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.926517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.166748 (E_RNA)
where:
Base-Base interactions energy: -310.699
where: short stacking energy: -126.328
Base-Backbone interact. energy: -0.846
local terms energy: -130.622318
where:
bonds (distance) C4'-P energy: -23.853
bonds (distance) P-C4' energy: -25.424
flat angles C4'-P-C4' energy: -32.779
flat angles P-C4'-P energy: -20.357
tors. eta vs tors. theta energy: -28.209
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -406.001836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.001836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.461748 (E_RNA)
where:
Base-Base interactions energy: -285.842
where: short stacking energy: -109.608
Base-Backbone interact. energy: 3.870
local terms energy: -126.489960
where:
bonds (distance) C4'-P energy: -24.646
bonds (distance) P-C4' energy: -28.345
flat angles C4'-P-C4' energy: -29.840
flat angles P-C4'-P energy: -13.056
tors. eta vs tors. theta energy: -30.603
Dist. restrs. and SS energy: 2.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -545.250083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.250083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.471192 (E_RNA)
where:
Base-Base interactions energy: -376.363
where: short stacking energy: -154.267
Base-Backbone interact. energy: -1.430
local terms energy: -167.677551
where:
bonds (distance) C4'-P energy: -30.085
bonds (distance) P-C4' energy: -32.902
flat angles C4'-P-C4' energy: -39.743
flat angles P-C4'-P energy: -21.273
tors. eta vs tors. theta energy: -43.675
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: 1
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -528.497561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.497561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.560553 (E_RNA)
where:
Base-Base interactions energy: -367.557
where: short stacking energy: -138.397
Base-Backbone interact. energy: -0.409
local terms energy: -161.594478
where:
bonds (distance) C4'-P energy: -30.601
bonds (distance) P-C4' energy: -32.928
flat angles C4'-P-C4' energy: -31.042
flat angles P-C4'-P energy: -25.483
tors. eta vs tors. theta energy: -41.541
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: 3, replica: 5
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -534.534759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.534759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.364134 (E_RNA)
where:
Base-Base interactions energy: -367.793
where: short stacking energy: -151.896
Base-Backbone interact. energy: 0.139
local terms energy: -167.710611
where:
bonds (distance) C4'-P energy: -35.271
bonds (distance) P-C4' energy: -35.105
flat angles C4'-P-C4' energy: -32.328
flat angles P-C4'-P energy: -19.322
tors. eta vs tors. theta energy: -45.686
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -504.803742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.803742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.088897 (E_RNA)
where:
Base-Base interactions energy: -343.623
where: short stacking energy: -139.412
Base-Backbone interact. energy: -0.939
local terms energy: -160.527653
where:
bonds (distance) C4'-P energy: -29.902
bonds (distance) P-C4' energy: -30.639
flat angles C4'-P-C4' energy: -38.211
flat angles P-C4'-P energy: -22.279
tors. eta vs tors. theta energy: -39.496
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: 5, replica: 2
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -486.421908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.421908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.568377 (E_RNA)
where:
Base-Base interactions energy: -344.690
where: short stacking energy: -131.773
Base-Backbone interact. energy: 1.762
local terms energy: -143.640228
where:
bonds (distance) C4'-P energy: -22.640
bonds (distance) P-C4' energy: -36.138
flat angles C4'-P-C4' energy: -26.677
flat angles P-C4'-P energy: -26.118
tors. eta vs tors. theta energy: -32.067
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -495.368811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.368811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.049163 (E_RNA)
where:
Base-Base interactions energy: -336.179
where: short stacking energy: -140.553
Base-Backbone interact. energy: -1.169
local terms energy: -158.700770
where:
bonds (distance) C4'-P energy: -33.185
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -38.852
flat angles P-C4'-P energy: -18.039
tors. eta vs tors. theta energy: -38.113
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: 6
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -466.472410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.472410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.588472 (E_RNA)
where:
Base-Base interactions energy: -322.584
where: short stacking energy: -127.944
Base-Backbone interact. energy: -0.992
local terms energy: -143.012095
where:
bonds (distance) C4'-P energy: -27.216
bonds (distance) P-C4' energy: -21.925
flat angles C4'-P-C4' energy: -34.183
flat angles P-C4'-P energy: -22.395
tors. eta vs tors. theta energy: -37.293
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -456.183002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.183002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.372230 (E_RNA)
where:
Base-Base interactions energy: -325.991
where: short stacking energy: -132.985
Base-Backbone interact. energy: -0.814
local terms energy: -129.567993
where:
bonds (distance) C4'-P energy: -31.569
bonds (distance) P-C4' energy: -30.403
flat angles C4'-P-C4' energy: -21.349
flat angles P-C4'-P energy: -7.722
tors. eta vs tors. theta energy: -38.525
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -434.080772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.080772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.510982 (E_RNA)
where:
Base-Base interactions energy: -302.890
where: short stacking energy: -114.625
Base-Backbone interact. energy: -1.118
local terms energy: -130.503342
where:
bonds (distance) C4'-P energy: -32.743
bonds (distance) P-C4' energy: -29.593
flat angles C4'-P-C4' energy: -25.609
flat angles P-C4'-P energy: -10.602
tors. eta vs tors. theta energy: -31.957
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -437.758465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.758465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.102751 (E_RNA)
where:
Base-Base interactions energy: -316.310
where: short stacking energy: -133.614
Base-Backbone interact. energy: -1.265
local terms energy: -121.528258
where:
bonds (distance) C4'-P energy: -18.047
bonds (distance) P-C4' energy: -32.941
flat angles C4'-P-C4' energy: -25.985
flat angles P-C4'-P energy: -10.601
tors. eta vs tors. theta energy: -33.953
Dist. restrs. and SS energy: 1.344 (S_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: 452
Temperature: 0.900000
Total energy: -546.332278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.332278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.661092 (E_RNA)
where:
Base-Base interactions energy: -373.324
where: short stacking energy: -148.706
Base-Backbone interact. energy: -1.290
local terms energy: -172.047809
where:
bonds (distance) C4'-P energy: -35.637
bonds (distance) P-C4' energy: -35.868
flat angles C4'-P-C4' energy: -35.670
flat angles P-C4'-P energy: -20.942
tors. eta vs tors. theta energy: -43.930
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -535.626308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.626308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.315272 (E_RNA)
where:
Base-Base interactions energy: -371.947
where: short stacking energy: -151.602
Base-Backbone interact. energy: -1.758
local terms energy: -162.609747
where:
bonds (distance) C4'-P energy: -35.780
bonds (distance) P-C4' energy: -26.812
flat angles C4'-P-C4' energy: -35.892
flat angles P-C4'-P energy: -19.803
tors. eta vs tors. theta energy: -44.322
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: 3, replica: 7
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -518.716020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.716020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.207528 (E_RNA)
where:
Base-Base interactions energy: -354.879
where: short stacking energy: -135.323
Base-Backbone interact. energy: -0.801
local terms energy: -163.527401
where:
bonds (distance) C4'-P energy: -32.101
bonds (distance) P-C4' energy: -33.493
flat angles C4'-P-C4' energy: -36.602
flat angles P-C4'-P energy: -24.880
tors. eta vs tors. theta energy: -36.452
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -500.128721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.128721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.663773 (E_RNA)
where:
Base-Base interactions energy: -344.077
where: short stacking energy: -138.566
Base-Backbone interact. energy: -0.268
local terms energy: -156.318455
where:
bonds (distance) C4'-P energy: -32.784
bonds (distance) P-C4' energy: -36.031
flat angles C4'-P-C4' energy: -30.007
flat angles P-C4'-P energy: -16.880
tors. eta vs tors. theta energy: -40.617
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -499.785495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.785495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.343191 (E_RNA)
where:
Base-Base interactions energy: -352.312
where: short stacking energy: -152.730
Base-Backbone interact. energy: 3.352
local terms energy: -151.383596
where:
bonds (distance) C4'-P energy: -28.734
bonds (distance) P-C4' energy: -27.077
flat angles C4'-P-C4' energy: -34.698
flat angles P-C4'-P energy: -20.232
tors. eta vs tors. theta energy: -40.642
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: 6, replica: 2
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -490.617396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.617396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.428800 (E_RNA)
where:
Base-Base interactions energy: -349.053
where: short stacking energy: -133.629
Base-Backbone interact. energy: -0.470
local terms energy: -141.905333
where:
bonds (distance) C4'-P energy: -29.326
bonds (distance) P-C4' energy: -29.170
flat angles C4'-P-C4' energy: -32.644
flat angles P-C4'-P energy: -19.946
tors. eta vs tors. theta energy: -30.820
Dist. restrs. and SS energy: 0.811 (S_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: 452
Temperature: 1.200000
Total energy: -440.262742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.262742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.523172 (E_RNA)
where:
Base-Base interactions energy: -302.951
where: short stacking energy: -108.842
Base-Backbone interact. energy: -0.546
local terms energy: -137.025730
where:
bonds (distance) C4'-P energy: -32.717
bonds (distance) P-C4' energy: -34.036
flat angles C4'-P-C4' energy: -20.984
flat angles P-C4'-P energy: -21.311
tors. eta vs tors. theta energy: -27.978
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: 6
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -462.451107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.451107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.569639 (E_RNA)
where:
Base-Base interactions energy: -321.080
where: short stacking energy: -116.895
Base-Backbone interact. energy: -0.697
local terms energy: -140.792744
where:
bonds (distance) C4'-P energy: -29.127
bonds (distance) P-C4' energy: -28.841
flat angles C4'-P-C4' energy: -24.261
flat angles P-C4'-P energy: -28.839
tors. eta vs tors. theta energy: -29.724
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -446.725399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.725399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.424010 (E_RNA)
where:
Base-Base interactions energy: -307.954
where: short stacking energy: -118.088
Base-Backbone interact. energy: -0.543
local terms energy: -138.927178
where:
bonds (distance) C4'-P energy: -32.830
bonds (distance) P-C4' energy: -24.894
flat angles C4'-P-C4' energy: -30.584
flat angles P-C4'-P energy: -16.905
tors. eta vs tors. theta energy: -33.715
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: 10, replica: 9
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -417.277027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.277027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.810182 (E_RNA)
where:
Base-Base interactions energy: -290.139
where: short stacking energy: -109.838
Base-Backbone interact. energy: -0.504
local terms energy: -127.166656
where:
bonds (distance) C4'-P energy: -28.903
bonds (distance) P-C4' energy: -20.815
flat angles C4'-P-C4' energy: -28.232
flat angles P-C4'-P energy: -22.187
tors. eta vs tors. theta energy: -27.030
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -536.079081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.079081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.284035 (E_RNA)
where:
Base-Base interactions energy: -376.094
where: short stacking energy: -157.925
Base-Backbone interact. energy: 1.633
local terms energy: -161.823548
where:
bonds (distance) C4'-P energy: -31.552
bonds (distance) P-C4' energy: -29.798
flat angles C4'-P-C4' energy: -32.685
flat angles P-C4'-P energy: -25.654
tors. eta vs tors. theta energy: -42.134
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: 453
Temperature: 0.950000
Total energy: -531.125307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.125307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.630902 (E_RNA)
where:
Base-Base interactions energy: -368.062
where: short stacking energy: -148.581
Base-Backbone interact. energy: -1.497
local terms energy: -162.071240
where:
bonds (distance) C4'-P energy: -31.824
bonds (distance) P-C4' energy: -34.384
flat angles C4'-P-C4' energy: -31.732
flat angles P-C4'-P energy: -24.823
tors. eta vs tors. theta energy: -39.309
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -524.854167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.854167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.525206 (E_RNA)
where:
Base-Base interactions energy: -367.729
where: short stacking energy: -144.271
Base-Backbone interact. energy: -1.055
local terms energy: -156.741948
where:
bonds (distance) C4'-P energy: -33.249
bonds (distance) P-C4' energy: -32.392
flat angles C4'-P-C4' energy: -35.330
flat angles P-C4'-P energy: -20.355
tors. eta vs tors. theta energy: -35.415
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: 4, replica: 5
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -511.291391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.291391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.403563 (E_RNA)
where:
Base-Base interactions energy: -342.493
where: short stacking energy: -138.520
Base-Backbone interact. energy: -1.262
local terms energy: -167.647844
where:
bonds (distance) C4'-P energy: -30.096
bonds (distance) P-C4' energy: -32.652
flat angles C4'-P-C4' energy: -35.266
flat angles P-C4'-P energy: -28.117
tors. eta vs tors. theta energy: -41.517
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -472.353163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.353163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.799205 (E_RNA)
where:
Base-Base interactions energy: -333.369
where: short stacking energy: -129.541
Base-Backbone interact. energy: -0.555
local terms energy: -138.874847
where:
bonds (distance) C4'-P energy: -26.651
bonds (distance) P-C4' energy: -29.165
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -21.849
tors. eta vs tors. theta energy: -30.788
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: 6, replica: 8
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -478.037920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.037920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.496715 (E_RNA)
where:
Base-Base interactions energy: -329.793
where: short stacking energy: -133.511
Base-Backbone interact. energy: -0.820
local terms energy: -147.882992
where:
bonds (distance) C4'-P energy: -30.900
bonds (distance) P-C4' energy: -27.683
flat angles C4'-P-C4' energy: -28.761
flat angles P-C4'-P energy: -23.183
tors. eta vs tors. theta energy: -37.357
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: 7, replica: 2
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -479.325268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.325268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.524699 (E_RNA)
where:
Base-Base interactions energy: -344.434
where: short stacking energy: -134.396
Base-Backbone interact. energy: 1.726
local terms energy: -136.817363
where:
bonds (distance) C4'-P energy: -26.031
bonds (distance) P-C4' energy: -23.450
flat angles C4'-P-C4' energy: -33.673
flat angles P-C4'-P energy: -12.487
tors. eta vs tors. theta energy: -41.176
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: 8, replica: 4
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -456.843917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.843917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.635708 (E_RNA)
where:
Base-Base interactions energy: -312.349
where: short stacking energy: -120.976
Base-Backbone interact. energy: -0.843
local terms energy: -144.443367
where:
bonds (distance) C4'-P energy: -28.726
bonds (distance) P-C4' energy: -35.649
flat angles C4'-P-C4' energy: -27.012
flat angles P-C4'-P energy: -21.482
tors. eta vs tors. theta energy: -31.575
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: 9, replica: 6
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -437.053008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.053008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.725802 (E_RNA)
where:
Base-Base interactions energy: -315.049
where: short stacking energy: -119.754
Base-Backbone interact. energy: 0.128
local terms energy: -122.804299
where:
bonds (distance) C4'-P energy: -27.236
bonds (distance) P-C4' energy: -25.652
flat angles C4'-P-C4' energy: -33.570
flat angles P-C4'-P energy: -10.881
tors. eta vs tors. theta energy: -25.466
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -421.340146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.340146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.808196 (E_RNA)
where:
Base-Base interactions energy: -297.048
where: short stacking energy: -112.627
Base-Backbone interact. energy: -0.726
local terms energy: -124.033756
where:
bonds (distance) C4'-P energy: -23.025
bonds (distance) P-C4' energy: -34.525
flat angles C4'-P-C4' energy: -23.909
flat angles P-C4'-P energy: -17.715
tors. eta vs tors. theta energy: -24.860
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -532.423589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.423589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.440748 (E_RNA)
where:
Base-Base interactions energy: -374.698
where: short stacking energy: -141.357
Base-Backbone interact. energy: -1.102
local terms energy: -157.640668
where:
bonds (distance) C4'-P energy: -31.450
bonds (distance) P-C4' energy: -26.789
flat angles C4'-P-C4' energy: -34.565
flat angles P-C4'-P energy: -22.056
tors. eta vs tors. theta energy: -42.781
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -534.746625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.746625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.390868 (E_RNA)
where:
Base-Base interactions energy: -370.621
where: short stacking energy: -152.369
Base-Backbone interact. energy: -0.405
local terms energy: -164.364718
where:
bonds (distance) C4'-P energy: -35.039
bonds (distance) P-C4' energy: -26.613
flat angles C4'-P-C4' energy: -35.999
flat angles P-C4'-P energy: -24.928
tors. eta vs tors. theta energy: -41.786
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: 3, replica: 7
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -531.419776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.419776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.697019 (E_RNA)
where:
Base-Base interactions energy: -367.030
where: short stacking energy: -155.785
Base-Backbone interact. energy: 0.731
local terms energy: -165.397869
where:
bonds (distance) C4'-P energy: -29.710
bonds (distance) P-C4' energy: -34.908
flat angles C4'-P-C4' energy: -37.035
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -41.349
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: 5
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -509.108594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.108594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.524108 (E_RNA)
where:
Base-Base interactions energy: -358.628
where: short stacking energy: -151.525
Base-Backbone interact. energy: -0.603
local terms energy: -150.293862
where:
bonds (distance) C4'-P energy: -20.566
bonds (distance) P-C4' energy: -32.626
flat angles C4'-P-C4' energy: -32.656
flat angles P-C4'-P energy: -19.602
tors. eta vs tors. theta energy: -44.843
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: 5, replica: 3
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -488.212335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.212335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.252523 (E_RNA)
where:
Base-Base interactions energy: -343.778
where: short stacking energy: -137.745
Base-Backbone interact. energy: 3.030
local terms energy: -148.504725
where:
bonds (distance) C4'-P energy: -31.633
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -31.229
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -33.205
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: 6, replica: 8
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -472.820188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.820188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.207085 (E_RNA)
where:
Base-Base interactions energy: -328.243
where: short stacking energy: -123.426
Base-Backbone interact. energy: -1.322
local terms energy: -143.641993
where:
bonds (distance) C4'-P energy: -34.613
bonds (distance) P-C4' energy: -24.427
flat angles C4'-P-C4' energy: -29.534
flat angles P-C4'-P energy: -18.959
tors. eta vs tors. theta energy: -36.110
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: 7, replica: 4
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -469.949308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.949308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.087380 (E_RNA)
where:
Base-Base interactions energy: -332.366
where: short stacking energy: -121.870
Base-Backbone interact. energy: -1.194
local terms energy: -137.527029
where:
bonds (distance) C4'-P energy: -27.669
bonds (distance) P-C4' energy: -30.095
flat angles C4'-P-C4' energy: -25.947
flat angles P-C4'-P energy: -18.683
tors. eta vs tors. theta energy: -35.133
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -462.441015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.441015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.543779 (E_RNA)
where:
Base-Base interactions energy: -328.002
where: short stacking energy: -125.390
Base-Backbone interact. energy: -0.120
local terms energy: -135.421736
where:
bonds (distance) C4'-P energy: -20.732
bonds (distance) P-C4' energy: -34.762
flat angles C4'-P-C4' energy: -32.723
flat angles P-C4'-P energy: -13.467
tors. eta vs tors. theta energy: -33.737
Dist. restrs. and SS energy: 1.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -432.735981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.735981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.602431 (E_RNA)
where:
Base-Base interactions energy: -311.315
where: short stacking energy: -129.088
Base-Backbone interact. energy: -0.812
local terms energy: -124.475541
where:
bonds (distance) C4'-P energy: -17.734
bonds (distance) P-C4' energy: -21.215
flat angles C4'-P-C4' energy: -33.158
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -31.630
Dist. restrs. and SS energy: 3.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -427.813273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.813273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.392014 (E_RNA)
where:
Base-Base interactions energy: -297.176
where: short stacking energy: -112.284
Base-Backbone interact. energy: -0.952
local terms energy: -130.264111
where:
bonds (distance) C4'-P energy: -31.090
bonds (distance) P-C4' energy: -31.688
flat angles C4'-P-C4' energy: -30.895
flat angles P-C4'-P energy: -11.886
tors. eta vs tors. theta energy: -24.705
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: 10
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -535.661871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.661871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.333298 (E_RNA)
where:
Base-Base interactions energy: -364.884
where: short stacking energy: -141.732
Base-Backbone interact. energy: -1.106
local terms energy: -170.343571
where:
bonds (distance) C4'-P energy: -34.561
bonds (distance) P-C4' energy: -35.909
flat angles C4'-P-C4' energy: -36.525
flat angles P-C4'-P energy: -25.615
tors. eta vs tors. theta energy: -37.734
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: 2, replica: 1
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -538.724390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.724390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.170066 (E_RNA)
where:
Base-Base interactions energy: -369.944
where: short stacking energy: -152.508
Base-Backbone interact. energy: -0.667
local terms energy: -168.559029
where:
bonds (distance) C4'-P energy: -36.016
bonds (distance) P-C4' energy: -38.928
flat angles C4'-P-C4' energy: -36.120
flat angles P-C4'-P energy: -16.436
tors. eta vs tors. theta energy: -41.060
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: 3, replica: 7
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -517.868401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.868401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.422239 (E_RNA)
where:
Base-Base interactions energy: -363.269
where: short stacking energy: -144.607
Base-Backbone interact. energy: -0.986
local terms energy: -154.168034
where:
bonds (distance) C4'-P energy: -33.856
bonds (distance) P-C4' energy: -28.262
flat angles C4'-P-C4' energy: -38.377
flat angles P-C4'-P energy: -15.474
tors. eta vs tors. theta energy: -38.198
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: 5
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -525.631275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.631275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.183851 (E_RNA)
where:
Base-Base interactions energy: -364.785
where: short stacking energy: -154.418
Base-Backbone interact. energy: 0.327
local terms energy: -161.725216
where:
bonds (distance) C4'-P energy: -30.705
bonds (distance) P-C4' energy: -31.212
flat angles C4'-P-C4' energy: -32.187
flat angles P-C4'-P energy: -27.115
tors. eta vs tors. theta energy: -40.506
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: 5, replica: 3
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -484.067378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.067378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.643575 (E_RNA)
where:
Base-Base interactions energy: -326.749
where: short stacking energy: -131.770
Base-Backbone interact. energy: -0.321
local terms energy: -157.574380
where:
bonds (distance) C4'-P energy: -33.043
bonds (distance) P-C4' energy: -32.473
flat angles C4'-P-C4' energy: -33.003
flat angles P-C4'-P energy: -25.691
tors. eta vs tors. theta energy: -33.363
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: 6, replica: 4
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -484.394435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.394435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.822429 (E_RNA)
where:
Base-Base interactions energy: -338.407
where: short stacking energy: -129.689
Base-Backbone interact. energy: -1.329
local terms energy: -145.085966
where:
bonds (distance) C4'-P energy: -33.495
bonds (distance) P-C4' energy: -32.336
flat angles C4'-P-C4' energy: -25.715
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -34.549
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -474.189037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.189037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.527092 (E_RNA)
where:
Base-Base interactions energy: -326.888
where: short stacking energy: -143.892
Base-Backbone interact. energy: -0.536
local terms energy: -147.103475
where:
bonds (distance) C4'-P energy: -26.699
bonds (distance) P-C4' energy: -30.445
flat angles C4'-P-C4' energy: -31.296
flat angles P-C4'-P energy: -18.473
tors. eta vs tors. theta energy: -40.191
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -424.814018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.814018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.161023 (E_RNA)
where:
Base-Base interactions energy: -293.270
where: short stacking energy: -109.605
Base-Backbone interact. energy: 1.553
local terms energy: -133.443856
where:
bonds (distance) C4'-P energy: -28.424
bonds (distance) P-C4' energy: -36.926
flat angles C4'-P-C4' energy: -32.132
flat angles P-C4'-P energy: -14.751
tors. eta vs tors. theta energy: -21.211
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -445.374473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.374473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.753544 (E_RNA)
where:
Base-Base interactions energy: -303.907
where: short stacking energy: -109.247
Base-Backbone interact. energy: -0.618
local terms energy: -141.228472
where:
bonds (distance) C4'-P energy: -23.469
bonds (distance) P-C4' energy: -34.436
flat angles C4'-P-C4' energy: -29.631
flat angles P-C4'-P energy: -22.084
tors. eta vs tors. theta energy: -31.608
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: 10, replica: 9
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -424.286162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.286162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.146544 (E_RNA)
where:
Base-Base interactions energy: -304.678
where: short stacking energy: -120.272
Base-Backbone interact. energy: -0.383
local terms energy: -120.086057
where:
bonds (distance) C4'-P energy: -19.303
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -29.863
flat angles P-C4'-P energy: -14.913
tors. eta vs tors. theta energy: -33.580
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: 1, replica: 1
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -542.690812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.690812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.135914 (E_RNA)
where:
Base-Base interactions energy: -369.899
where: short stacking energy: -163.987
Base-Backbone interact. energy: -1.044
local terms energy: -172.193374
where:
bonds (distance) C4'-P energy: -35.197
bonds (distance) P-C4' energy: -34.092
flat angles C4'-P-C4' energy: -35.038
flat angles P-C4'-P energy: -21.821
tors. eta vs tors. theta energy: -46.045
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: 2, replica: 10
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -529.347188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.347188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.872675 (E_RNA)
where:
Base-Base interactions energy: -367.047
where: short stacking energy: -149.457
Base-Backbone interact. energy: -1.160
local terms energy: -161.666167
where:
bonds (distance) C4'-P energy: -31.729
bonds (distance) P-C4' energy: -28.062
flat angles C4'-P-C4' energy: -38.788
flat angles P-C4'-P energy: -23.042
tors. eta vs tors. theta energy: -40.045
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: 3, replica: 5
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -524.398139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.398139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.998453 (E_RNA)
where:
Base-Base interactions energy: -362.911
where: short stacking energy: -150.067
Base-Backbone interact. energy: -0.005
local terms energy: -162.082702
where:
bonds (distance) C4'-P energy: -29.159
bonds (distance) P-C4' energy: -34.106
flat angles C4'-P-C4' energy: -38.033
flat angles P-C4'-P energy: -21.153
tors. eta vs tors. theta energy: -39.632
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: 4, replica: 7
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -516.773759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.773759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.936176 (E_RNA)
where:
Base-Base interactions energy: -358.197
where: short stacking energy: -148.530
Base-Backbone interact. energy: 1.146
local terms energy: -159.885086
where:
bonds (distance) C4'-P energy: -30.707
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -34.318
flat angles P-C4'-P energy: -23.761
tors. eta vs tors. theta energy: -41.193
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: 5, replica: 3
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -493.420687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.420687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.200804 (E_RNA)
where:
Base-Base interactions energy: -342.116
where: short stacking energy: -134.625
Base-Backbone interact. energy: -0.941
local terms energy: -151.143113
where:
bonds (distance) C4'-P energy: -24.609
bonds (distance) P-C4' energy: -32.346
flat angles C4'-P-C4' energy: -27.737
flat angles P-C4'-P energy: -21.828
tors. eta vs tors. theta energy: -44.623
Dist. restrs. and SS energy: 0.780 (S_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: 456
Temperature: 1.150000
Total energy: -484.719695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.719695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.468946 (E_RNA)
where:
Base-Base interactions energy: -337.704
where: short stacking energy: -142.832
Base-Backbone interact. energy: -1.089
local terms energy: -146.675828
where:
bonds (distance) C4'-P energy: -31.908
bonds (distance) P-C4' energy: -26.702
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -13.114
tors. eta vs tors. theta energy: -44.687
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: 7, replica: 6
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -460.606166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.606166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.879255 (E_RNA)
where:
Base-Base interactions energy: -320.916
where: short stacking energy: -122.587
Base-Backbone interact. energy: -1.564
local terms energy: -138.398878
where:
bonds (distance) C4'-P energy: -29.682
bonds (distance) P-C4' energy: -32.023
flat angles C4'-P-C4' energy: -29.096
flat angles P-C4'-P energy: -21.027
tors. eta vs tors. theta energy: -26.571
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -461.486207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.486207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.403278 (E_RNA)
where:
Base-Base interactions energy: -331.759
where: short stacking energy: -134.580
Base-Backbone interact. energy: -0.411
local terms energy: -130.232974
where:
bonds (distance) C4'-P energy: -27.786
bonds (distance) P-C4' energy: -18.242
flat angles C4'-P-C4' energy: -29.477
flat angles P-C4'-P energy: -18.289
tors. eta vs tors. theta energy: -36.440
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -419.506446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.506446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.427333 (E_RNA)
where:
Base-Base interactions energy: -288.517
where: short stacking energy: -101.442
Base-Backbone interact. energy: 0.598
local terms energy: -132.508637
where:
bonds (distance) C4'-P energy: -26.871
bonds (distance) P-C4' energy: -22.946
flat angles C4'-P-C4' energy: -32.854
flat angles P-C4'-P energy: -24.465
tors. eta vs tors. theta energy: -25.371
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -437.903524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.903524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.525126 (E_RNA)
where:
Base-Base interactions energy: -309.648
where: short stacking energy: -124.112
Base-Backbone interact. energy: 0.701
local terms energy: -129.577539
where:
bonds (distance) C4'-P energy: -29.623
bonds (distance) P-C4' energy: -25.106
flat angles C4'-P-C4' energy: -28.726
flat angles P-C4'-P energy: -14.908
tors. eta vs tors. theta energy: -31.215
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: 1, replica: 1
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -545.706796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.706796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.295522 (E_RNA)
where:
Base-Base interactions energy: -380.607
where: short stacking energy: -155.111
Base-Backbone interact. energy: -1.574
local terms energy: -164.114120
where:
bonds (distance) C4'-P energy: -28.349
bonds (distance) P-C4' energy: -38.598
flat angles C4'-P-C4' energy: -29.157
flat angles P-C4'-P energy: -23.470
tors. eta vs tors. theta energy: -44.541
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -521.858138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.858138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.890313 (E_RNA)
where:
Base-Base interactions energy: -356.789
where: short stacking energy: -141.133
Base-Backbone interact. energy: -1.455
local terms energy: -164.645668
where:
bonds (distance) C4'-P energy: -31.534
bonds (distance) P-C4' energy: -34.063
flat angles C4'-P-C4' energy: -38.153
flat angles P-C4'-P energy: -20.678
tors. eta vs tors. theta energy: -40.218
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -521.265754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.265754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.533467 (E_RNA)
where:
Base-Base interactions energy: -356.710
where: short stacking energy: -133.124
Base-Backbone interact. energy: -1.335
local terms energy: -163.488398
where:
bonds (distance) C4'-P energy: -31.537
bonds (distance) P-C4' energy: -35.435
flat angles C4'-P-C4' energy: -34.350
flat angles P-C4'-P energy: -27.772
tors. eta vs tors. theta energy: -34.393
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: 3
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -515.830756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.830756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.577967 (E_RNA)
where:
Base-Base interactions energy: -353.868
where: short stacking energy: -146.562
Base-Backbone interact. energy: 0.285
local terms energy: -162.995180
where:
bonds (distance) C4'-P energy: -27.469
bonds (distance) P-C4' energy: -29.156
flat angles C4'-P-C4' energy: -35.601
flat angles P-C4'-P energy: -28.092
tors. eta vs tors. theta energy: -42.677
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: 5, replica: 7
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -480.829158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.829158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.417346 (E_RNA)
where:
Base-Base interactions energy: -331.743
where: short stacking energy: -133.315
Base-Backbone interact. energy: -0.427
local terms energy: -149.246810
where:
bonds (distance) C4'-P energy: -26.167
bonds (distance) P-C4' energy: -31.396
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -25.411
tors. eta vs tors. theta energy: -34.328
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: 6, replica: 4
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -498.889623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.889623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.371648 (E_RNA)
where:
Base-Base interactions energy: -350.266
where: short stacking energy: -140.889
Base-Backbone interact. energy: 0.526
local terms energy: -149.631562
where:
bonds (distance) C4'-P energy: -29.965
bonds (distance) P-C4' energy: -29.483
flat angles C4'-P-C4' energy: -34.419
flat angles P-C4'-P energy: -11.841
tors. eta vs tors. theta energy: -43.924
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: 7, replica: 6
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -442.907754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.907754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.248618 (E_RNA)
where:
Base-Base interactions energy: -304.651
where: short stacking energy: -122.532
Base-Backbone interact. energy: -0.141
local terms energy: -138.456428
where:
bonds (distance) C4'-P energy: -34.100
bonds (distance) P-C4' energy: -30.693
flat angles C4'-P-C4' energy: -24.253
flat angles P-C4'-P energy: -19.539
tors. eta vs tors. theta energy: -29.871
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: 9
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -431.905591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.905591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.401688 (E_RNA)
where:
Base-Base interactions energy: -306.705
where: short stacking energy: -119.889
Base-Backbone interact. energy: 0.506
local terms energy: -126.202197
where:
bonds (distance) C4'-P energy: -27.379
bonds (distance) P-C4' energy: -22.737
flat angles C4'-P-C4' energy: -26.038
flat angles P-C4'-P energy: -19.631
tors. eta vs tors. theta energy: -30.416
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -432.091980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.091980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.844121 (E_RNA)
where:
Base-Base interactions energy: -313.338
where: short stacking energy: -113.944
Base-Backbone interact. energy: 0.473
local terms energy: -119.979107
where:
bonds (distance) C4'-P energy: -22.621
bonds (distance) P-C4' energy: -27.699
flat angles C4'-P-C4' energy: -28.015
flat angles P-C4'-P energy: -14.497
tors. eta vs tors. theta energy: -27.148
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: 10, replica: 2
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -427.538324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.538324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.339177 (E_RNA)
where:
Base-Base interactions energy: -285.249
where: short stacking energy: -109.845
Base-Backbone interact. energy: -2.020
local terms energy: -142.070933
where:
bonds (distance) C4'-P energy: -27.364
bonds (distance) P-C4' energy: -29.897
flat angles C4'-P-C4' energy: -26.156
flat angles P-C4'-P energy: -24.479
tors. eta vs tors. theta energy: -34.175
Dist. restrs. and SS energy: 1.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -537.354465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.354465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.034483 (E_RNA)
where:
Base-Base interactions energy: -372.940
where: short stacking energy: -147.588
Base-Backbone interact. energy: -0.737
local terms energy: -164.357778
where:
bonds (distance) C4'-P energy: -26.574
bonds (distance) P-C4' energy: -34.754
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -23.783
tors. eta vs tors. theta energy: -46.748
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: 2, replica: 5
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -530.678932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.678932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.153277 (E_RNA)
where:
Base-Base interactions energy: -366.898
where: short stacking energy: -146.830
Base-Backbone interact. energy: -0.757
local terms energy: -163.498892
where:
bonds (distance) C4'-P energy: -34.836
bonds (distance) P-C4' energy: -33.269
flat angles C4'-P-C4' energy: -32.906
flat angles P-C4'-P energy: -18.887
tors. eta vs tors. theta energy: -43.601
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: 3
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -540.076559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.076559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.668357 (E_RNA)
where:
Base-Base interactions energy: -380.146
where: short stacking energy: -155.196
Base-Backbone interact. energy: -1.002
local terms energy: -159.520093
where:
bonds (distance) C4'-P energy: -31.120
bonds (distance) P-C4' energy: -30.017
flat angles C4'-P-C4' energy: -37.304
flat angles P-C4'-P energy: -14.620
tors. eta vs tors. theta energy: -46.459
Dist. restrs. and SS energy: 0.592 (S_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: 458
Temperature: 1.050000
Total energy: -497.432591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.432591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.597256 (E_RNA)
where:
Base-Base interactions energy: -351.529
where: short stacking energy: -116.607
Base-Backbone interact. energy: -0.929
local terms energy: -147.138597
where:
bonds (distance) C4'-P energy: -30.398
bonds (distance) P-C4' energy: -31.961
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -32.445
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: 5, replica: 4
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -497.553494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.553494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.983523 (E_RNA)
where:
Base-Base interactions energy: -353.133
where: short stacking energy: -135.482
Base-Backbone interact. energy: -0.370
local terms energy: -144.480704
where:
bonds (distance) C4'-P energy: -25.736
bonds (distance) P-C4' energy: -29.120
flat angles C4'-P-C4' energy: -31.795
flat angles P-C4'-P energy: -23.279
tors. eta vs tors. theta energy: -34.551
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -477.621032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.621032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.130740 (E_RNA)
where:
Base-Base interactions energy: -328.128
where: short stacking energy: -136.155
Base-Backbone interact. energy: 1.380
local terms energy: -151.381908
where:
bonds (distance) C4'-P energy: -29.145
bonds (distance) P-C4' energy: -33.138
flat angles C4'-P-C4' energy: -32.688
flat angles P-C4'-P energy: -20.835
tors. eta vs tors. theta energy: -35.576
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -450.794603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.794603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.680802 (E_RNA)
where:
Base-Base interactions energy: -307.708
where: short stacking energy: -122.858
Base-Backbone interact. energy: 0.794
local terms energy: -144.767041
where:
bonds (distance) C4'-P energy: -31.661
bonds (distance) P-C4' energy: -30.838
flat angles C4'-P-C4' energy: -34.535
flat angles P-C4'-P energy: -16.636
tors. eta vs tors. theta energy: -31.097
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: 8, replica: 6
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -463.121031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.121031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.748597 (E_RNA)
where:
Base-Base interactions energy: -335.029
where: short stacking energy: -126.671
Base-Backbone interact. energy: -1.105
local terms energy: -127.614872
where:
bonds (distance) C4'-P energy: -27.313
bonds (distance) P-C4' energy: -23.654
flat angles C4'-P-C4' energy: -30.780
flat angles P-C4'-P energy: -14.574
tors. eta vs tors. theta energy: -31.293
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: 8
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -441.674564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.674564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.760455 (E_RNA)
where:
Base-Base interactions energy: -300.814
where: short stacking energy: -117.324
Base-Backbone interact. energy: -0.444
local terms energy: -140.502912
where:
bonds (distance) C4'-P energy: -31.892
bonds (distance) P-C4' energy: -31.212
flat angles C4'-P-C4' energy: -26.222
flat angles P-C4'-P energy: -16.697
tors. eta vs tors. theta energy: -34.481
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: 10, replica: 2
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -413.831427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.831427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.745602 (E_RNA)
where:
Base-Base interactions energy: -292.679
where: short stacking energy: -110.725
Base-Backbone interact. energy: -0.653
local terms energy: -121.413417
where:
bonds (distance) C4'-P energy: -13.019
bonds (distance) P-C4' energy: -27.694
flat angles C4'-P-C4' energy: -27.094
flat angles P-C4'-P energy: -24.196
tors. eta vs tors. theta energy: -29.410
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: 1
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -550.808557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.808557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.305328 (E_RNA)
where:
Base-Base interactions energy: -375.696
where: short stacking energy: -146.807
Base-Backbone interact. energy: 0.928
local terms energy: -176.537900
where:
bonds (distance) C4'-P energy: -33.596
bonds (distance) P-C4' energy: -37.540
flat angles C4'-P-C4' energy: -37.173
flat angles P-C4'-P energy: -26.054
tors. eta vs tors. theta energy: -42.175
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: 3
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -530.187988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.187988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.601780 (E_RNA)
where:
Base-Base interactions energy: -364.399
where: short stacking energy: -137.460
Base-Backbone interact. energy: -0.122
local terms energy: -166.080488
where:
bonds (distance) C4'-P energy: -30.707
bonds (distance) P-C4' energy: -32.191
flat angles C4'-P-C4' energy: -38.478
flat angles P-C4'-P energy: -17.698
tors. eta vs tors. theta energy: -47.006
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: 3, replica: 5
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -523.066404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.066404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.322783 (E_RNA)
where:
Base-Base interactions energy: -351.984
where: short stacking energy: -136.861
Base-Backbone interact. energy: -1.193
local terms energy: -170.146382
where:
bonds (distance) C4'-P energy: -30.587
bonds (distance) P-C4' energy: -34.224
flat angles C4'-P-C4' energy: -36.964
flat angles P-C4'-P energy: -28.358
tors. eta vs tors. theta energy: -40.013
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: 4
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -497.434743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.434743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.835144 (E_RNA)
where:
Base-Base interactions energy: -333.318
where: short stacking energy: -133.684
Base-Backbone interact. energy: -1.895
local terms energy: -162.622178
where:
bonds (distance) C4'-P energy: -29.481
bonds (distance) P-C4' energy: -33.154
flat angles C4'-P-C4' energy: -36.793
flat angles P-C4'-P energy: -24.685
tors. eta vs tors. theta energy: -38.509
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: 5, replica: 10
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -478.361180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.361180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.574561 (E_RNA)
where:
Base-Base interactions energy: -341.739
where: short stacking energy: -127.195
Base-Backbone interact. energy: -0.246
local terms energy: -136.589636
where:
bonds (distance) C4'-P energy: -22.858
bonds (distance) P-C4' energy: -28.910
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -18.656
tors. eta vs tors. theta energy: -33.739
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: 7
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -474.750622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.750622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.315745 (E_RNA)
where:
Base-Base interactions energy: -326.478
where: short stacking energy: -135.913
Base-Backbone interact. energy: 1.525
local terms energy: -150.362561
where:
bonds (distance) C4'-P energy: -26.355
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -32.415
flat angles P-C4'-P energy: -24.075
tors. eta vs tors. theta energy: -37.551
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: 7, replica: 9
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -434.796782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.796782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.174148 (E_RNA)
where:
Base-Base interactions energy: -301.577
where: short stacking energy: -114.065
Base-Backbone interact. energy: -0.852
local terms energy: -135.745815
where:
bonds (distance) C4'-P energy: -25.103
bonds (distance) P-C4' energy: -36.547
flat angles C4'-P-C4' energy: -31.801
flat angles P-C4'-P energy: -12.486
tors. eta vs tors. theta energy: -29.809
Dist. restrs. and SS energy: 3.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -466.599852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.599852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.867777 (E_RNA)
where:
Base-Base interactions energy: -329.097
where: short stacking energy: -127.098
Base-Backbone interact. energy: 1.156
local terms energy: -139.926263
where:
bonds (distance) C4'-P energy: -25.085
bonds (distance) P-C4' energy: -25.485
flat angles C4'-P-C4' energy: -34.318
flat angles P-C4'-P energy: -19.395
tors. eta vs tors. theta energy: -35.644
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: 9, replica: 6
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -453.645678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.645678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.615665 (E_RNA)
where:
Base-Base interactions energy: -317.039
where: short stacking energy: -127.139
Base-Backbone interact. energy: -0.891
local terms energy: -136.685989
where:
bonds (distance) C4'-P energy: -30.625
bonds (distance) P-C4' energy: -27.390
flat angles C4'-P-C4' energy: -31.778
flat angles P-C4'-P energy: -19.123
tors. eta vs tors. theta energy: -27.770
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: 10, replica: 2
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -436.289547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.289547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.875856 (E_RNA)
where:
Base-Base interactions energy: -313.213
where: short stacking energy: -120.672
Base-Backbone interact. energy: -1.654
local terms energy: -122.009566
where:
bonds (distance) C4'-P energy: -26.668
bonds (distance) P-C4' energy: -27.980
flat angles C4'-P-C4' energy: -26.063
flat angles P-C4'-P energy: -8.741
tors. eta vs tors. theta energy: -32.557
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: 1
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -542.047850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.047850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.072201 (E_RNA)
where:
Base-Base interactions energy: -375.993
where: short stacking energy: -153.699
Base-Backbone interact. energy: 0.448
local terms energy: -167.527317
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -35.120
flat angles C4'-P-C4' energy: -37.171
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -44.621
Dist. restrs. and SS energy: 1.024 (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: 3
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -534.362725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.362725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.276692 (E_RNA)
where:
Base-Base interactions energy: -365.841
where: short stacking energy: -156.682
Base-Backbone interact. energy: -2.403
local terms energy: -167.032611
where:
bonds (distance) C4'-P energy: -34.729
bonds (distance) P-C4' energy: -35.256
flat angles C4'-P-C4' energy: -35.222
flat angles P-C4'-P energy: -16.136
tors. eta vs tors. theta energy: -45.691
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: 3, replica: 5
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -520.923011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.923011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.239894 (E_RNA)
where:
Base-Base interactions energy: -368.558
where: short stacking energy: -146.403
Base-Backbone interact. energy: -1.407
local terms energy: -151.274830
where:
bonds (distance) C4'-P energy: -31.751
bonds (distance) P-C4' energy: -28.302
flat angles C4'-P-C4' energy: -28.641
flat angles P-C4'-P energy: -21.453
tors. eta vs tors. theta energy: -41.128
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: 4, replica: 4
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -509.643560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.643560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.393506 (E_RNA)
where:
Base-Base interactions energy: -354.975
where: short stacking energy: -147.272
Base-Backbone interact. energy: -0.491
local terms energy: -154.926764
where:
bonds (distance) C4'-P energy: -32.741
bonds (distance) P-C4' energy: -34.922
flat angles C4'-P-C4' energy: -30.797
flat angles P-C4'-P energy: -16.940
tors. eta vs tors. theta energy: -39.527
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -491.074402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.074402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.073542 (E_RNA)
where:
Base-Base interactions energy: -351.546
where: short stacking energy: -141.318
Base-Backbone interact. energy: -0.185
local terms energy: -140.342681
where:
bonds (distance) C4'-P energy: -24.588
bonds (distance) P-C4' energy: -28.061
flat angles C4'-P-C4' energy: -30.892
flat angles P-C4'-P energy: -16.739
tors. eta vs tors. theta energy: -40.064
Dist. restrs. and SS energy: 0.999 (S_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: 460
Temperature: 1.150000
Total energy: -481.699895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.699895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.410043 (E_RNA)
where:
Base-Base interactions energy: -344.401
where: short stacking energy: -125.202
Base-Backbone interact. energy: 1.670
local terms energy: -139.679097
where:
bonds (distance) C4'-P energy: -24.713
bonds (distance) P-C4' energy: -32.591
flat angles C4'-P-C4' energy: -26.542
flat angles P-C4'-P energy: -23.225
tors. eta vs tors. theta energy: -32.608
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: 7, replica: 8
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -469.249042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.249042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.957127 (E_RNA)
where:
Base-Base interactions energy: -337.616
where: short stacking energy: -118.636
Base-Backbone interact. energy: -0.709
local terms energy: -131.632347
where:
bonds (distance) C4'-P energy: -30.180
bonds (distance) P-C4' energy: -17.018
flat angles C4'-P-C4' energy: -36.662
flat angles P-C4'-P energy: -19.156
tors. eta vs tors. theta energy: -28.617
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -434.428878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.428878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.082888 (E_RNA)
where:
Base-Base interactions energy: -305.946
where: short stacking energy: -120.547
Base-Backbone interact. energy: -0.208
local terms energy: -129.928984
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -33.423
flat angles C4'-P-C4' energy: -29.327
flat angles P-C4'-P energy: -12.148
tors. eta vs tors. theta energy: -29.046
Dist. restrs. and SS energy: 1.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -446.530538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.530538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.486237 (E_RNA)
where:
Base-Base interactions energy: -322.984
where: short stacking energy: -120.965
Base-Backbone interact. energy: -0.336
local terms energy: -124.167008
where:
bonds (distance) C4'-P energy: -30.797
bonds (distance) P-C4' energy: -28.645
flat angles C4'-P-C4' energy: -22.010
flat angles P-C4'-P energy: -10.046
tors. eta vs tors. theta energy: -32.670
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: 6
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -430.649713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.649713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.456837 (E_RNA)
where:
Base-Base interactions energy: -296.147
where: short stacking energy: -112.123
Base-Backbone interact. energy: -0.457
local terms energy: -134.852218
where:
bonds (distance) C4'-P energy: -21.852
bonds (distance) P-C4' energy: -32.759
flat angles C4'-P-C4' energy: -29.626
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -29.721
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: 1
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -542.643874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.643874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.492946 (E_RNA)
where:
Base-Base interactions energy: -384.290
where: short stacking energy: -145.419
Base-Backbone interact. energy: -0.670
local terms energy: -158.533469
where:
bonds (distance) C4'-P energy: -29.439
bonds (distance) P-C4' energy: -34.865
flat angles C4'-P-C4' energy: -30.756
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -41.964
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -533.678601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.678601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.121855 (E_RNA)
where:
Base-Base interactions energy: -369.165
where: short stacking energy: -143.499
Base-Backbone interact. energy: -1.359
local terms energy: -163.598216
where:
bonds (distance) C4'-P energy: -30.489
bonds (distance) P-C4' energy: -33.957
flat angles C4'-P-C4' energy: -34.981
flat angles P-C4'-P energy: -25.115
tors. eta vs tors. theta energy: -39.056
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: 3, replica: 3
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -526.954029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.954029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.183078 (E_RNA)
where:
Base-Base interactions energy: -365.545
where: short stacking energy: -149.975
Base-Backbone interact. energy: -0.864
local terms energy: -160.774003
where:
bonds (distance) C4'-P energy: -26.014
bonds (distance) P-C4' energy: -33.373
flat angles C4'-P-C4' energy: -35.566
flat angles P-C4'-P energy: -24.904
tors. eta vs tors. theta energy: -40.918
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: 4
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -508.459914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.459914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.711505 (E_RNA)
where:
Base-Base interactions energy: -342.733
where: short stacking energy: -127.540
Base-Backbone interact. energy: -0.771
local terms energy: -165.207418
where:
bonds (distance) C4'-P energy: -25.050
bonds (distance) P-C4' energy: -37.184
flat angles C4'-P-C4' energy: -35.898
flat angles P-C4'-P energy: -29.993
tors. eta vs tors. theta energy: -37.082
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: 7
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -482.909567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.909567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.208286 (E_RNA)
where:
Base-Base interactions energy: -332.172
where: short stacking energy: -145.954
Base-Backbone interact. energy: 1.231
local terms energy: -152.267095
where:
bonds (distance) C4'-P energy: -30.039
bonds (distance) P-C4' energy: -36.852
flat angles C4'-P-C4' energy: -24.890
flat angles P-C4'-P energy: -19.401
tors. eta vs tors. theta energy: -41.085
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: 6, replica: 10
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -498.090401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.090401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.415601 (E_RNA)
where:
Base-Base interactions energy: -335.628
where: short stacking energy: -141.419
Base-Backbone interact. energy: -0.647
local terms energy: -162.140438
where:
bonds (distance) C4'-P energy: -28.921
bonds (distance) P-C4' energy: -35.578
flat angles C4'-P-C4' energy: -36.540
flat angles P-C4'-P energy: -22.265
tors. eta vs tors. theta energy: -38.838
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: 8
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -462.165597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.165597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.463468 (E_RNA)
where:
Base-Base interactions energy: -328.334
where: short stacking energy: -122.846
Base-Backbone interact. energy: -0.784
local terms energy: -133.344843
where:
bonds (distance) C4'-P energy: -19.737
bonds (distance) P-C4' energy: -29.570
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -20.304
tors. eta vs tors. theta energy: -34.357
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: 2
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -455.058243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.058243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.275201 (E_RNA)
where:
Base-Base interactions energy: -321.459
where: short stacking energy: -127.742
Base-Backbone interact. energy: -0.399
local terms energy: -134.416596
where:
bonds (distance) C4'-P energy: -26.833
bonds (distance) P-C4' energy: -17.529
flat angles C4'-P-C4' energy: -32.985
flat angles P-C4'-P energy: -22.497
tors. eta vs tors. theta energy: -34.573
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: 9, replica: 9
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -422.998389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.998389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.754005 (E_RNA)
where:
Base-Base interactions energy: -286.825
where: short stacking energy: -106.377
Base-Backbone interact. energy: -0.603
local terms energy: -137.325653
where:
bonds (distance) C4'-P energy: -26.664
bonds (distance) P-C4' energy: -37.130
flat angles C4'-P-C4' energy: -32.301
flat angles P-C4'-P energy: -18.599
tors. eta vs tors. theta energy: -22.631
Dist. restrs. and SS energy: 1.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -437.233712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.233712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.612154 (E_RNA)
where:
Base-Base interactions energy: -301.847
where: short stacking energy: -124.670
Base-Backbone interact. energy: 5.138
local terms energy: -140.903288
where:
bonds (distance) C4'-P energy: -29.127
bonds (distance) P-C4' energy: -29.202
flat angles C4'-P-C4' energy: -30.209
flat angles P-C4'-P energy: -23.588
tors. eta vs tors. theta energy: -28.777
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -549.912155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.912155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.472168 (E_RNA)
where:
Base-Base interactions energy: -382.015
where: short stacking energy: -142.097
Base-Backbone interact. energy: 0.065
local terms energy: -168.522651
where:
bonds (distance) C4'-P energy: -34.277
bonds (distance) P-C4' energy: -33.025
flat angles C4'-P-C4' energy: -38.808
flat angles P-C4'-P energy: -21.750
tors. eta vs tors. theta energy: -40.663
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: 2, replica: 5
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -538.550951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.550951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.309972 (E_RNA)
where:
Base-Base interactions energy: -372.463
where: short stacking energy: -156.784
Base-Backbone interact. energy: -0.900
local terms energy: -165.946713
where:
bonds (distance) C4'-P energy: -35.208
bonds (distance) P-C4' energy: -32.174
flat angles C4'-P-C4' energy: -36.477
flat angles P-C4'-P energy: -14.890
tors. eta vs tors. theta energy: -47.197
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: 3, replica: 4
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -510.824062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.824062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.210527 (E_RNA)
where:
Base-Base interactions energy: -348.062
where: short stacking energy: -140.705
Base-Backbone interact. energy: -1.377
local terms energy: -161.771580
where:
bonds (distance) C4'-P energy: -28.167
bonds (distance) P-C4' energy: -34.933
flat angles C4'-P-C4' energy: -36.763
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -40.073
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: 4, replica: 3
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -517.788938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.788938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.229382 (E_RNA)
where:
Base-Base interactions energy: -358.481
where: short stacking energy: -139.184
Base-Backbone interact. energy: -1.625
local terms energy: -158.123545
where:
bonds (distance) C4'-P energy: -31.320
bonds (distance) P-C4' energy: -34.225
flat angles C4'-P-C4' energy: -30.470
flat angles P-C4'-P energy: -16.498
tors. eta vs tors. theta energy: -45.610
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -483.711159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.711159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.701500 (E_RNA)
where:
Base-Base interactions energy: -334.856
where: short stacking energy: -134.650
Base-Backbone interact. energy: -0.564
local terms energy: -149.281529
where:
bonds (distance) C4'-P energy: -32.272
bonds (distance) P-C4' energy: -30.380
flat angles C4'-P-C4' energy: -33.871
flat angles P-C4'-P energy: -13.558
tors. eta vs tors. theta energy: -39.201
Dist. restrs. and SS energy: 0.990 (S_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: 462
Temperature: 1.150000
Total energy: -485.098557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.098557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.351182 (E_RNA)
where:
Base-Base interactions energy: -337.098
where: short stacking energy: -130.730
Base-Backbone interact. energy: -1.747
local terms energy: -146.506030
where:
bonds (distance) C4'-P energy: -23.534
bonds (distance) P-C4' energy: -30.484
flat angles C4'-P-C4' energy: -27.454
flat angles P-C4'-P energy: -26.352
tors. eta vs tors. theta energy: -38.682
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: 2
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -480.013808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.013808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.799056 (E_RNA)
where:
Base-Base interactions energy: -330.757
where: short stacking energy: -123.711
Base-Backbone interact. energy: -2.763
local terms energy: -147.279337
where:
bonds (distance) C4'-P energy: -27.034
bonds (distance) P-C4' energy: -30.469
flat angles C4'-P-C4' energy: -34.485
flat angles P-C4'-P energy: -17.678
tors. eta vs tors. theta energy: -37.614
Dist. restrs. and SS energy: 0.785 (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: 8
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -440.785262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.785262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.908108 (E_RNA)
where:
Base-Base interactions energy: -300.822
where: short stacking energy: -108.899
Base-Backbone interact. energy: 0.229
local terms energy: -140.314844
where:
bonds (distance) C4'-P energy: -26.992
bonds (distance) P-C4' energy: -33.678
flat angles C4'-P-C4' energy: -26.658
flat angles P-C4'-P energy: -24.542
tors. eta vs tors. theta energy: -28.446
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -417.227140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.227140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.957201 (E_RNA)
where:
Base-Base interactions energy: -289.236
where: short stacking energy: -116.366
Base-Backbone interact. energy: -0.200
local terms energy: -128.520899
where:
bonds (distance) C4'-P energy: -29.136
bonds (distance) P-C4' energy: -27.847
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -14.617
tors. eta vs tors. theta energy: -26.069
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -405.072931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.072931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.008378 (E_RNA)
where:
Base-Base interactions energy: -263.570
where: short stacking energy: -102.769
Base-Backbone interact. energy: -0.341
local terms energy: -142.097860
where:
bonds (distance) C4'-P energy: -29.853
bonds (distance) P-C4' energy: -28.532
flat angles C4'-P-C4' energy: -32.145
flat angles P-C4'-P energy: -19.900
tors. eta vs tors. theta energy: -31.668
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: 1, replica: 1
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -545.819990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.819990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.054566 (E_RNA)
where:
Base-Base interactions energy: -380.519
where: short stacking energy: -155.162
Base-Backbone interact. energy: -1.656
local terms energy: -164.879387
where:
bonds (distance) C4'-P energy: -34.804
bonds (distance) P-C4' energy: -33.206
flat angles C4'-P-C4' energy: -30.717
flat angles P-C4'-P energy: -25.079
tors. eta vs tors. theta energy: -41.073
Dist. restrs. and SS energy: 1.235 (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: 5
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -531.326899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.326899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.163491 (E_RNA)
where:
Base-Base interactions energy: -367.458
where: short stacking energy: -153.182
Base-Backbone interact. energy: -1.229
local terms energy: -163.476455
where:
bonds (distance) C4'-P energy: -35.777
bonds (distance) P-C4' energy: -25.783
flat angles C4'-P-C4' energy: -34.290
flat angles P-C4'-P energy: -20.071
tors. eta vs tors. theta energy: -47.555
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: 3, replica: 4
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -511.401649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.401649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.810229 (E_RNA)
where:
Base-Base interactions energy: -355.870
where: short stacking energy: -148.250
Base-Backbone interact. energy: -0.627
local terms energy: -155.314011
where:
bonds (distance) C4'-P energy: -30.801
bonds (distance) P-C4' energy: -26.909
flat angles C4'-P-C4' energy: -36.950
flat angles P-C4'-P energy: -22.152
tors. eta vs tors. theta energy: -38.501
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: 4, replica: 3
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -523.712383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.712383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.965637 (E_RNA)
where:
Base-Base interactions energy: -361.882
where: short stacking energy: -138.869
Base-Backbone interact. energy: -0.249
local terms energy: -161.834403
where:
bonds (distance) C4'-P energy: -31.421
bonds (distance) P-C4' energy: -31.169
flat angles C4'-P-C4' energy: -35.651
flat angles P-C4'-P energy: -19.610
tors. eta vs tors. theta energy: -43.983
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -481.497868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.497868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.665059 (E_RNA)
where:
Base-Base interactions energy: -331.986
where: short stacking energy: -131.842
Base-Backbone interact. energy: -1.412
local terms energy: -148.267082
where:
bonds (distance) C4'-P energy: -30.805
bonds (distance) P-C4' energy: -22.613
flat angles C4'-P-C4' energy: -35.090
flat angles P-C4'-P energy: -26.314
tors. eta vs tors. theta energy: -33.446
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: 10
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -482.457221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.457221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.153957 (E_RNA)
where:
Base-Base interactions energy: -347.155
where: short stacking energy: -136.679
Base-Backbone interact. energy: -0.960
local terms energy: -135.039018
where:
bonds (distance) C4'-P energy: -21.870
bonds (distance) P-C4' energy: -21.469
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -21.324
tors. eta vs tors. theta energy: -39.986
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -469.324224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.324224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.539692 (E_RNA)
where:
Base-Base interactions energy: -328.799
where: short stacking energy: -118.667
Base-Backbone interact. energy: -0.663
local terms energy: -141.077916
where:
bonds (distance) C4'-P energy: -28.433
bonds (distance) P-C4' energy: -31.670
flat angles C4'-P-C4' energy: -24.115
flat angles P-C4'-P energy: -22.275
tors. eta vs tors. theta energy: -34.585
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -420.103286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.103286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.472897 (E_RNA)
where:
Base-Base interactions energy: -286.238
where: short stacking energy: -108.672
Base-Backbone interact. energy: -0.766
local terms energy: -133.469460
where:
bonds (distance) C4'-P energy: -25.458
bonds (distance) P-C4' energy: -29.040
flat angles C4'-P-C4' energy: -32.220
flat angles P-C4'-P energy: -19.904
tors. eta vs tors. theta energy: -26.848
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -447.703439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.703439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.246129 (E_RNA)
where:
Base-Base interactions energy: -306.504
where: short stacking energy: -120.405
Base-Backbone interact. energy: -1.077
local terms energy: -140.665536
where:
bonds (distance) C4'-P energy: -29.191
bonds (distance) P-C4' energy: -31.826
flat angles C4'-P-C4' energy: -35.868
flat angles P-C4'-P energy: -16.135
tors. eta vs tors. theta energy: -27.645
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -422.060127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.060127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.985886 (E_RNA)
where:
Base-Base interactions energy: -291.008
where: short stacking energy: -99.040
Base-Backbone interact. energy: -0.670
local terms energy: -131.308093
where:
bonds (distance) C4'-P energy: -32.307
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -26.390
flat angles P-C4'-P energy: -17.842
tors. eta vs tors. theta energy: -27.338
Dist. restrs. and SS energy: 0.926 (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: 1
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -550.153158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.153158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.534694 (E_RNA)
where:
Base-Base interactions energy: -384.499
where: short stacking energy: -148.725
Base-Backbone interact. energy: -0.535
local terms energy: -165.500696
where:
bonds (distance) C4'-P energy: -33.542
bonds (distance) P-C4' energy: -31.360
flat angles C4'-P-C4' energy: -38.561
flat angles P-C4'-P energy: -24.957
tors. eta vs tors. theta energy: -37.082
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -529.547348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.547348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.211222 (E_RNA)
where:
Base-Base interactions energy: -356.346
where: short stacking energy: -141.135
Base-Backbone interact. energy: 0.353
local terms energy: -174.217633
where:
bonds (distance) C4'-P energy: -34.088
bonds (distance) P-C4' energy: -38.886
flat angles C4'-P-C4' energy: -32.217
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -43.901
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: 3, replica: 3
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -527.574498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.574498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.897812 (E_RNA)
where:
Base-Base interactions energy: -364.365
where: short stacking energy: -144.582
Base-Backbone interact. energy: 0.480
local terms energy: -164.013414
where:
bonds (distance) C4'-P energy: -29.997
bonds (distance) P-C4' energy: -32.573
flat angles C4'-P-C4' energy: -32.239
flat angles P-C4'-P energy: -25.669
tors. eta vs tors. theta energy: -43.536
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -503.362445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.362445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.733453 (E_RNA)
where:
Base-Base interactions energy: -343.893
where: short stacking energy: -141.213
Base-Backbone interact. energy: -0.949
local terms energy: -158.891146
where:
bonds (distance) C4'-P energy: -33.087
bonds (distance) P-C4' energy: -28.947
flat angles C4'-P-C4' energy: -38.878
flat angles P-C4'-P energy: -17.029
tors. eta vs tors. theta energy: -40.951
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: 10
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -484.491166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.491166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.208476 (E_RNA)
where:
Base-Base interactions energy: -337.082
where: short stacking energy: -137.225
Base-Backbone interact. energy: -0.830
local terms energy: -147.296664
where:
bonds (distance) C4'-P energy: -34.274
bonds (distance) P-C4' energy: -28.392
flat angles C4'-P-C4' energy: -35.687
flat angles P-C4'-P energy: -16.959
tors. eta vs tors. theta energy: -31.985
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: 6, replica: 7
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -460.749037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.749037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.108897 (E_RNA)
where:
Base-Base interactions energy: -318.669
where: short stacking energy: -124.957
Base-Backbone interact. energy: -0.200
local terms energy: -142.239170
where:
bonds (distance) C4'-P energy: -29.749
bonds (distance) P-C4' energy: -30.785
flat angles C4'-P-C4' energy: -29.457
flat angles P-C4'-P energy: -17.878
tors. eta vs tors. theta energy: -34.370
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: 6
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -460.076407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.076407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.368002 (E_RNA)
where:
Base-Base interactions energy: -323.163
where: short stacking energy: -135.090
Base-Backbone interact. energy: -1.406
local terms energy: -135.798901
where:
bonds (distance) C4'-P energy: -24.057
bonds (distance) P-C4' energy: -26.995
flat angles C4'-P-C4' energy: -36.148
flat angles P-C4'-P energy: -16.444
tors. eta vs tors. theta energy: -32.154
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -462.849378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.849378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.379014 (E_RNA)
where:
Base-Base interactions energy: -321.949
where: short stacking energy: -127.706
Base-Backbone interact. energy: -0.590
local terms energy: -141.839840
where:
bonds (distance) C4'-P energy: -25.877
bonds (distance) P-C4' energy: -32.884
flat angles C4'-P-C4' energy: -27.743
flat angles P-C4'-P energy: -19.815
tors. eta vs tors. theta energy: -35.521
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -447.756741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.756741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.068947 (E_RNA)
where:
Base-Base interactions energy: -316.701
where: short stacking energy: -120.657
Base-Backbone interact. energy: -0.367
local terms energy: -131.001164
where:
bonds (distance) C4'-P energy: -30.502
bonds (distance) P-C4' energy: -24.815
flat angles C4'-P-C4' energy: -29.135
flat angles P-C4'-P energy: -12.658
tors. eta vs tors. theta energy: -33.892
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: 10, replica: 9
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -421.769166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.769166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.876572 (E_RNA)
where:
Base-Base interactions energy: -299.499
where: short stacking energy: -114.246
Base-Backbone interact. energy: -0.237
local terms energy: -123.139826
where:
bonds (distance) C4'-P energy: -23.589
bonds (distance) P-C4' energy: -23.404
flat angles C4'-P-C4' energy: -27.862
flat angles P-C4'-P energy: -18.448
tors. eta vs tors. theta energy: -29.836
Dist. restrs. and SS energy: 1.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -530.130257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.130257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.350259 (E_RNA)
where:
Base-Base interactions energy: -363.878
where: short stacking energy: -142.647
Base-Backbone interact. energy: -0.995
local terms energy: -165.477997
where:
bonds (distance) C4'-P energy: -34.895
bonds (distance) P-C4' energy: -36.074
flat angles C4'-P-C4' energy: -31.874
flat angles P-C4'-P energy: -22.998
tors. eta vs tors. theta energy: -39.637
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: 3
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -547.425097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.425097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.946218 (E_RNA)
where:
Base-Base interactions energy: -373.604
where: short stacking energy: -153.144
Base-Backbone interact. energy: -1.301
local terms energy: -173.040991
where:
bonds (distance) C4'-P energy: -29.979
bonds (distance) P-C4' energy: -36.051
flat angles C4'-P-C4' energy: -38.012
flat angles P-C4'-P energy: -23.771
tors. eta vs tors. theta energy: -45.228
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: 3, replica: 5
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -526.261847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.261847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.231567 (E_RNA)
where:
Base-Base interactions energy: -356.297
where: short stacking energy: -141.885
Base-Backbone interact. energy: -0.835
local terms energy: -170.099198
where:
bonds (distance) C4'-P energy: -29.987
bonds (distance) P-C4' energy: -36.129
flat angles C4'-P-C4' energy: -35.853
flat angles P-C4'-P energy: -27.892
tors. eta vs tors. theta energy: -40.239
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: 4, replica: 4
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -524.169137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.169137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.072864 (E_RNA)
where:
Base-Base interactions energy: -361.385
where: short stacking energy: -149.710
Base-Backbone interact. energy: -1.074
local terms energy: -162.614274
where:
bonds (distance) C4'-P energy: -28.839
bonds (distance) P-C4' energy: -31.786
flat angles C4'-P-C4' energy: -40.974
flat angles P-C4'-P energy: -21.233
tors. eta vs tors. theta energy: -39.783
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: 5, replica: 10
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -495.273666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.273666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.463630 (E_RNA)
where:
Base-Base interactions energy: -335.680
where: short stacking energy: -141.826
Base-Backbone interact. energy: -0.956
local terms energy: -158.827227
where:
bonds (distance) C4'-P energy: -31.914
bonds (distance) P-C4' energy: -30.706
flat angles C4'-P-C4' energy: -33.036
flat angles P-C4'-P energy: -21.250
tors. eta vs tors. theta energy: -41.922
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: 6
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -476.357327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.357327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.706970 (E_RNA)
where:
Base-Base interactions energy: -335.577
where: short stacking energy: -126.170
Base-Backbone interact. energy: -0.062
local terms energy: -141.067836
where:
bonds (distance) C4'-P energy: -25.838
bonds (distance) P-C4' energy: -30.574
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -23.053
tors. eta vs tors. theta energy: -30.398
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: 7, replica: 7
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -458.307600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.307600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.585361 (E_RNA)
where:
Base-Base interactions energy: -313.757
where: short stacking energy: -113.765
Base-Backbone interact. energy: -1.215
local terms energy: -144.613209
where:
bonds (distance) C4'-P energy: -24.956
bonds (distance) P-C4' energy: -35.343
flat angles C4'-P-C4' energy: -34.601
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -31.759
Dist. restrs. and SS energy: 1.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -464.020131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.020131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.440282 (E_RNA)
where:
Base-Base interactions energy: -316.073
where: short stacking energy: -128.978
Base-Backbone interact. energy: -0.490
local terms energy: -147.877320
where:
bonds (distance) C4'-P energy: -30.614
bonds (distance) P-C4' energy: -27.999
flat angles C4'-P-C4' energy: -33.207
flat angles P-C4'-P energy: -18.909
tors. eta vs tors. theta energy: -37.148
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: 2
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -427.225407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.225407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.800665 (E_RNA)
where:
Base-Base interactions energy: -312.823
where: short stacking energy: -117.620
Base-Backbone interact. energy: -0.527
local terms energy: -114.450870
where:
bonds (distance) C4'-P energy: -28.664
bonds (distance) P-C4' energy: -20.856
flat angles C4'-P-C4' energy: -19.828
flat angles P-C4'-P energy: -18.531
tors. eta vs tors. theta energy: -26.572
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: 465
Temperature: 1.350000
Total energy: -435.339876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.339876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.877006 (E_RNA)
where:
Base-Base interactions energy: -294.103
where: short stacking energy: -101.524
Base-Backbone interact. energy: 0.972
local terms energy: -142.746474
where:
bonds (distance) C4'-P energy: -31.873
bonds (distance) P-C4' energy: -32.942
flat angles C4'-P-C4' energy: -29.380
flat angles P-C4'-P energy: -18.944
tors. eta vs tors. theta energy: -29.608
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -548.892021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.892021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.207782 (E_RNA)
where:
Base-Base interactions energy: -373.115
where: short stacking energy: -157.345
Base-Backbone interact. energy: -0.163
local terms energy: -175.930639
where:
bonds (distance) C4'-P energy: -37.299
bonds (distance) P-C4' energy: -30.674
flat angles C4'-P-C4' energy: -39.466
flat angles P-C4'-P energy: -25.969
tors. eta vs tors. theta energy: -42.522
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: 1
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -517.402814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.402814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.053206 (E_RNA)
where:
Base-Base interactions energy: -360.370
where: short stacking energy: -145.158
Base-Backbone interact. energy: -0.487
local terms energy: -157.196108
where:
bonds (distance) C4'-P energy: -29.370
bonds (distance) P-C4' energy: -27.402
flat angles C4'-P-C4' energy: -37.100
flat angles P-C4'-P energy: -23.623
tors. eta vs tors. theta energy: -39.702
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: 3, replica: 5
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -504.388037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.388037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.220766 (E_RNA)
where:
Base-Base interactions energy: -351.386
where: short stacking energy: -144.340
Base-Backbone interact. energy: 1.114
local terms energy: -154.947837
where:
bonds (distance) C4'-P energy: -26.520
bonds (distance) P-C4' energy: -30.306
flat angles C4'-P-C4' energy: -33.311
flat angles P-C4'-P energy: -22.331
tors. eta vs tors. theta energy: -42.479
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: 4, replica: 4
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -513.054440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.054440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.160645 (E_RNA)
where:
Base-Base interactions energy: -344.761
where: short stacking energy: -148.077
Base-Backbone interact. energy: 0.088
local terms energy: -169.487949
where:
bonds (distance) C4'-P energy: -32.750
bonds (distance) P-C4' energy: -31.399
flat angles C4'-P-C4' energy: -34.926
flat angles P-C4'-P energy: -25.686
tors. eta vs tors. theta energy: -44.727
Dist. restrs. and SS energy: 1.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -490.585849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.585849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.984970 (E_RNA)
where:
Base-Base interactions energy: -335.409
where: short stacking energy: -139.461
Base-Backbone interact. energy: 0.110
local terms energy: -155.685888
where:
bonds (distance) C4'-P energy: -28.822
bonds (distance) P-C4' energy: -29.957
flat angles C4'-P-C4' energy: -34.051
flat angles P-C4'-P energy: -26.835
tors. eta vs tors. theta energy: -36.021
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: 466
Temperature: 1.150000
Total energy: -486.912674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.912674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.596481 (E_RNA)
where:
Base-Base interactions energy: -343.962
where: short stacking energy: -135.377
Base-Backbone interact. energy: -0.490
local terms energy: -143.145241
where:
bonds (distance) C4'-P energy: -30.004
bonds (distance) P-C4' energy: -23.851
flat angles C4'-P-C4' energy: -30.829
flat angles P-C4'-P energy: -17.115
tors. eta vs tors. theta energy: -41.346
Dist. restrs. and SS energy: 0.684 (S_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: 466
Temperature: 1.200000
Total energy: -456.112351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.112351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.370770 (E_RNA)
where:
Base-Base interactions energy: -311.240
where: short stacking energy: -123.077
Base-Backbone interact. energy: -1.483
local terms energy: -144.648072
where:
bonds (distance) C4'-P energy: -30.916
bonds (distance) P-C4' energy: -32.847
flat angles C4'-P-C4' energy: -30.204
flat angles P-C4'-P energy: -17.899
tors. eta vs tors. theta energy: -32.782
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -444.053770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.053770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.448302 (E_RNA)
where:
Base-Base interactions energy: -307.143
where: short stacking energy: -116.409
Base-Backbone interact. energy: -1.300
local terms energy: -136.005993
where:
bonds (distance) C4'-P energy: -34.693
bonds (distance) P-C4' energy: -25.309
flat angles C4'-P-C4' energy: -31.826
flat angles P-C4'-P energy: -16.058
tors. eta vs tors. theta energy: -28.119
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -432.199515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.199515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.548782 (E_RNA)
where:
Base-Base interactions energy: -301.925
where: short stacking energy: -115.546
Base-Backbone interact. energy: 0.966
local terms energy: -131.589987
where:
bonds (distance) C4'-P energy: -31.040
bonds (distance) P-C4' energy: -21.633
flat angles C4'-P-C4' energy: -30.711
flat angles P-C4'-P energy: -20.515
tors. eta vs tors. theta energy: -27.691
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: 466
Temperature: 1.350000
Total energy: -410.604858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.604858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.186678 (E_RNA)
where:
Base-Base interactions energy: -305.442
where: short stacking energy: -114.414
Base-Backbone interact. energy: 0.778
local terms energy: -106.522688
where:
bonds (distance) C4'-P energy: -16.076
bonds (distance) P-C4' energy: -25.623
flat angles C4'-P-C4' energy: -29.291
flat angles P-C4'-P energy: -10.769
tors. eta vs tors. theta energy: -24.763
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -541.920424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.920424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.275765 (E_RNA)
where:
Base-Base interactions energy: -370.002
where: short stacking energy: -150.102
Base-Backbone interact. energy: 1.688
local terms energy: -173.961377
where:
bonds (distance) C4'-P energy: -38.153
bonds (distance) P-C4' energy: -32.547
flat angles C4'-P-C4' energy: -35.362
flat angles P-C4'-P energy: -25.589
tors. eta vs tors. theta energy: -42.311
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: 5
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -531.382872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.382872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.955391 (E_RNA)
where:
Base-Base interactions energy: -364.358
where: short stacking energy: -137.460
Base-Backbone interact. energy: -1.773
local terms energy: -165.823879
where:
bonds (distance) C4'-P energy: -33.918
bonds (distance) P-C4' energy: -25.696
flat angles C4'-P-C4' energy: -36.549
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -47.077
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: 3, replica: 1
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -506.223469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.223469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.000860 (E_RNA)
where:
Base-Base interactions energy: -338.862
where: short stacking energy: -141.815
Base-Backbone interact. energy: -0.761
local terms energy: -167.377744
where:
bonds (distance) C4'-P energy: -31.057
bonds (distance) P-C4' energy: -36.148
flat angles C4'-P-C4' energy: -34.935
flat angles P-C4'-P energy: -25.629
tors. eta vs tors. theta energy: -39.610
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: 4, replica: 4
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -507.084338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.084338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.828843 (E_RNA)
where:
Base-Base interactions energy: -354.106
where: short stacking energy: -152.825
Base-Backbone interact. energy: 1.145
local terms energy: -154.868152
where:
bonds (distance) C4'-P energy: -29.667
bonds (distance) P-C4' energy: -32.330
flat angles C4'-P-C4' energy: -29.915
flat angles P-C4'-P energy: -22.776
tors. eta vs tors. theta energy: -40.180
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: 5, replica: 6
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -481.351559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.351559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.577911 (E_RNA)
where:
Base-Base interactions energy: -331.160
where: short stacking energy: -130.087
Base-Backbone interact. energy: -1.009
local terms energy: -149.409633
where:
bonds (distance) C4'-P energy: -28.013
bonds (distance) P-C4' energy: -36.228
flat angles C4'-P-C4' energy: -33.506
flat angles P-C4'-P energy: -13.019
tors. eta vs tors. theta energy: -38.643
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -472.734510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.734510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.402501 (E_RNA)
where:
Base-Base interactions energy: -332.596
where: short stacking energy: -131.446
Base-Backbone interact. energy: 0.656
local terms energy: -141.462252
where:
bonds (distance) C4'-P energy: -28.075
bonds (distance) P-C4' energy: -26.340
flat angles C4'-P-C4' energy: -30.679
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -36.222
Dist. restrs. and SS energy: 0.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -462.674559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.674559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.812804 (E_RNA)
where:
Base-Base interactions energy: -319.590
where: short stacking energy: -123.772
Base-Backbone interact. energy: -0.886
local terms energy: -142.336862
where:
bonds (distance) C4'-P energy: -28.533
bonds (distance) P-C4' energy: -33.023
flat angles C4'-P-C4' energy: -33.546
flat angles P-C4'-P energy: -13.584
tors. eta vs tors. theta energy: -33.650
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -447.032300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.032300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.903633 (E_RNA)
where:
Base-Base interactions energy: -319.068
where: short stacking energy: -122.523
Base-Backbone interact. energy: -0.717
local terms energy: -129.117802
where:
bonds (distance) C4'-P energy: -21.523
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -34.577
flat angles P-C4'-P energy: -9.287
tors. eta vs tors. theta energy: -35.679
Dist. restrs. and SS energy: 1.871 (S_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: 467
Temperature: 1.300000
Total energy: -408.363484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.363484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.351018 (E_RNA)
where:
Base-Base interactions energy: -286.862
where: short stacking energy: -108.564
Base-Backbone interact. energy: -1.175
local terms energy: -121.314224
where:
bonds (distance) C4'-P energy: -30.781
bonds (distance) P-C4' energy: -24.317
flat angles C4'-P-C4' energy: -21.097
flat angles P-C4'-P energy: -17.905
tors. eta vs tors. theta energy: -27.214
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -414.355200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.355200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.745420 (E_RNA)
where:
Base-Base interactions energy: -278.878
where: short stacking energy: -94.838
Base-Backbone interact. energy: 0.013
local terms energy: -135.880765
where:
bonds (distance) C4'-P energy: -29.565
bonds (distance) P-C4' energy: -22.839
flat angles C4'-P-C4' energy: -36.563
flat angles P-C4'-P energy: -21.546
tors. eta vs tors. theta energy: -25.368
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: 1, replica: 5
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -541.336050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.336050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.786569 (E_RNA)
where:
Base-Base interactions energy: -375.557
where: short stacking energy: -156.586
Base-Backbone interact. energy: -1.018
local terms energy: -165.211476
where:
bonds (distance) C4'-P energy: -32.002
bonds (distance) P-C4' energy: -26.771
flat angles C4'-P-C4' energy: -35.707
flat angles P-C4'-P energy: -26.881
tors. eta vs tors. theta energy: -43.851
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: 3
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -527.427790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.427790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.507751 (E_RNA)
where:
Base-Base interactions energy: -371.049
where: short stacking energy: -157.339
Base-Backbone interact. energy: -0.639
local terms energy: -155.820157
where:
bonds (distance) C4'-P energy: -34.314
bonds (distance) P-C4' energy: -30.858
flat angles C4'-P-C4' energy: -34.810
flat angles P-C4'-P energy: -12.382
tors. eta vs tors. theta energy: -43.457
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -515.878855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.878855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.891453 (E_RNA)
where:
Base-Base interactions energy: -358.817
where: short stacking energy: -139.277
Base-Backbone interact. energy: -0.559
local terms energy: -157.515552
where:
bonds (distance) C4'-P energy: -28.639
bonds (distance) P-C4' energy: -33.033
flat angles C4'-P-C4' energy: -38.268
flat angles P-C4'-P energy: -18.111
tors. eta vs tors. theta energy: -39.464
Dist. restrs. and SS energy: 1.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -507.951335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.951335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.443960 (E_RNA)
where:
Base-Base interactions energy: -345.704
where: short stacking energy: -150.340
Base-Backbone interact. energy: -0.410
local terms energy: -162.329789
where:
bonds (distance) C4'-P energy: -35.769
bonds (distance) P-C4' energy: -28.713
flat angles C4'-P-C4' energy: -34.417
flat angles P-C4'-P energy: -23.741
tors. eta vs tors. theta energy: -39.690
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -497.037376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.037376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.417912 (E_RNA)
where:
Base-Base interactions energy: -342.991
where: short stacking energy: -140.318
Base-Backbone interact. energy: -0.777
local terms energy: -153.649177
where:
bonds (distance) C4'-P energy: -28.333
bonds (distance) P-C4' energy: -28.134
flat angles C4'-P-C4' energy: -31.166
flat angles P-C4'-P energy: -23.665
tors. eta vs tors. theta energy: -42.351
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: 6
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -464.687179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.687179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.015189 (E_RNA)
where:
Base-Base interactions energy: -329.366
where: short stacking energy: -131.528
Base-Backbone interact. energy: 3.924
local terms energy: -139.572753
where:
bonds (distance) C4'-P energy: -26.556
bonds (distance) P-C4' energy: -29.658
flat angles C4'-P-C4' energy: -28.013
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -34.594
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: 8
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -467.220290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.220290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.344923 (E_RNA)
where:
Base-Base interactions energy: -324.393
where: short stacking energy: -121.914
Base-Backbone interact. energy: -0.725
local terms energy: -142.227144
where:
bonds (distance) C4'-P energy: -28.884
bonds (distance) P-C4' energy: -34.156
flat angles C4'-P-C4' energy: -29.816
flat angles P-C4'-P energy: -19.651
tors. eta vs tors. theta energy: -29.720
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: 8, replica: 2
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -456.097608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.097608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.433731 (E_RNA)
where:
Base-Base interactions energy: -325.806
where: short stacking energy: -136.258
Base-Backbone interact. energy: 1.027
local terms energy: -131.655574
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -19.886
flat angles C4'-P-C4' energy: -33.581
flat angles P-C4'-P energy: -18.989
tors. eta vs tors. theta energy: -33.192
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: 9
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -438.359550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.359550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.532002 (E_RNA)
where:
Base-Base interactions energy: -316.128
where: short stacking energy: -113.216
Base-Backbone interact. energy: -0.815
local terms energy: -121.588603
where:
bonds (distance) C4'-P energy: -13.920
bonds (distance) P-C4' energy: -26.163
flat angles C4'-P-C4' energy: -34.215
flat angles P-C4'-P energy: -16.272
tors. eta vs tors. theta energy: -31.020
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: 10, replica: 7
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -421.308353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.308353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.843015 (E_RNA)
where:
Base-Base interactions energy: -295.489
where: short stacking energy: -110.600
Base-Backbone interact. energy: -1.593
local terms energy: -124.761460
where:
bonds (distance) C4'-P energy: -29.267
bonds (distance) P-C4' energy: -28.561
flat angles C4'-P-C4' energy: -22.556
flat angles P-C4'-P energy: -14.635
tors. eta vs tors. theta energy: -29.743
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -538.936910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.936910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.448326 (E_RNA)
where:
Base-Base interactions energy: -369.753
where: short stacking energy: -154.328
Base-Backbone interact. energy: -0.029
local terms energy: -169.666374
where:
bonds (distance) C4'-P energy: -31.397
bonds (distance) P-C4' energy: -34.180
flat angles C4'-P-C4' energy: -31.858
flat angles P-C4'-P energy: -28.089
tors. eta vs tors. theta energy: -44.142
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: 2, replica: 3
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -529.918246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.918246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.163847 (E_RNA)
where:
Base-Base interactions energy: -363.665
where: short stacking energy: -146.543
Base-Backbone interact. energy: -0.571
local terms energy: -165.928220
where:
bonds (distance) C4'-P energy: -33.686
bonds (distance) P-C4' energy: -31.847
flat angles C4'-P-C4' energy: -37.814
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -41.352
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: 3, replica: 1
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -513.445092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.445092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.911805 (E_RNA)
where:
Base-Base interactions energy: -358.489
where: short stacking energy: -136.708
Base-Backbone interact. energy: -0.800
local terms energy: -155.622735
where:
bonds (distance) C4'-P energy: -36.600
bonds (distance) P-C4' energy: -29.494
flat angles C4'-P-C4' energy: -34.553
flat angles P-C4'-P energy: -18.322
tors. eta vs tors. theta energy: -36.654
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -516.739939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.739939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.060323 (E_RNA)
where:
Base-Base interactions energy: -354.203
where: short stacking energy: -138.830
Base-Backbone interact. energy: -2.091
local terms energy: -160.766634
where:
bonds (distance) C4'-P energy: -29.931
bonds (distance) P-C4' energy: -34.497
flat angles C4'-P-C4' energy: -33.113
flat angles P-C4'-P energy: -25.225
tors. eta vs tors. theta energy: -38.000
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -508.522667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.522667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.115945 (E_RNA)
where:
Base-Base interactions energy: -348.807
where: short stacking energy: -138.095
Base-Backbone interact. energy: -0.851
local terms energy: -159.457744
where:
bonds (distance) C4'-P energy: -29.816
bonds (distance) P-C4' energy: -23.269
flat angles C4'-P-C4' energy: -39.560
flat angles P-C4'-P energy: -24.546
tors. eta vs tors. theta energy: -42.267
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: 6, replica: 6
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -469.002912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.002912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.166249 (E_RNA)
where:
Base-Base interactions energy: -326.171
where: short stacking energy: -133.009
Base-Backbone interact. energy: 0.684
local terms energy: -143.679591
where:
bonds (distance) C4'-P energy: -24.486
bonds (distance) P-C4' energy: -22.555
flat angles C4'-P-C4' energy: -39.672
flat angles P-C4'-P energy: -24.804
tors. eta vs tors. theta energy: -32.163
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -469.238898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.238898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.353690 (E_RNA)
where:
Base-Base interactions energy: -330.423
where: short stacking energy: -121.815
Base-Backbone interact. energy: 5.580
local terms energy: -144.510542
where:
bonds (distance) C4'-P energy: -28.664
bonds (distance) P-C4' energy: -33.295
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -17.940
tors. eta vs tors. theta energy: -33.224
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: 8, replica: 9
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -452.921120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.921120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.560338 (E_RNA)
where:
Base-Base interactions energy: -308.682
where: short stacking energy: -126.064
Base-Backbone interact. energy: -0.402
local terms energy: -144.477072
where:
bonds (distance) C4'-P energy: -29.345
bonds (distance) P-C4' energy: -21.274
flat angles C4'-P-C4' energy: -35.562
flat angles P-C4'-P energy: -22.989
tors. eta vs tors. theta energy: -35.307
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: 9, replica: 2
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -416.994847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.994847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.446697 (E_RNA)
where:
Base-Base interactions energy: -297.384
where: short stacking energy: -117.881
Base-Backbone interact. energy: -1.645
local terms energy: -118.418297
where:
bonds (distance) C4'-P energy: -17.846
bonds (distance) P-C4' energy: -20.562
flat angles C4'-P-C4' energy: -30.279
flat angles P-C4'-P energy: -17.655
tors. eta vs tors. theta energy: -32.077
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: 7
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -420.928592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.928592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.450464 (E_RNA)
where:
Base-Base interactions energy: -281.500
where: short stacking energy: -100.347
Base-Backbone interact. energy: -0.453
local terms energy: -139.496635
where:
bonds (distance) C4'-P energy: -31.119
bonds (distance) P-C4' energy: -27.795
flat angles C4'-P-C4' energy: -34.752
flat angles P-C4'-P energy: -16.202
tors. eta vs tors. theta energy: -29.628
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: 1, replica: 5
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -546.543583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.543583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.281695 (E_RNA)
where:
Base-Base interactions energy: -376.524
where: short stacking energy: -146.564
Base-Backbone interact. energy: -0.186
local terms energy: -170.571445
where:
bonds (distance) C4'-P energy: -32.705
bonds (distance) P-C4' energy: -32.853
flat angles C4'-P-C4' energy: -40.868
flat angles P-C4'-P energy: -21.382
tors. eta vs tors. theta energy: -42.764
Dist. restrs. and SS energy: 0.738 (S_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: 470
Temperature: 0.950000
Total energy: -530.934051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.934051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.796060 (E_RNA)
where:
Base-Base interactions energy: -375.932
where: short stacking energy: -147.961
Base-Backbone interact. energy: 0.774
local terms energy: -156.638603
where:
bonds (distance) C4'-P energy: -30.553
bonds (distance) P-C4' energy: -26.853
flat angles C4'-P-C4' energy: -35.774
flat angles P-C4'-P energy: -20.363
tors. eta vs tors. theta energy: -43.096
Dist. restrs. and SS energy: 0.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -513.636746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.636746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.087303 (E_RNA)
where:
Base-Base interactions energy: -356.630
where: short stacking energy: -144.989
Base-Backbone interact. energy: -1.133
local terms energy: -156.323955
where:
bonds (distance) C4'-P energy: -31.482
bonds (distance) P-C4' energy: -32.550
flat angles C4'-P-C4' energy: -34.279
flat angles P-C4'-P energy: -15.648
tors. eta vs tors. theta energy: -42.365
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: 1
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -500.260245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.260245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.743079 (E_RNA)
where:
Base-Base interactions energy: -351.380
where: short stacking energy: -138.131
Base-Backbone interact. energy: -1.187
local terms energy: -148.176632
where:
bonds (distance) C4'-P energy: -31.313
bonds (distance) P-C4' energy: -38.584
flat angles C4'-P-C4' energy: -27.863
flat angles P-C4'-P energy: -13.456
tors. eta vs tors. theta energy: -36.961
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: 5, replica: 4
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -491.738879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.738879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.794661 (E_RNA)
where:
Base-Base interactions energy: -345.444
where: short stacking energy: -141.287
Base-Backbone interact. energy: -0.344
local terms energy: -147.007035
where:
bonds (distance) C4'-P energy: -30.408
bonds (distance) P-C4' energy: -32.958
flat angles C4'-P-C4' energy: -25.319
flat angles P-C4'-P energy: -21.073
tors. eta vs tors. theta energy: -37.249
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: 6, replica: 6
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -479.702000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.702000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.852158 (E_RNA)
where:
Base-Base interactions energy: -341.356
where: short stacking energy: -138.443
Base-Backbone interact. energy: -0.092
local terms energy: -138.403865
where:
bonds (distance) C4'-P energy: -28.728
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -28.441
flat angles P-C4'-P energy: -17.080
tors. eta vs tors. theta energy: -37.038
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: 9
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -472.118073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.118073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.591133 (E_RNA)
where:
Base-Base interactions energy: -328.854
where: short stacking energy: -133.597
Base-Backbone interact. energy: -0.270
local terms energy: -143.467320
where:
bonds (distance) C4'-P energy: -30.022
bonds (distance) P-C4' energy: -26.417
flat angles C4'-P-C4' energy: -29.595
flat angles P-C4'-P energy: -19.451
tors. eta vs tors. theta energy: -37.983
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -465.485762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.485762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.873403 (E_RNA)
where:
Base-Base interactions energy: -320.535
where: short stacking energy: -129.332
Base-Backbone interact. energy: 0.360
local terms energy: -145.698270
where:
bonds (distance) C4'-P energy: -29.478
bonds (distance) P-C4' energy: -26.612
flat angles C4'-P-C4' energy: -29.152
flat angles P-C4'-P energy: -23.854
tors. eta vs tors. theta energy: -36.601
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -425.496755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.496755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.152342 (E_RNA)
where:
Base-Base interactions energy: -303.797
where: short stacking energy: -112.455
Base-Backbone interact. energy: -0.499
local terms energy: -121.856658
where:
bonds (distance) C4'-P energy: -28.568
bonds (distance) P-C4' energy: -25.123
flat angles C4'-P-C4' energy: -23.353
flat angles P-C4'-P energy: -15.472
tors. eta vs tors. theta energy: -29.340
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -407.928621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.928621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.536261 (E_RNA)
where:
Base-Base interactions energy: -273.169
where: short stacking energy: -97.852
Base-Backbone interact. energy: -1.431
local terms energy: -134.936417
where:
bonds (distance) C4'-P energy: -25.491
bonds (distance) P-C4' energy: -30.216
flat angles C4'-P-C4' energy: -30.764
flat angles P-C4'-P energy: -19.049
tors. eta vs tors. theta energy: -29.416
Dist. restrs. and SS energy: 1.608 (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: 5
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -550.100096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.100096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.218678 (E_RNA)
where:
Base-Base interactions energy: -380.250
where: short stacking energy: -154.308
Base-Backbone interact. energy: -1.316
local terms energy: -168.652325
where:
bonds (distance) C4'-P energy: -30.891
bonds (distance) P-C4' energy: -34.066
flat angles C4'-P-C4' energy: -34.920
flat angles P-C4'-P energy: -24.277
tors. eta vs tors. theta energy: -44.499
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: 3
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -529.561957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.561957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.904657 (E_RNA)
where:
Base-Base interactions energy: -366.789
where: short stacking energy: -155.695
Base-Backbone interact. energy: -1.255
local terms energy: -161.860577
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -38.525
flat angles C4'-P-C4' energy: -34.988
flat angles P-C4'-P energy: -20.678
tors. eta vs tors. theta energy: -41.145
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: 3, replica: 10
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -518.257528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.257528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.841880 (E_RNA)
where:
Base-Base interactions energy: -374.983
where: short stacking energy: -148.801
Base-Backbone interact. energy: -0.426
local terms energy: -143.432926
where:
bonds (distance) C4'-P energy: -24.718
bonds (distance) P-C4' energy: -32.170
flat angles C4'-P-C4' energy: -30.657
flat angles P-C4'-P energy: -20.425
tors. eta vs tors. theta energy: -35.463
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: 4, replica: 1
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -489.465294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.465294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.977547 (E_RNA)
where:
Base-Base interactions energy: -349.009
where: short stacking energy: -141.386
Base-Backbone interact. energy: -0.306
local terms energy: -140.663278
where:
bonds (distance) C4'-P energy: -26.608
bonds (distance) P-C4' energy: -34.386
flat angles C4'-P-C4' energy: -28.383
flat angles P-C4'-P energy: -15.877
tors. eta vs tors. theta energy: -35.410
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -502.620219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.620219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.884126 (E_RNA)
where:
Base-Base interactions energy: -352.733
where: short stacking energy: -143.132
Base-Backbone interact. energy: 0.528
local terms energy: -150.678533
where:
bonds (distance) C4'-P energy: -25.815
bonds (distance) P-C4' energy: -32.765
flat angles C4'-P-C4' energy: -32.749
flat angles P-C4'-P energy: -20.763
tors. eta vs tors. theta energy: -38.586
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: 6, replica: 9
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -466.094059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.094059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.882637 (E_RNA)
where:
Base-Base interactions energy: -315.142
where: short stacking energy: -135.690
Base-Backbone interact. energy: -0.066
local terms energy: -151.674047
where:
bonds (distance) C4'-P energy: -28.550
bonds (distance) P-C4' energy: -29.277
flat angles C4'-P-C4' energy: -35.590
flat angles P-C4'-P energy: -21.097
tors. eta vs tors. theta energy: -37.159
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: 7, replica: 6
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -479.343320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.343320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.076534 (E_RNA)
where:
Base-Base interactions energy: -336.902
where: short stacking energy: -139.130
Base-Backbone interact. energy: -0.461
local terms energy: -142.713533
where:
bonds (distance) C4'-P energy: -33.179
bonds (distance) P-C4' energy: -23.194
flat angles C4'-P-C4' energy: -30.939
flat angles P-C4'-P energy: -20.379
tors. eta vs tors. theta energy: -35.021
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -460.797965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.797965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.192091 (E_RNA)
where:
Base-Base interactions energy: -313.050
where: short stacking energy: -126.714
Base-Backbone interact. energy: -1.415
local terms energy: -146.726555
where:
bonds (distance) C4'-P energy: -29.168
bonds (distance) P-C4' energy: -33.504
flat angles C4'-P-C4' energy: -25.441
flat angles P-C4'-P energy: -23.054
tors. eta vs tors. theta energy: -35.559
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: 2
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -428.994676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.994676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.022863 (E_RNA)
where:
Base-Base interactions energy: -297.034
where: short stacking energy: -113.879
Base-Backbone interact. energy: 1.103
local terms energy: -134.092039
where:
bonds (distance) C4'-P energy: -30.792
bonds (distance) P-C4' energy: -33.095
flat angles C4'-P-C4' energy: -29.011
flat angles P-C4'-P energy: -19.476
tors. eta vs tors. theta energy: -21.719
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -415.695003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.695003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.616767 (E_RNA)
where:
Base-Base interactions energy: -292.380
where: short stacking energy: -117.898
Base-Backbone interact. energy: 0.668
local terms energy: -125.905623
where:
bonds (distance) C4'-P energy: -29.915
bonds (distance) P-C4' energy: -26.106
flat angles C4'-P-C4' energy: -30.029
flat angles P-C4'-P energy: -13.668
tors. eta vs tors. theta energy: -26.188
Dist. restrs. and SS energy: 1.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -535.721828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.721828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.010882 (E_RNA)
where:
Base-Base interactions energy: -364.006
where: short stacking energy: -139.709
Base-Backbone interact. energy: -1.427
local terms energy: -170.578263
where:
bonds (distance) C4'-P energy: -30.415
bonds (distance) P-C4' energy: -33.587
flat angles C4'-P-C4' energy: -37.341
flat angles P-C4'-P energy: -27.627
tors. eta vs tors. theta energy: -41.607
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -538.144687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.144687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.823130 (E_RNA)
where:
Base-Base interactions energy: -379.618
where: short stacking energy: -150.586
Base-Backbone interact. energy: -0.397
local terms energy: -158.808054
where:
bonds (distance) C4'-P energy: -30.263
bonds (distance) P-C4' energy: -34.319
flat angles C4'-P-C4' energy: -34.040
flat angles P-C4'-P energy: -15.895
tors. eta vs tors. theta energy: -44.291
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: 3, replica: 10
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -521.623772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.623772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.295750 (E_RNA)
where:
Base-Base interactions energy: -354.529
where: short stacking energy: -145.222
Base-Backbone interact. energy: -0.103
local terms energy: -167.663453
where:
bonds (distance) C4'-P energy: -35.237
bonds (distance) P-C4' energy: -32.980
flat angles C4'-P-C4' energy: -34.445
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -42.399
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: 4, replica: 1
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -519.597224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.597224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.263935 (E_RNA)
where:
Base-Base interactions energy: -362.803
where: short stacking energy: -148.225
Base-Backbone interact. energy: -0.519
local terms energy: -156.942469
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -29.448
flat angles C4'-P-C4' energy: -38.789
flat angles P-C4'-P energy: -22.183
tors. eta vs tors. theta energy: -41.336
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -478.703545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.703545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.496215 (E_RNA)
where:
Base-Base interactions energy: -331.900
where: short stacking energy: -130.362
Base-Backbone interact. energy: -0.181
local terms energy: -147.414854
where:
bonds (distance) C4'-P energy: -33.709
bonds (distance) P-C4' energy: -25.168
flat angles C4'-P-C4' energy: -27.059
flat angles P-C4'-P energy: -24.318
tors. eta vs tors. theta energy: -37.160
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: 6, replica: 4
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -499.408711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.408711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.523538 (E_RNA)
where:
Base-Base interactions energy: -340.184
where: short stacking energy: -142.799
Base-Backbone interact. energy: -0.282
local terms energy: -160.057705
where:
bonds (distance) C4'-P energy: -30.653
bonds (distance) P-C4' energy: -29.525
flat angles C4'-P-C4' energy: -37.543
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -41.960
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -461.780003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.780003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.376650 (E_RNA)
where:
Base-Base interactions energy: -319.735
where: short stacking energy: -127.065
Base-Backbone interact. energy: -0.544
local terms energy: -143.097958
where:
bonds (distance) C4'-P energy: -36.418
bonds (distance) P-C4' energy: -35.391
flat angles C4'-P-C4' energy: -27.547
flat angles P-C4'-P energy: -10.302
tors. eta vs tors. theta energy: -33.439
Dist. restrs. and SS energy: 1.597 (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: 6
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -459.558023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.558023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.273311 (E_RNA)
where:
Base-Base interactions energy: -316.807
where: short stacking energy: -134.719
Base-Backbone interact. energy: -0.347
local terms energy: -143.120127
where:
bonds (distance) C4'-P energy: -36.919
bonds (distance) P-C4' energy: -16.257
flat angles C4'-P-C4' energy: -36.752
flat angles P-C4'-P energy: -16.812
tors. eta vs tors. theta energy: -36.380
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: 9, replica: 7
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -420.410987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.410987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.019904 (E_RNA)
where:
Base-Base interactions energy: -305.086
where: short stacking energy: -109.874
Base-Backbone interact. energy: 4.590
local terms energy: -122.524599
where:
bonds (distance) C4'-P energy: -27.403
bonds (distance) P-C4' energy: -24.409
flat angles C4'-P-C4' energy: -23.067
flat angles P-C4'-P energy: -18.468
tors. eta vs tors. theta energy: -29.178
Dist. restrs. and SS energy: 2.609 (S_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: 472
Temperature: 1.350000
Total energy: -421.402150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.402150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.604115 (E_RNA)
where:
Base-Base interactions energy: -302.387
where: short stacking energy: -104.732
Base-Backbone interact. energy: -1.227
local terms energy: -117.989640
where:
bonds (distance) C4'-P energy: -22.407
bonds (distance) P-C4' energy: -21.676
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -20.861
tors. eta vs tors. theta energy: -22.781
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -539.831870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.831870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.054508 (E_RNA)
where:
Base-Base interactions energy: -366.819
where: short stacking energy: -146.265
Base-Backbone interact. energy: -1.690
local terms energy: -171.545702
where:
bonds (distance) C4'-P energy: -34.181
bonds (distance) P-C4' energy: -35.147
flat angles C4'-P-C4' energy: -35.227
flat angles P-C4'-P energy: -24.721
tors. eta vs tors. theta energy: -42.271
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -525.781702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.781702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.151379 (E_RNA)
where:
Base-Base interactions energy: -366.413
where: short stacking energy: -151.051
Base-Backbone interact. energy: -0.686
local terms energy: -159.052744
where:
bonds (distance) C4'-P energy: -34.414
bonds (distance) P-C4' energy: -31.256
flat angles C4'-P-C4' energy: -34.061
flat angles P-C4'-P energy: -19.210
tors. eta vs tors. theta energy: -40.111
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: 3, replica: 3
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -539.179852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.179852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.822809 (E_RNA)
where:
Base-Base interactions energy: -369.146
where: short stacking energy: -148.297
Base-Backbone interact. energy: -0.720
local terms energy: -169.957166
where:
bonds (distance) C4'-P energy: -37.051
bonds (distance) P-C4' energy: -28.298
flat angles C4'-P-C4' energy: -35.778
flat angles P-C4'-P energy: -22.747
tors. eta vs tors. theta energy: -46.083
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: 4, replica: 1
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -508.345061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.345061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.642250 (E_RNA)
where:
Base-Base interactions energy: -358.474
where: short stacking energy: -140.016
Base-Backbone interact. energy: -0.887
local terms energy: -149.281050
where:
bonds (distance) C4'-P energy: -29.121
bonds (distance) P-C4' energy: -29.743
flat angles C4'-P-C4' energy: -34.033
flat angles P-C4'-P energy: -14.014
tors. eta vs tors. theta energy: -42.370
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: 5, replica: 9
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -481.854673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.854673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.959637 (E_RNA)
where:
Base-Base interactions energy: -331.610
where: short stacking energy: -130.705
Base-Backbone interact. energy: 0.911
local terms energy: -151.260295
where:
bonds (distance) C4'-P energy: -24.032
bonds (distance) P-C4' energy: -33.304
flat angles C4'-P-C4' energy: -37.992
flat angles P-C4'-P energy: -20.559
tors. eta vs tors. theta energy: -35.373
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -478.657654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.657654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.344403 (E_RNA)
where:
Base-Base interactions energy: -321.487
where: short stacking energy: -124.779
Base-Backbone interact. energy: 0.931
local terms energy: -158.787580
where:
bonds (distance) C4'-P energy: -32.366
bonds (distance) P-C4' energy: -36.754
flat angles C4'-P-C4' energy: -32.111
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -35.401
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -474.608933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.608933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.781198 (E_RNA)
where:
Base-Base interactions energy: -321.092
where: short stacking energy: -129.288
Base-Backbone interact. energy: 0.644
local terms energy: -154.333349
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -36.422
flat angles C4'-P-C4' energy: -32.147
flat angles P-C4'-P energy: -22.335
tors. eta vs tors. theta energy: -37.470
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: 6
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -457.546572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.546572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.195615 (E_RNA)
where:
Base-Base interactions energy: -321.299
where: short stacking energy: -126.555
Base-Backbone interact. energy: -0.948
local terms energy: -135.948558
where:
bonds (distance) C4'-P energy: -32.502
bonds (distance) P-C4' energy: -30.079
flat angles C4'-P-C4' energy: -31.474
flat angles P-C4'-P energy: -7.626
tors. eta vs tors. theta energy: -34.267
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: 9, replica: 7
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -429.816785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.816785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.096923 (E_RNA)
where:
Base-Base interactions energy: -300.601
where: short stacking energy: -114.820
Base-Backbone interact. energy: -0.929
local terms energy: -128.566496
where:
bonds (distance) C4'-P energy: -29.271
bonds (distance) P-C4' energy: -18.646
flat angles C4'-P-C4' energy: -29.286
flat angles P-C4'-P energy: -15.956
tors. eta vs tors. theta energy: -35.408
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: 2
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -415.004282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.004282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.262790 (E_RNA)
where:
Base-Base interactions energy: -290.842
where: short stacking energy: -109.977
Base-Backbone interact. energy: -0.464
local terms energy: -123.956728
where:
bonds (distance) C4'-P energy: -22.752
bonds (distance) P-C4' energy: -23.246
flat angles C4'-P-C4' energy: -31.076
flat angles P-C4'-P energy: -17.431
tors. eta vs tors. theta energy: -29.451
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: 1, replica: 10
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -545.050679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.050679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.245135 (E_RNA)
where:
Base-Base interactions energy: -382.436
where: short stacking energy: -145.093
Base-Backbone interact. energy: -0.762
local terms energy: -162.047628
where:
bonds (distance) C4'-P energy: -32.145
bonds (distance) P-C4' energy: -32.154
flat angles C4'-P-C4' energy: -40.471
flat angles P-C4'-P energy: -18.023
tors. eta vs tors. theta energy: -39.255
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: 2, replica: 5
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -536.370526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.370526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.414419 (E_RNA)
where:
Base-Base interactions energy: -367.769
where: short stacking energy: -150.754
Base-Backbone interact. energy: -0.891
local terms energy: -168.753934
where:
bonds (distance) C4'-P energy: -29.865
bonds (distance) P-C4' energy: -37.201
flat angles C4'-P-C4' energy: -33.118
flat angles P-C4'-P energy: -23.747
tors. eta vs tors. theta energy: -44.823
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: 3, replica: 3
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -528.173706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.173706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.644368 (E_RNA)
where:
Base-Base interactions energy: -354.558
where: short stacking energy: -153.832
Base-Backbone interact. energy: -0.344
local terms energy: -173.742167
where:
bonds (distance) C4'-P energy: -33.505
bonds (distance) P-C4' energy: -35.489
flat angles C4'-P-C4' energy: -36.277
flat angles P-C4'-P energy: -29.907
tors. eta vs tors. theta energy: -38.564
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: 4, replica: 1
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -512.754656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.754656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.419217 (E_RNA)
where:
Base-Base interactions energy: -347.207
where: short stacking energy: -135.920
Base-Backbone interact. energy: -1.007
local terms energy: -165.205191
where:
bonds (distance) C4'-P energy: -32.059
bonds (distance) P-C4' energy: -34.565
flat angles C4'-P-C4' energy: -38.647
flat angles P-C4'-P energy: -19.543
tors. eta vs tors. theta energy: -40.391
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: 5, replica: 9
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -494.563651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.563651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.738109 (E_RNA)
where:
Base-Base interactions energy: -347.558
where: short stacking energy: -134.788
Base-Backbone interact. energy: -1.273
local terms energy: -145.906274
where:
bonds (distance) C4'-P energy: -27.442
bonds (distance) P-C4' energy: -30.536
flat angles C4'-P-C4' energy: -33.860
flat angles P-C4'-P energy: -14.297
tors. eta vs tors. theta energy: -39.772
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -484.980922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.980922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.151925 (E_RNA)
where:
Base-Base interactions energy: -334.371
where: short stacking energy: -134.053
Base-Backbone interact. energy: -0.445
local terms energy: -150.336582
where:
bonds (distance) C4'-P energy: -31.140
bonds (distance) P-C4' energy: -30.023
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -20.335
tors. eta vs tors. theta energy: -37.228
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: 7, replica: 6
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -478.671466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.671466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.996382 (E_RNA)
where:
Base-Base interactions energy: -333.045
where: short stacking energy: -129.621
Base-Backbone interact. energy: -1.510
local terms energy: -144.441760
where:
bonds (distance) C4'-P energy: -26.482
bonds (distance) P-C4' energy: -22.811
flat angles C4'-P-C4' energy: -29.363
flat angles P-C4'-P energy: -28.304
tors. eta vs tors. theta energy: -37.482
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: 8, replica: 4
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -453.521202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.521202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.994407 (E_RNA)
where:
Base-Base interactions energy: -316.901
where: short stacking energy: -121.067
Base-Backbone interact. energy: -0.493
local terms energy: -137.600381
where:
bonds (distance) C4'-P energy: -26.590
bonds (distance) P-C4' energy: -27.846
flat angles C4'-P-C4' energy: -23.238
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -36.861
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: 9, replica: 7
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -434.402574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.402574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.558760 (E_RNA)
where:
Base-Base interactions energy: -285.880
where: short stacking energy: -113.808
Base-Backbone interact. energy: -1.151
local terms energy: -148.527686
where:
bonds (distance) C4'-P energy: -33.010
bonds (distance) P-C4' energy: -29.766
flat angles C4'-P-C4' energy: -31.149
flat angles P-C4'-P energy: -26.087
tors. eta vs tors. theta energy: -28.516
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: 10, replica: 2
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -414.664672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.664672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.718585 (E_RNA)
where:
Base-Base interactions energy: -299.061
where: short stacking energy: -112.221
Base-Backbone interact. energy: -0.632
local terms energy: -116.025571
where:
bonds (distance) C4'-P energy: -12.987
bonds (distance) P-C4' energy: -27.174
flat angles C4'-P-C4' energy: -28.634
flat angles P-C4'-P energy: -19.974
tors. eta vs tors. theta energy: -27.256
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: 1, replica: 10
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -544.882744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.882744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.267325 (E_RNA)
where:
Base-Base interactions energy: -369.130
where: short stacking energy: -157.261
Base-Backbone interact. energy: 0.449
local terms energy: -176.586511
where:
bonds (distance) C4'-P energy: -34.115
bonds (distance) P-C4' energy: -39.103
flat angles C4'-P-C4' energy: -34.951
flat angles P-C4'-P energy: -23.890
tors. eta vs tors. theta energy: -44.528
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: 2, replica: 3
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -530.619973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.619973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.351959 (E_RNA)
where:
Base-Base interactions energy: -368.847
where: short stacking energy: -151.705
Base-Backbone interact. energy: -0.968
local terms energy: -161.536181
where:
bonds (distance) C4'-P energy: -30.553
bonds (distance) P-C4' energy: -32.273
flat angles C4'-P-C4' energy: -35.767
flat angles P-C4'-P energy: -17.918
tors. eta vs tors. theta energy: -45.024
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -511.811816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.811816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.573957 (E_RNA)
where:
Base-Base interactions energy: -360.735
where: short stacking energy: -144.085
Base-Backbone interact. energy: -1.145
local terms energy: -150.693909
where:
bonds (distance) C4'-P energy: -32.668
bonds (distance) P-C4' energy: -26.039
flat angles C4'-P-C4' energy: -32.913
flat angles P-C4'-P energy: -19.096
tors. eta vs tors. theta energy: -39.979
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -509.879681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.879681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.660646 (E_RNA)
where:
Base-Base interactions energy: -353.783
where: short stacking energy: -136.499
Base-Backbone interact. energy: 0.758
local terms energy: -157.635458
where:
bonds (distance) C4'-P energy: -30.297
bonds (distance) P-C4' energy: -33.532
flat angles C4'-P-C4' energy: -36.325
flat angles P-C4'-P energy: -22.157
tors. eta vs tors. theta energy: -35.324
Dist. restrs. and SS energy: 0.781 (S_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: 475
Temperature: 1.100000
Total energy: -490.581429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.581429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.412323 (E_RNA)
where:
Base-Base interactions energy: -339.721
where: short stacking energy: -135.098
Base-Backbone interact. energy: -0.413
local terms energy: -151.278198
where:
bonds (distance) C4'-P energy: -33.879
bonds (distance) P-C4' energy: -20.349
flat angles C4'-P-C4' energy: -34.789
flat angles P-C4'-P energy: -21.410
tors. eta vs tors. theta energy: -40.851
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: 6
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -475.755026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.755026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.031432 (E_RNA)
where:
Base-Base interactions energy: -336.956
where: short stacking energy: -131.095
Base-Backbone interact. energy: 5.131
local terms energy: -144.207065
where:
bonds (distance) C4'-P energy: -30.843
bonds (distance) P-C4' energy: -34.785
flat angles C4'-P-C4' energy: -29.752
flat angles P-C4'-P energy: -14.386
tors. eta vs tors. theta energy: -34.441
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: 7, replica: 8
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -469.072423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.072423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.556568 (E_RNA)
where:
Base-Base interactions energy: -332.968
where: short stacking energy: -128.592
Base-Backbone interact. energy: 0.739
local terms energy: -137.328088
where:
bonds (distance) C4'-P energy: -15.008
bonds (distance) P-C4' energy: -31.797
flat angles C4'-P-C4' energy: -33.529
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -34.771
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: 7
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -424.500197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.500197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.630083 (E_RNA)
where:
Base-Base interactions energy: -284.217
where: short stacking energy: -108.135
Base-Backbone interact. energy: -0.705
local terms energy: -140.708045
where:
bonds (distance) C4'-P energy: -27.265
bonds (distance) P-C4' energy: -32.804
flat angles C4'-P-C4' energy: -32.752
flat angles P-C4'-P energy: -17.682
tors. eta vs tors. theta energy: -30.205
Dist. restrs. and SS energy: 1.130 (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: 4
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -469.930693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.930693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.058351 (E_RNA)
where:
Base-Base interactions energy: -327.474
where: short stacking energy: -135.725
Base-Backbone interact. energy: 0.347
local terms energy: -143.931202
where:
bonds (distance) C4'-P energy: -29.408
bonds (distance) P-C4' energy: -23.126
flat angles C4'-P-C4' energy: -30.973
flat angles P-C4'-P energy: -18.661
tors. eta vs tors. theta energy: -41.762
Dist. restrs. and SS energy: 1.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -412.570553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.570553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.549067 (E_RNA)
where:
Base-Base interactions energy: -290.066
where: short stacking energy: -103.160
Base-Backbone interact. energy: -0.922
local terms energy: -129.561378
where:
bonds (distance) C4'-P energy: -22.249
bonds (distance) P-C4' energy: -32.040
flat angles C4'-P-C4' energy: -35.496
flat angles P-C4'-P energy: -19.612
tors. eta vs tors. theta energy: -20.163
Dist. restrs. and SS energy: 7.979 (S_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: 476
Temperature: 0.900000
Total energy: -537.452314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.452314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.661486 (E_RNA)
where:
Base-Base interactions energy: -370.417
where: short stacking energy: -149.281
Base-Backbone interact. energy: -0.945
local terms energy: -166.299380
where:
bonds (distance) C4'-P energy: -27.072
bonds (distance) P-C4' energy: -31.357
flat angles C4'-P-C4' energy: -37.190
flat angles P-C4'-P energy: -30.517
tors. eta vs tors. theta energy: -40.163
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: 10
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -532.687797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.687797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.813391 (E_RNA)
where:
Base-Base interactions energy: -365.851
where: short stacking energy: -152.520
Base-Backbone interact. energy: -0.465
local terms energy: -166.497376
where:
bonds (distance) C4'-P energy: -30.738
bonds (distance) P-C4' energy: -37.423
flat angles C4'-P-C4' energy: -35.211
flat angles P-C4'-P energy: -19.012
tors. eta vs tors. theta energy: -44.113
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: 3, replica: 1
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -520.839622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.839622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.736211 (E_RNA)
where:
Base-Base interactions energy: -360.876
where: short stacking energy: -140.356
Base-Backbone interact. energy: -0.332
local terms energy: -161.528024
where:
bonds (distance) C4'-P energy: -31.557
bonds (distance) P-C4' energy: -36.145
flat angles C4'-P-C4' energy: -33.005
flat angles P-C4'-P energy: -17.575
tors. eta vs tors. theta energy: -43.246
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: 5
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -518.265350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.265350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.907289 (E_RNA)
where:
Base-Base interactions energy: -360.095
where: short stacking energy: -136.287
Base-Backbone interact. energy: -0.646
local terms energy: -158.166998
where:
bonds (distance) C4'-P energy: -34.883
bonds (distance) P-C4' energy: -30.585
flat angles C4'-P-C4' energy: -33.467
flat angles P-C4'-P energy: -22.870
tors. eta vs tors. theta energy: -36.362
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: 5, replica: 9
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -504.556102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.556102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.169004 (E_RNA)
where:
Base-Base interactions energy: -344.628
where: short stacking energy: -138.811
Base-Backbone interact. energy: -0.127
local terms energy: -160.414105
where:
bonds (distance) C4'-P energy: -29.632
bonds (distance) P-C4' energy: -35.170
flat angles C4'-P-C4' energy: -28.612
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -43.633
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: 6, replica: 6
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -482.939020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.939020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.004931 (E_RNA)
where:
Base-Base interactions energy: -338.235
where: short stacking energy: -130.921
Base-Backbone interact. energy: -0.538
local terms energy: -144.231968
where:
bonds (distance) C4'-P energy: -24.368
bonds (distance) P-C4' energy: -33.259
flat angles C4'-P-C4' energy: -32.618
flat angles P-C4'-P energy: -19.845
tors. eta vs tors. theta energy: -34.142
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -453.209043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.209043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.546101 (E_RNA)
where:
Base-Base interactions energy: -308.638
where: short stacking energy: -120.772
Base-Backbone interact. energy: -0.130
local terms energy: -144.778095
where:
bonds (distance) C4'-P energy: -29.351
bonds (distance) P-C4' energy: -32.481
flat angles C4'-P-C4' energy: -35.318
flat angles P-C4'-P energy: -15.633
tors. eta vs tors. theta energy: -31.995
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -443.756855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.756855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.927850 (E_RNA)
where:
Base-Base interactions energy: -300.949
where: short stacking energy: -119.327
Base-Backbone interact. energy: -0.423
local terms energy: -142.555948
where:
bonds (distance) C4'-P energy: -18.752
bonds (distance) P-C4' energy: -31.605
flat angles C4'-P-C4' energy: -36.937
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -33.168
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -456.362424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.362424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.365136 (E_RNA)
where:
Base-Base interactions energy: -311.701
where: short stacking energy: -125.870
Base-Backbone interact. energy: -1.044
local terms energy: -144.619390
where:
bonds (distance) C4'-P energy: -21.965
bonds (distance) P-C4' energy: -35.078
flat angles C4'-P-C4' energy: -28.510
flat angles P-C4'-P energy: -22.444
tors. eta vs tors. theta energy: -36.624
Dist. restrs. and SS energy: 1.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -425.638279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.638279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.962957 (E_RNA)
where:
Base-Base interactions energy: -299.640
where: short stacking energy: -109.430
Base-Backbone interact. energy: -0.394
local terms energy: -125.929825
where:
bonds (distance) C4'-P energy: -21.282
bonds (distance) P-C4' energy: -25.015
flat angles C4'-P-C4' energy: -29.963
flat angles P-C4'-P energy: -20.411
tors. eta vs tors. theta energy: -29.259
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: 1, replica: 3
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -542.763339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.763339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.049562 (E_RNA)
where:
Base-Base interactions energy: -373.247
where: short stacking energy: -150.032
Base-Backbone interact. energy: -1.107
local terms energy: -168.695938
where:
bonds (distance) C4'-P energy: -30.992
bonds (distance) P-C4' energy: -35.092
flat angles C4'-P-C4' energy: -39.737
flat angles P-C4'-P energy: -21.216
tors. eta vs tors. theta energy: -41.659
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: 2, replica: 1
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -532.717480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.717480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.942989 (E_RNA)
where:
Base-Base interactions energy: -370.184
where: short stacking energy: -143.688
Base-Backbone interact. energy: 0.166
local terms energy: -163.925600
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -33.247
flat angles C4'-P-C4' energy: -36.613
flat angles P-C4'-P energy: -21.842
tors. eta vs tors. theta energy: -43.541
Dist. restrs. and SS energy: 1.226 (S_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: 477
Temperature: 1.000000
Total energy: -524.818232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.818232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.877904 (E_RNA)
where:
Base-Base interactions energy: -361.147
where: short stacking energy: -156.174
Base-Backbone interact. energy: -0.335
local terms energy: -164.396558
where:
bonds (distance) C4'-P energy: -31.351
bonds (distance) P-C4' energy: -37.570
flat angles C4'-P-C4' energy: -38.380
flat angles P-C4'-P energy: -15.271
tors. eta vs tors. theta energy: -41.824
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: 4, replica: 9
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -494.463876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.463876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.575522 (E_RNA)
where:
Base-Base interactions energy: -335.330
where: short stacking energy: -138.251
Base-Backbone interact. energy: -0.538
local terms energy: -158.707310
where:
bonds (distance) C4'-P energy: -28.503
bonds (distance) P-C4' energy: -33.675
flat angles C4'-P-C4' energy: -35.546
flat angles P-C4'-P energy: -20.909
tors. eta vs tors. theta energy: -40.073
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -504.846952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.846952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.341726 (E_RNA)
where:
Base-Base interactions energy: -352.191
where: short stacking energy: -137.988
Base-Backbone interact. energy: -1.346
local terms energy: -151.805390
where:
bonds (distance) C4'-P energy: -29.317
bonds (distance) P-C4' energy: -35.219
flat angles C4'-P-C4' energy: -34.018
flat angles P-C4'-P energy: -14.546
tors. eta vs tors. theta energy: -38.705
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: 6
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -481.611069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.611069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.373884 (E_RNA)
where:
Base-Base interactions energy: -332.298
where: short stacking energy: -129.789
Base-Backbone interact. energy: -0.021
local terms energy: -150.055723
where:
bonds (distance) C4'-P energy: -32.758
bonds (distance) P-C4' energy: -33.054
flat angles C4'-P-C4' energy: -36.481
flat angles P-C4'-P energy: -15.039
tors. eta vs tors. theta energy: -32.724
Dist. restrs. and SS energy: 0.763 (S_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: 477
Temperature: 1.200000
Total energy: -454.810565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.810565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.153933 (E_RNA)
where:
Base-Base interactions energy: -324.518
where: short stacking energy: -124.201
Base-Backbone interact. energy: -0.484
local terms energy: -130.152242
where:
bonds (distance) C4'-P energy: -25.305
bonds (distance) P-C4' energy: -24.856
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -16.775
tors. eta vs tors. theta energy: -30.935
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: 4
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -464.203026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.203026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.710681 (E_RNA)
where:
Base-Base interactions energy: -330.970
where: short stacking energy: -133.305
Base-Backbone interact. energy: -0.148
local terms energy: -133.592848
where:
bonds (distance) C4'-P energy: -23.748
bonds (distance) P-C4' energy: -24.546
flat angles C4'-P-C4' energy: -31.673
flat angles P-C4'-P energy: -14.055
tors. eta vs tors. theta energy: -39.572
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -426.680597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.680597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.097800 (E_RNA)
where:
Base-Base interactions energy: -289.879
where: short stacking energy: -108.498
Base-Backbone interact. energy: -1.140
local terms energy: -136.079402
where:
bonds (distance) C4'-P energy: -26.211
bonds (distance) P-C4' energy: -36.747
flat angles C4'-P-C4' energy: -30.084
flat angles P-C4'-P energy: -15.724
tors. eta vs tors. theta energy: -27.314
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: 10, replica: 2
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -402.600580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.600580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.444475 (E_RNA)
where:
Base-Base interactions energy: -285.895
where: short stacking energy: -109.409
Base-Backbone interact. energy: 0.658
local terms energy: -120.208279
where:
bonds (distance) C4'-P energy: -24.067
bonds (distance) P-C4' energy: -25.133
flat angles C4'-P-C4' energy: -30.747
flat angles P-C4'-P energy: -19.885
tors. eta vs tors. theta energy: -20.377
Dist. restrs. and SS energy: 2.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -548.230130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.230130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.404983 (E_RNA)
where:
Base-Base interactions energy: -381.335
where: short stacking energy: -153.760
Base-Backbone interact. energy: -0.998
local terms energy: -167.072182
where:
bonds (distance) C4'-P energy: -30.103
bonds (distance) P-C4' energy: -33.317
flat angles C4'-P-C4' energy: -35.738
flat angles P-C4'-P energy: -23.622
tors. eta vs tors. theta energy: -44.292
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: 2, replica: 3
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -518.042886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.042886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.730476 (E_RNA)
where:
Base-Base interactions energy: -358.813
where: short stacking energy: -155.872
Base-Backbone interact. energy: -2.037
local terms energy: -157.881337
where:
bonds (distance) C4'-P energy: -31.087
bonds (distance) P-C4' energy: -28.720
flat angles C4'-P-C4' energy: -38.348
flat angles P-C4'-P energy: -16.157
tors. eta vs tors. theta energy: -43.569
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -516.073919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.073919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.369745 (E_RNA)
where:
Base-Base interactions energy: -358.088
where: short stacking energy: -142.082
Base-Backbone interact. energy: -0.815
local terms energy: -157.467009
where:
bonds (distance) C4'-P energy: -28.151
bonds (distance) P-C4' energy: -26.188
flat angles C4'-P-C4' energy: -36.633
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -45.923
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: 9
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -514.232457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.232457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.510596 (E_RNA)
where:
Base-Base interactions energy: -348.932
where: short stacking energy: -137.200
Base-Backbone interact. energy: -0.378
local terms energy: -165.199777
where:
bonds (distance) C4'-P energy: -30.862
bonds (distance) P-C4' energy: -31.825
flat angles C4'-P-C4' energy: -38.088
flat angles P-C4'-P energy: -26.987
tors. eta vs tors. theta energy: -37.438
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: 5
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -506.128530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.128530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.819551 (E_RNA)
where:
Base-Base interactions energy: -359.004
where: short stacking energy: -139.195
Base-Backbone interact. energy: -0.821
local terms energy: -146.995378
where:
bonds (distance) C4'-P energy: -26.957
bonds (distance) P-C4' energy: -23.829
flat angles C4'-P-C4' energy: -35.309
flat angles P-C4'-P energy: -18.790
tors. eta vs tors. theta energy: -42.111
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -465.112048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.112048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.574619 (E_RNA)
where:
Base-Base interactions energy: -325.561
where: short stacking energy: -120.454
Base-Backbone interact. energy: 0.140
local terms energy: -140.153643
where:
bonds (distance) C4'-P energy: -29.364
bonds (distance) P-C4' energy: -32.472
flat angles C4'-P-C4' energy: -28.305
flat angles P-C4'-P energy: -24.505
tors. eta vs tors. theta energy: -25.507
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: 7, replica: 8
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -445.412375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.412375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.776813 (E_RNA)
where:
Base-Base interactions energy: -317.187
where: short stacking energy: -117.524
Base-Backbone interact. energy: -0.887
local terms energy: -127.703301
where:
bonds (distance) C4'-P energy: -27.798
bonds (distance) P-C4' energy: -26.443
flat angles C4'-P-C4' energy: -25.434
flat angles P-C4'-P energy: -23.351
tors. eta vs tors. theta energy: -24.678
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: 4
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -467.292226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.292226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.607217 (E_RNA)
where:
Base-Base interactions energy: -328.055
where: short stacking energy: -133.450
Base-Backbone interact. energy: 0.536
local terms energy: -140.087388
where:
bonds (distance) C4'-P energy: -22.694
bonds (distance) P-C4' energy: -33.206
flat angles C4'-P-C4' energy: -22.971
flat angles P-C4'-P energy: -21.446
tors. eta vs tors. theta energy: -39.770
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: 9, replica: 2
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -433.414319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.414319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.580449 (E_RNA)
where:
Base-Base interactions energy: -313.205
where: short stacking energy: -123.704
Base-Backbone interact. energy: -1.322
local terms energy: -119.053714
where:
bonds (distance) C4'-P energy: -15.324
bonds (distance) P-C4' energy: -29.227
flat angles C4'-P-C4' energy: -25.862
flat angles P-C4'-P energy: -19.325
tors. eta vs tors. theta energy: -29.316
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -396.178598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.178598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.625943 (E_RNA)
where:
Base-Base interactions energy: -264.608
where: short stacking energy: -107.134
Base-Backbone interact. energy: 0.076
local terms energy: -132.093852
where:
bonds (distance) C4'-P energy: -20.162
bonds (distance) P-C4' energy: -33.556
flat angles C4'-P-C4' energy: -29.151
flat angles P-C4'-P energy: -18.572
tors. eta vs tors. theta energy: -30.652
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: 1
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -553.672484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.672484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.110400 (E_RNA)
where:
Base-Base interactions energy: -384.541
where: short stacking energy: -147.185
Base-Backbone interact. energy: -0.573
local terms energy: -168.997059
where:
bonds (distance) C4'-P energy: -34.216
bonds (distance) P-C4' energy: -34.012
flat angles C4'-P-C4' energy: -34.000
flat angles P-C4'-P energy: -21.481
tors. eta vs tors. theta energy: -45.287
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -532.249833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.249833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.726533 (E_RNA)
where:
Base-Base interactions energy: -366.063
where: short stacking energy: -148.526
Base-Backbone interact. energy: -0.277
local terms energy: -166.386445
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -34.353
flat angles C4'-P-C4' energy: -33.674
flat angles P-C4'-P energy: -27.392
tors. eta vs tors. theta energy: -43.445
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: 10
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -517.334231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.334231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.354891 (E_RNA)
where:
Base-Base interactions energy: -354.149
where: short stacking energy: -141.549
Base-Backbone interact. energy: -0.740
local terms energy: -163.466042
where:
bonds (distance) C4'-P energy: -34.166
bonds (distance) P-C4' energy: -34.109
flat angles C4'-P-C4' energy: -35.819
flat angles P-C4'-P energy: -19.787
tors. eta vs tors. theta energy: -39.586
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: 4, replica: 5
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -521.590990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.590990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.703231 (E_RNA)
where:
Base-Base interactions energy: -372.123
where: short stacking energy: -148.285
Base-Backbone interact. energy: -0.806
local terms energy: -149.774493
where:
bonds (distance) C4'-P energy: -29.233
bonds (distance) P-C4' energy: -31.296
flat angles C4'-P-C4' energy: -31.250
flat angles P-C4'-P energy: -16.944
tors. eta vs tors. theta energy: -41.051
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -498.022271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.022271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.186053 (E_RNA)
where:
Base-Base interactions energy: -344.242
where: short stacking energy: -140.723
Base-Backbone interact. energy: -0.737
local terms energy: -153.207312
where:
bonds (distance) C4'-P energy: -31.885
bonds (distance) P-C4' energy: -33.649
flat angles C4'-P-C4' energy: -32.112
flat angles P-C4'-P energy: -19.458
tors. eta vs tors. theta energy: -36.103
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -482.644455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.644455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.180776 (E_RNA)
where:
Base-Base interactions energy: -338.960
where: short stacking energy: -145.400
Base-Backbone interact. energy: 0.442
local terms energy: -144.662382
where:
bonds (distance) C4'-P energy: -29.646
bonds (distance) P-C4' energy: -25.608
flat angles C4'-P-C4' energy: -32.566
flat angles P-C4'-P energy: -19.951
tors. eta vs tors. theta energy: -36.891
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -471.273352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.273352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.367141 (E_RNA)
where:
Base-Base interactions energy: -328.347
where: short stacking energy: -125.563
Base-Backbone interact. energy: 0.379
local terms energy: -143.399589
where:
bonds (distance) C4'-P energy: -27.083
bonds (distance) P-C4' energy: -34.548
flat angles C4'-P-C4' energy: -26.056
flat angles P-C4'-P energy: -16.480
tors. eta vs tors. theta energy: -39.233
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -424.470326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.470326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.912515 (E_RNA)
where:
Base-Base interactions energy: -298.491
where: short stacking energy: -116.099
Base-Backbone interact. energy: -1.542
local terms energy: -125.879166
where:
bonds (distance) C4'-P energy: -23.336
bonds (distance) P-C4' energy: -33.967
flat angles C4'-P-C4' energy: -24.912
flat angles P-C4'-P energy: -18.283
tors. eta vs tors. theta energy: -25.381
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: 9, replica: 4
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -442.817121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.817121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.384882 (E_RNA)
where:
Base-Base interactions energy: -307.523
where: short stacking energy: -125.895
Base-Backbone interact. energy: 1.521
local terms energy: -137.383095
where:
bonds (distance) C4'-P energy: -16.349
bonds (distance) P-C4' energy: -34.055
flat angles C4'-P-C4' energy: -32.220
flat angles P-C4'-P energy: -19.364
tors. eta vs tors. theta energy: -35.396
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: 10, replica: 7
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -369.718882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.718882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.205884 (E_RNA)
where:
Base-Base interactions energy: -269.636
where: short stacking energy: -107.630
Base-Backbone interact. energy: -0.423
local terms energy: -103.147680
where:
bonds (distance) C4'-P energy: -15.884
bonds (distance) P-C4' energy: -27.381
flat angles C4'-P-C4' energy: -20.424
flat angles P-C4'-P energy: -19.127
tors. eta vs tors. theta energy: -20.333
Dist. restrs. and SS energy: 3.487 (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: 1
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -555.687673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.687673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.973703 (E_RNA)
where:
Base-Base interactions energy: -380.100
where: short stacking energy: -149.820
Base-Backbone interact. energy: 2.106
local terms energy: -178.979353
where:
bonds (distance) C4'-P energy: -37.901
bonds (distance) P-C4' energy: -35.983
flat angles C4'-P-C4' energy: -34.855
flat angles P-C4'-P energy: -25.795
tors. eta vs tors. theta energy: -44.445
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: 3
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -525.276355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.276355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.292860 (E_RNA)
where:
Base-Base interactions energy: -364.176
where: short stacking energy: -137.386
Base-Backbone interact. energy: -0.792
local terms energy: -161.324337
where:
bonds (distance) C4'-P energy: -30.197
bonds (distance) P-C4' energy: -33.051
flat angles C4'-P-C4' energy: -35.466
flat angles P-C4'-P energy: -21.863
tors. eta vs tors. theta energy: -40.747
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -528.569992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.569992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.482456 (E_RNA)
where:
Base-Base interactions energy: -367.473
where: short stacking energy: -150.647
Base-Backbone interact. energy: -0.245
local terms energy: -161.764769
where:
bonds (distance) C4'-P energy: -28.597
bonds (distance) P-C4' energy: -30.327
flat angles C4'-P-C4' energy: -37.275
flat angles P-C4'-P energy: -21.207
tors. eta vs tors. theta energy: -44.359
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: 4, replica: 10
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -514.864923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.864923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.484831 (E_RNA)
where:
Base-Base interactions energy: -356.464
where: short stacking energy: -150.815
Base-Backbone interact. energy: -1.120
local terms energy: -157.901340
where:
bonds (distance) C4'-P energy: -25.411
bonds (distance) P-C4' energy: -32.304
flat angles C4'-P-C4' energy: -34.847
flat angles P-C4'-P energy: -21.418
tors. eta vs tors. theta energy: -43.922
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -489.560442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.560442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.768630 (E_RNA)
where:
Base-Base interactions energy: -350.714
where: short stacking energy: -130.572
Base-Backbone interact. energy: -0.330
local terms energy: -138.724545
where:
bonds (distance) C4'-P energy: -26.653
bonds (distance) P-C4' energy: -26.152
flat angles C4'-P-C4' energy: -37.273
flat angles P-C4'-P energy: -15.907
tors. eta vs tors. theta energy: -32.740
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: 9
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -500.369316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.369316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.626907 (E_RNA)
where:
Base-Base interactions energy: -351.456
where: short stacking energy: -142.924
Base-Backbone interact. energy: -1.492
local terms energy: -147.679489
where:
bonds (distance) C4'-P energy: -26.807
bonds (distance) P-C4' energy: -26.540
flat angles C4'-P-C4' energy: -35.270
flat angles P-C4'-P energy: -18.901
tors. eta vs tors. theta energy: -40.162
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -469.080179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.080179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.238789 (E_RNA)
where:
Base-Base interactions energy: -326.237
where: short stacking energy: -128.845
Base-Backbone interact. energy: 1.318
local terms energy: -144.319640
where:
bonds (distance) C4'-P energy: -30.785
bonds (distance) P-C4' energy: -27.745
flat angles C4'-P-C4' energy: -30.943
flat angles P-C4'-P energy: -18.596
tors. eta vs tors. theta energy: -36.250
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: 8, replica: 2
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -444.773843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.773843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.581057 (E_RNA)
where:
Base-Base interactions energy: -299.770
where: short stacking energy: -122.674
Base-Backbone interact. energy: -0.425
local terms energy: -145.386280
where:
bonds (distance) C4'-P energy: -34.427
bonds (distance) P-C4' energy: -25.780
flat angles C4'-P-C4' energy: -29.061
flat angles P-C4'-P energy: -22.792
tors. eta vs tors. theta energy: -33.326
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: 9, replica: 4
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -439.886800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.886800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.422808 (E_RNA)
where:
Base-Base interactions energy: -316.725
where: short stacking energy: -132.888
Base-Backbone interact. energy: -0.449
local terms energy: -123.248300
where:
bonds (distance) C4'-P energy: -26.490
bonds (distance) P-C4' energy: -20.234
flat angles C4'-P-C4' energy: -23.247
flat angles P-C4'-P energy: -16.884
tors. eta vs tors. theta energy: -36.392
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: 10, replica: 7
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -370.888304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.888304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.225226 (E_RNA)
where:
Base-Base interactions energy: -265.865
where: short stacking energy: -106.557
Base-Backbone interact. energy: -0.553
local terms energy: -111.807195
where:
bonds (distance) C4'-P energy: -26.880
bonds (distance) P-C4' energy: -23.714
flat angles C4'-P-C4' energy: -23.565
flat angles P-C4'-P energy: -17.428
tors. eta vs tors. theta energy: -20.220
Dist. restrs. and SS energy: 7.337 (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: 1
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -551.622774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.622774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.734576 (E_RNA)
where:
Base-Base interactions energy: -380.520
where: short stacking energy: -148.339
Base-Backbone interact. energy: -0.489
local terms energy: -171.725358
where:
bonds (distance) C4'-P energy: -30.571
bonds (distance) P-C4' energy: -34.267
flat angles C4'-P-C4' energy: -37.616
flat angles P-C4'-P energy: -23.482
tors. eta vs tors. theta energy: -45.789
Dist. restrs. and SS energy: 1.112 (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: 5
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -541.291523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.291523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.000231 (E_RNA)
where:
Base-Base interactions energy: -372.418
where: short stacking energy: -150.699
Base-Backbone interact. energy: -0.059
local terms energy: -169.522720
where:
bonds (distance) C4'-P energy: -29.910
bonds (distance) P-C4' energy: -33.203
flat angles C4'-P-C4' energy: -37.453
flat angles P-C4'-P energy: -28.269
tors. eta vs tors. theta energy: -40.688
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -518.044955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.044955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.464175 (E_RNA)
where:
Base-Base interactions energy: -372.779
where: short stacking energy: -149.057
Base-Backbone interact. energy: -1.193
local terms energy: -144.491932
where:
bonds (distance) C4'-P energy: -21.677
bonds (distance) P-C4' energy: -25.617
flat angles C4'-P-C4' energy: -33.110
flat angles P-C4'-P energy: -21.213
tors. eta vs tors. theta energy: -42.875
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -524.894917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.894917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.119265 (E_RNA)
where:
Base-Base interactions energy: -363.779
where: short stacking energy: -143.589
Base-Backbone interact. energy: -0.533
local terms energy: -160.806676
where:
bonds (distance) C4'-P energy: -33.464
bonds (distance) P-C4' energy: -27.784
flat angles C4'-P-C4' energy: -36.188
flat angles P-C4'-P energy: -23.947
tors. eta vs tors. theta energy: -39.424
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -489.503867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.503867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.684534 (E_RNA)
where:
Base-Base interactions energy: -336.280
where: short stacking energy: -144.274
Base-Backbone interact. energy: -0.443
local terms energy: -152.962132
where:
bonds (distance) C4'-P energy: -30.769
bonds (distance) P-C4' energy: -29.202
flat angles C4'-P-C4' energy: -32.274
flat angles P-C4'-P energy: -24.187
tors. eta vs tors. theta energy: -36.529
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -478.285834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.285834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.497250 (E_RNA)
where:
Base-Base interactions energy: -337.042
where: short stacking energy: -142.314
Base-Backbone interact. energy: -0.359
local terms energy: -141.096381
where:
bonds (distance) C4'-P energy: -21.196
bonds (distance) P-C4' energy: -31.006
flat angles C4'-P-C4' energy: -29.430
flat angles P-C4'-P energy: -18.333
tors. eta vs tors. theta energy: -41.133
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -460.490986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.490986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.953144 (E_RNA)
where:
Base-Base interactions energy: -325.542
where: short stacking energy: -112.573
Base-Backbone interact. energy: -0.610
local terms energy: -134.801708
where:
bonds (distance) C4'-P energy: -22.935
bonds (distance) P-C4' energy: -29.734
flat angles C4'-P-C4' energy: -33.123
flat angles P-C4'-P energy: -14.417
tors. eta vs tors. theta energy: -34.593
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -459.147749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.147749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.706611 (E_RNA)
where:
Base-Base interactions energy: -333.269
where: short stacking energy: -124.168
Base-Backbone interact. energy: -1.922
local terms energy: -124.515544
where:
bonds (distance) C4'-P energy: -22.090
bonds (distance) P-C4' energy: -24.469
flat angles C4'-P-C4' energy: -27.856
flat angles P-C4'-P energy: -16.777
tors. eta vs tors. theta energy: -33.325
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -416.265541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.265541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.758019 (E_RNA)
where:
Base-Base interactions energy: -298.542
where: short stacking energy: -109.418
Base-Backbone interact. energy: -0.172
local terms energy: -120.043641
where:
bonds (distance) C4'-P energy: -23.961
bonds (distance) P-C4' energy: -19.109
flat angles C4'-P-C4' energy: -34.067
flat angles P-C4'-P energy: -9.198
tors. eta vs tors. theta energy: -33.709
Dist. restrs. and SS energy: 2.492 (S_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: 481
Temperature: 1.350000
Total energy: -372.157357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.157357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.765796 (E_RNA)
where:
Base-Base interactions energy: -253.337
where: short stacking energy: -101.484
Base-Backbone interact. energy: -0.715
local terms energy: -128.714060
where:
bonds (distance) C4'-P energy: -31.496
bonds (distance) P-C4' energy: -28.084
flat angles C4'-P-C4' energy: -30.032
flat angles P-C4'-P energy: -9.705
tors. eta vs tors. theta energy: -29.397
Dist. restrs. and SS energy: 10.608 (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: 1
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -551.986892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.986892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.998698 (E_RNA)
where:
Base-Base interactions energy: -386.427
where: short stacking energy: -147.957
Base-Backbone interact. energy: -0.577
local terms energy: -165.995158
where:
bonds (distance) C4'-P energy: -34.823
bonds (distance) P-C4' energy: -30.213
flat angles C4'-P-C4' energy: -33.681
flat angles P-C4'-P energy: -25.554
tors. eta vs tors. theta energy: -41.723
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -528.140260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.140260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.023303 (E_RNA)
where:
Base-Base interactions energy: -366.972
where: short stacking energy: -153.591
Base-Backbone interact. energy: -0.407
local terms energy: -161.643915
where:
bonds (distance) C4'-P energy: -28.807
bonds (distance) P-C4' energy: -36.236
flat angles C4'-P-C4' energy: -32.636
flat angles P-C4'-P energy: -22.137
tors. eta vs tors. theta energy: -41.828
Dist. restrs. and SS energy: 0.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -522.210129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.210129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.426591 (E_RNA)
where:
Base-Base interactions energy: -362.412
where: short stacking energy: -147.825
Base-Backbone interact. energy: -0.029
local terms energy: -159.985252
where:
bonds (distance) C4'-P energy: -36.609
bonds (distance) P-C4' energy: -25.563
flat angles C4'-P-C4' energy: -34.013
flat angles P-C4'-P energy: -19.850
tors. eta vs tors. theta energy: -43.950
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: 482
Temperature: 1.050000
Total energy: -495.898536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.898536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.505307 (E_RNA)
where:
Base-Base interactions energy: -347.295
where: short stacking energy: -144.485
Base-Backbone interact. energy: -1.266
local terms energy: -147.943719
where:
bonds (distance) C4'-P energy: -29.848
bonds (distance) P-C4' energy: -28.643
flat angles C4'-P-C4' energy: -35.870
flat angles P-C4'-P energy: -15.603
tors. eta vs tors. theta energy: -37.979
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: 5, replica: 8
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -495.806709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.806709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.966176 (E_RNA)
where:
Base-Base interactions energy: -354.905
where: short stacking energy: -135.658
Base-Backbone interact. energy: 1.847
local terms energy: -142.908429
where:
bonds (distance) C4'-P energy: -25.261
bonds (distance) P-C4' energy: -31.930
flat angles C4'-P-C4' energy: -27.723
flat angles P-C4'-P energy: -18.030
tors. eta vs tors. theta energy: -39.965
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: 6, replica: 6
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -467.742237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.742237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.864578 (E_RNA)
where:
Base-Base interactions energy: -328.152
where: short stacking energy: -124.487
Base-Backbone interact. energy: -0.148
local terms energy: -139.565341
where:
bonds (distance) C4'-P energy: -29.430
bonds (distance) P-C4' energy: -27.715
flat angles C4'-P-C4' energy: -27.466
flat angles P-C4'-P energy: -18.817
tors. eta vs tors. theta energy: -36.137
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: 7, replica: 9
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -487.399512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.399512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.082646 (E_RNA)
where:
Base-Base interactions energy: -339.533
where: short stacking energy: -137.051
Base-Backbone interact. energy: -1.234
local terms energy: -147.315116
where:
bonds (distance) C4'-P energy: -30.668
bonds (distance) P-C4' energy: -22.410
flat angles C4'-P-C4' energy: -32.319
flat angles P-C4'-P energy: -25.445
tors. eta vs tors. theta energy: -36.474
Dist. restrs. and SS energy: 0.683 (S_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: 482
Temperature: 1.250000
Total energy: -453.283211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.283211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.895452 (E_RNA)
where:
Base-Base interactions energy: -317.163
where: short stacking energy: -123.435
Base-Backbone interact. energy: -0.366
local terms energy: -136.366266
where:
bonds (distance) C4'-P energy: -25.094
bonds (distance) P-C4' energy: -29.855
flat angles C4'-P-C4' energy: -28.198
flat angles P-C4'-P energy: -19.913
tors. eta vs tors. theta energy: -33.307
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -436.826015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.826015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.073531 (E_RNA)
where:
Base-Base interactions energy: -303.337
where: short stacking energy: -114.808
Base-Backbone interact. energy: -0.979
local terms energy: -132.758032
where:
bonds (distance) C4'-P energy: -28.677
bonds (distance) P-C4' energy: -22.067
flat angles C4'-P-C4' energy: -31.233
flat angles P-C4'-P energy: -22.324
tors. eta vs tors. theta energy: -28.457
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: 10, replica: 7
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -356.023461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.023461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.127171 (E_RNA)
where:
Base-Base interactions energy: -233.488
where: short stacking energy: -101.738
Base-Backbone interact. energy: -0.165
local terms energy: -127.473705
where:
bonds (distance) C4'-P energy: -23.291
bonds (distance) P-C4' energy: -31.226
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -14.515
tors. eta vs tors. theta energy: -27.442
Dist. restrs. and SS energy: 5.104 (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: 1
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -549.984756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.984756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.623071 (E_RNA)
where:
Base-Base interactions energy: -376.614
where: short stacking energy: -154.376
Base-Backbone interact. energy: -0.358
local terms energy: -173.651447
where:
bonds (distance) C4'-P energy: -32.739
bonds (distance) P-C4' energy: -31.149
flat angles C4'-P-C4' energy: -40.356
flat angles P-C4'-P energy: -24.216
tors. eta vs tors. theta energy: -45.191
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: 2, replica: 10
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -536.689263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.689263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.096709 (E_RNA)
where:
Base-Base interactions energy: -377.879
where: short stacking energy: -148.411
Base-Backbone interact. energy: -0.201
local terms energy: -159.016177
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -33.570
flat angles C4'-P-C4' energy: -34.671
flat angles P-C4'-P energy: -18.974
tors. eta vs tors. theta energy: -43.978
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -518.222949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.222949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.752195 (E_RNA)
where:
Base-Base interactions energy: -370.314
where: short stacking energy: -140.449
Base-Backbone interact. energy: -0.932
local terms energy: -147.506303
where:
bonds (distance) C4'-P energy: -27.381
bonds (distance) P-C4' energy: -35.021
flat angles C4'-P-C4' energy: -29.981
flat angles P-C4'-P energy: -13.514
tors. eta vs tors. theta energy: -41.609
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -499.646277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.646277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.911310 (E_RNA)
where:
Base-Base interactions energy: -353.651
where: short stacking energy: -136.157
Base-Backbone interact. energy: -0.006
local terms energy: -146.254365
where:
bonds (distance) C4'-P energy: -33.710
bonds (distance) P-C4' energy: -32.149
flat angles C4'-P-C4' energy: -27.927
flat angles P-C4'-P energy: -13.618
tors. eta vs tors. theta energy: -38.851
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: 3
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -506.825319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.825319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.427894 (E_RNA)
where:
Base-Base interactions energy: -361.288
where: short stacking energy: -140.277
Base-Backbone interact. energy: 1.743
local terms energy: -147.882378
where:
bonds (distance) C4'-P energy: -26.835
bonds (distance) P-C4' energy: -25.002
flat angles C4'-P-C4' energy: -33.112
flat angles P-C4'-P energy: -21.188
tors. eta vs tors. theta energy: -41.745
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: 6, replica: 6
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -485.596308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.596308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.685152 (E_RNA)
where:
Base-Base interactions energy: -346.057
where: short stacking energy: -142.718
Base-Backbone interact. energy: -0.387
local terms energy: -139.241685
where:
bonds (distance) C4'-P energy: -22.893
bonds (distance) P-C4' energy: -28.060
flat angles C4'-P-C4' energy: -33.809
flat angles P-C4'-P energy: -13.515
tors. eta vs tors. theta energy: -40.966
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: 7, replica: 9
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -483.558802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.558802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.325615 (E_RNA)
where:
Base-Base interactions energy: -331.632
where: short stacking energy: -137.626
Base-Backbone interact. energy: -0.438
local terms energy: -152.256262
where:
bonds (distance) C4'-P energy: -33.073
bonds (distance) P-C4' energy: -28.368
flat angles C4'-P-C4' energy: -30.524
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -37.294
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -451.876837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.876837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.810794 (E_RNA)
where:
Base-Base interactions energy: -311.145
where: short stacking energy: -123.173
Base-Backbone interact. energy: -1.266
local terms energy: -140.399368
where:
bonds (distance) C4'-P energy: -32.682
bonds (distance) P-C4' energy: -24.624
flat angles C4'-P-C4' energy: -35.571
flat angles P-C4'-P energy: -20.131
tors. eta vs tors. theta energy: -27.391
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: 9, replica: 2
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -440.166529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.166529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.376538 (E_RNA)
where:
Base-Base interactions energy: -289.762
where: short stacking energy: -114.209
Base-Backbone interact. energy: -0.933
local terms energy: -150.681865
where:
bonds (distance) C4'-P energy: -31.197
bonds (distance) P-C4' energy: -28.827
flat angles C4'-P-C4' energy: -31.878
flat angles P-C4'-P energy: -23.183
tors. eta vs tors. theta energy: -35.598
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: 10, replica: 7
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -389.856218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.856218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.314094 (E_RNA)
where:
Base-Base interactions energy: -269.676
where: short stacking energy: -101.291
Base-Backbone interact. energy: 1.263
local terms energy: -122.901424
where:
bonds (distance) C4'-P energy: -27.425
bonds (distance) P-C4' energy: -24.067
flat angles C4'-P-C4' energy: -31.253
flat angles P-C4'-P energy: -15.682
tors. eta vs tors. theta energy: -24.475
Dist. restrs. and SS energy: 1.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -564.264564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.264564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.531038 (E_RNA)
where:
Base-Base interactions energy: -390.519
where: short stacking energy: -154.868
Base-Backbone interact. energy: -0.376
local terms energy: -174.636840
where:
bonds (distance) C4'-P energy: -35.080
bonds (distance) P-C4' energy: -35.000
flat angles C4'-P-C4' energy: -36.975
flat angles P-C4'-P energy: -21.821
tors. eta vs tors. theta energy: -45.761
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: 2, replica: 10
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -528.614329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.614329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.610279 (E_RNA)
where:
Base-Base interactions energy: -366.686
where: short stacking energy: -149.595
Base-Backbone interact. energy: -0.546
local terms energy: -162.378148
where:
bonds (distance) C4'-P energy: -29.616
bonds (distance) P-C4' energy: -30.833
flat angles C4'-P-C4' energy: -36.520
flat angles P-C4'-P energy: -23.423
tors. eta vs tors. theta energy: -41.987
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: 3, replica: 5
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -527.678419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.678419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.312691 (E_RNA)
where:
Base-Base interactions energy: -364.310
where: short stacking energy: -151.171
Base-Backbone interact. energy: 0.149
local terms energy: -164.152398
where:
bonds (distance) C4'-P energy: -36.017
bonds (distance) P-C4' energy: -32.053
flat angles C4'-P-C4' energy: -38.311
flat angles P-C4'-P energy: -19.911
tors. eta vs tors. theta energy: -37.860
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: 8
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -500.572996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.572996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.775921 (E_RNA)
where:
Base-Base interactions energy: -353.723
where: short stacking energy: -142.830
Base-Backbone interact. energy: 0.158
local terms energy: -147.211757
where:
bonds (distance) C4'-P energy: -29.324
bonds (distance) P-C4' energy: -32.090
flat angles C4'-P-C4' energy: -31.639
flat angles P-C4'-P energy: -16.677
tors. eta vs tors. theta energy: -37.481
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -493.602191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.602191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.326554 (E_RNA)
where:
Base-Base interactions energy: -337.174
where: short stacking energy: -138.251
Base-Backbone interact. energy: -0.618
local terms energy: -156.533896
where:
bonds (distance) C4'-P energy: -32.375
bonds (distance) P-C4' energy: -29.915
flat angles C4'-P-C4' energy: -33.487
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -38.667
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: 6, replica: 3
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -504.657135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.657135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.560028 (E_RNA)
where:
Base-Base interactions energy: -353.839
where: short stacking energy: -139.856
Base-Backbone interact. energy: -0.829
local terms energy: -150.891462
where:
bonds (distance) C4'-P energy: -29.528
bonds (distance) P-C4' energy: -27.985
flat angles C4'-P-C4' energy: -34.757
flat angles P-C4'-P energy: -19.426
tors. eta vs tors. theta energy: -39.195
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: 9
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -466.879432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.879432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.447455 (E_RNA)
where:
Base-Base interactions energy: -317.818
where: short stacking energy: -126.638
Base-Backbone interact. energy: 3.095
local terms energy: -152.724399
where:
bonds (distance) C4'-P energy: -26.705
bonds (distance) P-C4' energy: -33.764
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -23.136
tors. eta vs tors. theta energy: -36.162
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: 4
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -446.577080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.577080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.973884 (E_RNA)
where:
Base-Base interactions energy: -317.241
where: short stacking energy: -116.602
Base-Backbone interact. energy: 1.711
local terms energy: -131.443725
where:
bonds (distance) C4'-P energy: -18.728
bonds (distance) P-C4' energy: -34.108
flat angles C4'-P-C4' energy: -29.515
flat angles P-C4'-P energy: -14.471
tors. eta vs tors. theta energy: -34.622
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: 9, replica: 2
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -430.641356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.641356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.332967 (E_RNA)
where:
Base-Base interactions energy: -303.193
where: short stacking energy: -114.304
Base-Backbone interact. energy: -0.071
local terms energy: -128.068648
where:
bonds (distance) C4'-P energy: -30.065
bonds (distance) P-C4' energy: -20.875
flat angles C4'-P-C4' energy: -32.064
flat angles P-C4'-P energy: -15.697
tors. eta vs tors. theta energy: -29.368
Dist. restrs. and SS energy: 0.692 (S_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: 484
Temperature: 1.350000
Total energy: -391.270145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.270145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.061170 (E_RNA)
where:
Base-Base interactions energy: -285.685
where: short stacking energy: -110.706
Base-Backbone interact. energy: 1.768
local terms energy: -111.143999
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -28.501
flat angles C4'-P-C4' energy: -26.309
flat angles P-C4'-P energy: -10.210
tors. eta vs tors. theta energy: -20.726
Dist. restrs. and SS energy: 3.791 (S_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: 485
Temperature: 0.900000
Total energy: -561.890448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.890448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.986647 (E_RNA)
where:
Base-Base interactions energy: -396.501
where: short stacking energy: -163.338
Base-Backbone interact. energy: -0.193
local terms energy: -166.293332
where:
bonds (distance) C4'-P energy: -27.995
bonds (distance) P-C4' energy: -35.664
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -26.225
tors. eta vs tors. theta energy: -42.997
Dist. restrs. and SS energy: 1.096 (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: 5
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -542.830692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.830692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.111874 (E_RNA)
where:
Base-Base interactions energy: -372.954
where: short stacking energy: -157.688
Base-Backbone interact. energy: -0.960
local terms energy: -169.198334
where:
bonds (distance) C4'-P energy: -30.318
bonds (distance) P-C4' energy: -35.093
flat angles C4'-P-C4' energy: -38.938
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -41.481
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -539.784079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.784079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.174588 (E_RNA)
where:
Base-Base interactions energy: -366.218
where: short stacking energy: -138.877
Base-Backbone interact. energy: 1.399
local terms energy: -175.355636
where:
bonds (distance) C4'-P energy: -32.932
bonds (distance) P-C4' energy: -32.521
flat angles C4'-P-C4' energy: -37.204
flat angles P-C4'-P energy: -27.143
tors. eta vs tors. theta energy: -45.555
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: 485
Temperature: 1.050000
Total energy: -495.455876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.455876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.647050 (E_RNA)
where:
Base-Base interactions energy: -344.383
where: short stacking energy: -142.229
Base-Backbone interact. energy: 0.141
local terms energy: -151.404995
where:
bonds (distance) C4'-P energy: -33.566
bonds (distance) P-C4' energy: -29.849
flat angles C4'-P-C4' energy: -33.816
flat angles P-C4'-P energy: -18.593
tors. eta vs tors. theta energy: -35.580
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: 6
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -491.756131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.756131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.177629 (E_RNA)
where:
Base-Base interactions energy: -351.313
where: short stacking energy: -141.928
Base-Backbone interact. energy: 0.752
local terms energy: -141.616605
where:
bonds (distance) C4'-P energy: -32.625
bonds (distance) P-C4' energy: -26.469
flat angles C4'-P-C4' energy: -29.386
flat angles P-C4'-P energy: -16.439
tors. eta vs tors. theta energy: -36.698
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: 6, replica: 3
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -485.032680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.032680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.793355 (E_RNA)
where:
Base-Base interactions energy: -329.910
where: short stacking energy: -130.993
Base-Backbone interact. energy: -1.949
local terms energy: -153.934101
where:
bonds (distance) C4'-P energy: -32.523
bonds (distance) P-C4' energy: -30.656
flat angles C4'-P-C4' energy: -33.796
flat angles P-C4'-P energy: -20.292
tors. eta vs tors. theta energy: -36.668
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: 7, replica: 9
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -458.367179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.367179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.564161 (E_RNA)
where:
Base-Base interactions energy: -323.318
where: short stacking energy: -132.603
Base-Backbone interact. energy: -0.849
local terms energy: -136.396640
where:
bonds (distance) C4'-P energy: -24.927
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -28.384
flat angles P-C4'-P energy: -15.110
tors. eta vs tors. theta energy: -38.762
Dist. restrs. and SS energy: 2.197 (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: 4
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -461.170079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.170079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.072513 (E_RNA)
where:
Base-Base interactions energy: -318.441
where: short stacking energy: -127.585
Base-Backbone interact. energy: -1.302
local terms energy: -142.329447
where:
bonds (distance) C4'-P energy: -26.387
bonds (distance) P-C4' energy: -28.482
flat angles C4'-P-C4' energy: -31.366
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -34.626
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -422.763584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.763584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.529594 (E_RNA)
where:
Base-Base interactions energy: -298.732
where: short stacking energy: -118.633
Base-Backbone interact. energy: -0.800
local terms energy: -123.997707
where:
bonds (distance) C4'-P energy: -18.419
bonds (distance) P-C4' energy: -19.125
flat angles C4'-P-C4' energy: -32.983
flat angles P-C4'-P energy: -21.312
tors. eta vs tors. theta energy: -32.159
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: 7
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -423.403149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.403149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.463384 (E_RNA)
where:
Base-Base interactions energy: -304.934
where: short stacking energy: -126.278
Base-Backbone interact. energy: 1.225
local terms energy: -121.753689
where:
bonds (distance) C4'-P energy: -22.285
bonds (distance) P-C4' energy: -27.818
flat angles C4'-P-C4' energy: -32.377
flat angles P-C4'-P energy: -11.484
tors. eta vs tors. theta energy: -27.789
Dist. restrs. and SS energy: 2.060 (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: 5
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -545.268222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.268222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.686987 (E_RNA)
where:
Base-Base interactions energy: -376.826
where: short stacking energy: -146.236
Base-Backbone interact. energy: -0.980
local terms energy: -167.880691
where:
bonds (distance) C4'-P energy: -35.609
bonds (distance) P-C4' energy: -29.476
flat angles C4'-P-C4' energy: -40.401
flat angles P-C4'-P energy: -19.431
tors. eta vs tors. theta energy: -42.964
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: 2, replica: 1
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -537.183388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.183388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.521769 (E_RNA)
where:
Base-Base interactions energy: -368.299
where: short stacking energy: -154.268
Base-Backbone interact. energy: -1.233
local terms energy: -168.989449
where:
bonds (distance) C4'-P energy: -28.431
bonds (distance) P-C4' energy: -35.112
flat angles C4'-P-C4' energy: -37.651
flat angles P-C4'-P energy: -20.688
tors. eta vs tors. theta energy: -47.107
Dist. restrs. and SS energy: 1.338 (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: 8
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -506.263625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.263625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.764833 (E_RNA)
where:
Base-Base interactions energy: -342.276
where: short stacking energy: -143.362
Base-Backbone interact. energy: 0.611
local terms energy: -165.100787
where:
bonds (distance) C4'-P energy: -28.900
bonds (distance) P-C4' energy: -33.271
flat angles C4'-P-C4' energy: -35.088
flat angles P-C4'-P energy: -25.949
tors. eta vs tors. theta energy: -41.894
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: 4, replica: 10
=====================================
Write number: 486
Temperature: 1.050000
Total energy: -526.238728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.238728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.369037 (E_RNA)
where:
Base-Base interactions energy: -367.692
where: short stacking energy: -155.902
Base-Backbone interact. energy: 0.760
local terms energy: -159.436903
where:
bonds (distance) C4'-P energy: -30.004
bonds (distance) P-C4' energy: -30.020
flat angles C4'-P-C4' energy: -32.118
flat angles P-C4'-P energy: -22.923
tors. eta vs tors. theta energy: -44.373
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -481.224367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.224367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.992591 (E_RNA)
where:
Base-Base interactions energy: -340.878
where: short stacking energy: -138.262
Base-Backbone interact. energy: -0.294
local terms energy: -140.821488
where:
bonds (distance) C4'-P energy: -21.360
bonds (distance) P-C4' energy: -34.305
flat angles C4'-P-C4' energy: -33.662
flat angles P-C4'-P energy: -15.366
tors. eta vs tors. theta energy: -36.129
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: 6, replica: 3
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -496.248460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.248460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.455817 (E_RNA)
where:
Base-Base interactions energy: -349.870
where: short stacking energy: -147.547
Base-Backbone interact. energy: -1.437
local terms energy: -145.148155
where:
bonds (distance) C4'-P energy: -29.313
bonds (distance) P-C4' energy: -32.982
flat angles C4'-P-C4' energy: -27.765
flat angles P-C4'-P energy: -13.198
tors. eta vs tors. theta energy: -41.890
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: 4
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -467.361438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.361438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.277531 (E_RNA)
where:
Base-Base interactions energy: -310.959
where: short stacking energy: -122.354
Base-Backbone interact. energy: -0.219
local terms energy: -157.098887
where:
bonds (distance) C4'-P energy: -33.834
bonds (distance) P-C4' energy: -28.533
flat angles C4'-P-C4' energy: -33.126
flat angles P-C4'-P energy: -25.087
tors. eta vs tors. theta energy: -36.520
Dist. restrs. and SS energy: 0.916 (S_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: 486
Temperature: 1.250000
Total energy: -446.487792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.487792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.235905 (E_RNA)
where:
Base-Base interactions energy: -308.129
where: short stacking energy: -115.008
Base-Backbone interact. energy: -1.094
local terms energy: -138.012658
where:
bonds (distance) C4'-P energy: -27.642
bonds (distance) P-C4' energy: -30.238
flat angles C4'-P-C4' energy: -32.480
flat angles P-C4'-P energy: -18.936
tors. eta vs tors. theta energy: -28.716
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -424.421364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.421364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.515083 (E_RNA)
where:
Base-Base interactions energy: -285.165
where: short stacking energy: -100.914
Base-Backbone interact. energy: -0.433
local terms energy: -139.917282
where:
bonds (distance) C4'-P energy: -34.681
bonds (distance) P-C4' energy: -19.549
flat angles C4'-P-C4' energy: -33.281
flat angles P-C4'-P energy: -21.605
tors. eta vs tors. theta energy: -30.802
Dist. restrs. and SS energy: 1.094 (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: 7
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -417.170797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.170797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.650790 (E_RNA)
where:
Base-Base interactions energy: -297.729
where: short stacking energy: -112.581
Base-Backbone interact. energy: -0.786
local terms energy: -121.135829
where:
bonds (distance) C4'-P energy: -21.215
bonds (distance) P-C4' energy: -17.807
flat angles C4'-P-C4' energy: -29.633
flat angles P-C4'-P energy: -15.141
tors. eta vs tors. theta energy: -37.340
Dist. restrs. and SS energy: 2.480 (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: 5
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -537.689190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.689190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.287356 (E_RNA)
where:
Base-Base interactions energy: -370.502
where: short stacking energy: -145.326
Base-Backbone interact. energy: -1.103
local terms energy: -166.681883
where:
bonds (distance) C4'-P energy: -30.991
bonds (distance) P-C4' energy: -31.252
flat angles C4'-P-C4' energy: -34.621
flat angles P-C4'-P energy: -25.851
tors. eta vs tors. theta energy: -43.967
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: 2, replica: 1
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -549.272804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.272804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.797037 (E_RNA)
where:
Base-Base interactions energy: -377.610
where: short stacking energy: -143.872
Base-Backbone interact. energy: -0.205
local terms energy: -171.982515
where:
bonds (distance) C4'-P energy: -32.473
bonds (distance) P-C4' energy: -35.026
flat angles C4'-P-C4' energy: -37.688
flat angles P-C4'-P energy: -23.756
tors. eta vs tors. theta energy: -43.040
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: 3, replica: 8
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -507.892224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.892224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.043694 (E_RNA)
where:
Base-Base interactions energy: -347.217
where: short stacking energy: -132.529
Base-Backbone interact. energy: -0.511
local terms energy: -160.315727
where:
bonds (distance) C4'-P energy: -30.895
bonds (distance) P-C4' energy: -34.716
flat angles C4'-P-C4' energy: -34.295
flat angles P-C4'-P energy: -25.280
tors. eta vs tors. theta energy: -35.130
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -525.114755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.114755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.373328 (E_RNA)
where:
Base-Base interactions energy: -375.163
where: short stacking energy: -154.463
Base-Backbone interact. energy: 3.137
local terms energy: -153.347150
where:
bonds (distance) C4'-P energy: -24.507
bonds (distance) P-C4' energy: -34.403
flat angles C4'-P-C4' energy: -37.604
flat angles P-C4'-P energy: -15.820
tors. eta vs tors. theta energy: -41.013
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: 10
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -503.410995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.410995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.629410 (E_RNA)
where:
Base-Base interactions energy: -362.865
where: short stacking energy: -132.463
Base-Backbone interact. energy: -1.067
local terms energy: -139.696685
where:
bonds (distance) C4'-P energy: -31.295
bonds (distance) P-C4' energy: -29.023
flat angles C4'-P-C4' energy: -24.339
flat angles P-C4'-P energy: -18.328
tors. eta vs tors. theta energy: -36.712
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: 487
Temperature: 1.150000
Total energy: -487.312593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.312593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.500483 (E_RNA)
where:
Base-Base interactions energy: -348.225
where: short stacking energy: -134.179
Base-Backbone interact. energy: 0.560
local terms energy: -139.834829
where:
bonds (distance) C4'-P energy: -28.218
bonds (distance) P-C4' energy: -28.822
flat angles C4'-P-C4' energy: -28.360
flat angles P-C4'-P energy: -16.260
tors. eta vs tors. theta energy: -38.175
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: 4
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -464.836443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.836443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.157988 (E_RNA)
where:
Base-Base interactions energy: -327.880
where: short stacking energy: -130.614
Base-Backbone interact. energy: 2.339
local terms energy: -139.616840
where:
bonds (distance) C4'-P energy: -27.342
bonds (distance) P-C4' energy: -29.559
flat angles C4'-P-C4' energy: -27.431
flat angles P-C4'-P energy: -20.642
tors. eta vs tors. theta energy: -34.643
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: 2
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -437.350764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.350764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.438488 (E_RNA)
where:
Base-Base interactions energy: -306.676
where: short stacking energy: -112.192
Base-Backbone interact. energy: -0.516
local terms energy: -131.246559
where:
bonds (distance) C4'-P energy: -23.647
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -32.628
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -27.360
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -431.205199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.205199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.298841 (E_RNA)
where:
Base-Base interactions energy: -294.783
where: short stacking energy: -111.224
Base-Backbone interact. energy: -0.173
local terms energy: -137.343298
where:
bonds (distance) C4'-P energy: -31.599
bonds (distance) P-C4' energy: -28.555
flat angles C4'-P-C4' energy: -27.269
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -25.732
Dist. restrs. and SS energy: 1.094 (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: 7
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -416.275139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.275139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.276060 (E_RNA)
where:
Base-Base interactions energy: -314.171
where: short stacking energy: -117.749
Base-Backbone interact. energy: 5.458
local terms energy: -108.562946
where:
bonds (distance) C4'-P energy: -29.427
bonds (distance) P-C4' energy: -19.707
flat angles C4'-P-C4' energy: -14.597
flat angles P-C4'-P energy: -17.296
tors. eta vs tors. theta energy: -27.535
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: 1
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -555.817467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.817467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.495035 (E_RNA)
where:
Base-Base interactions energy: -381.027
where: short stacking energy: -159.176
Base-Backbone interact. energy: -0.940
local terms energy: -174.528050
where:
bonds (distance) C4'-P energy: -29.219
bonds (distance) P-C4' energy: -38.590
flat angles C4'-P-C4' energy: -37.600
flat angles P-C4'-P energy: -24.329
tors. eta vs tors. theta energy: -44.791
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: 2, replica: 5
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -541.001395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.001395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.294188 (E_RNA)
where:
Base-Base interactions energy: -374.167
where: short stacking energy: -160.479
Base-Backbone interact. energy: -0.859
local terms energy: -166.268213
where:
bonds (distance) C4'-P energy: -33.530
bonds (distance) P-C4' energy: -27.600
flat angles C4'-P-C4' energy: -36.738
flat angles P-C4'-P energy: -26.043
tors. eta vs tors. theta energy: -42.356
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -515.094242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.094242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.423713 (E_RNA)
where:
Base-Base interactions energy: -346.955
where: short stacking energy: -148.600
Base-Backbone interact. energy: -1.574
local terms energy: -166.894670
where:
bonds (distance) C4'-P energy: -29.799
bonds (distance) P-C4' energy: -33.441
flat angles C4'-P-C4' energy: -38.308
flat angles P-C4'-P energy: -21.970
tors. eta vs tors. theta energy: -43.376
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: 8
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -521.616978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.616978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.791063 (E_RNA)
where:
Base-Base interactions energy: -362.561
where: short stacking energy: -149.433
Base-Backbone interact. energy: -0.498
local terms energy: -158.731886
where:
bonds (distance) C4'-P energy: -30.333
bonds (distance) P-C4' energy: -33.558
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -26.661
tors. eta vs tors. theta energy: -35.732
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -504.278234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.278234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.155427 (E_RNA)
where:
Base-Base interactions energy: -352.876
where: short stacking energy: -137.527
Base-Backbone interact. energy: -0.934
local terms energy: -151.346026
where:
bonds (distance) C4'-P energy: -25.175
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -35.166
flat angles P-C4'-P energy: -20.403
tors. eta vs tors. theta energy: -42.332
Dist. restrs. and SS energy: 0.877 (S_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: 488
Temperature: 1.150000
Total energy: -481.200463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.200463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.641821 (E_RNA)
where:
Base-Base interactions energy: -319.053
where: short stacking energy: -132.238
Base-Backbone interact. energy: -1.109
local terms energy: -161.480550
where:
bonds (distance) C4'-P energy: -25.191
bonds (distance) P-C4' energy: -35.179
flat angles C4'-P-C4' energy: -37.554
flat angles P-C4'-P energy: -26.768
tors. eta vs tors. theta energy: -36.789
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: 2
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -458.672359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.672359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.407623 (E_RNA)
where:
Base-Base interactions energy: -322.592
where: short stacking energy: -111.009
Base-Backbone interact. energy: -1.565
local terms energy: -135.250369
where:
bonds (distance) C4'-P energy: -26.189
bonds (distance) P-C4' energy: -29.405
flat angles C4'-P-C4' energy: -33.043
flat angles P-C4'-P energy: -17.458
tors. eta vs tors. theta energy: -29.155
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: 4
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -431.919643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.919643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.870074 (E_RNA)
where:
Base-Base interactions energy: -301.210
where: short stacking energy: -105.735
Base-Backbone interact. energy: 0.831
local terms energy: -132.490554
where:
bonds (distance) C4'-P energy: -30.225
bonds (distance) P-C4' energy: -27.770
flat angles C4'-P-C4' energy: -30.980
flat angles P-C4'-P energy: -22.034
tors. eta vs tors. theta energy: -21.482
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: 9, replica: 9
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -450.235310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.235310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.578377 (E_RNA)
where:
Base-Base interactions energy: -310.399
where: short stacking energy: -122.575
Base-Backbone interact. energy: -1.836
local terms energy: -138.342797
where:
bonds (distance) C4'-P energy: -24.989
bonds (distance) P-C4' energy: -34.670
flat angles C4'-P-C4' energy: -27.333
flat angles P-C4'-P energy: -16.652
tors. eta vs tors. theta energy: -34.699
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: 10, replica: 7
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -444.446250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.446250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.761166 (E_RNA)
where:
Base-Base interactions energy: -309.326
where: short stacking energy: -114.799
Base-Backbone interact. energy: -0.128
local terms energy: -136.306896
where:
bonds (distance) C4'-P energy: -29.017
bonds (distance) P-C4' energy: -25.190
flat angles C4'-P-C4' energy: -31.113
flat angles P-C4'-P energy: -16.291
tors. eta vs tors. theta energy: -34.697
Dist. restrs. and SS energy: 1.315 (S_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: 489
Temperature: 0.900000
Total energy: -544.062524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.062524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.525847 (E_RNA)
where:
Base-Base interactions energy: -381.209
where: short stacking energy: -151.986
Base-Backbone interact. energy: -0.273
local terms energy: -163.043488
where:
bonds (distance) C4'-P energy: -33.036
bonds (distance) P-C4' energy: -30.300
flat angles C4'-P-C4' energy: -31.557
flat angles P-C4'-P energy: -21.892
tors. eta vs tors. theta energy: -46.258
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: 2, replica: 6
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -525.141786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.141786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.232774 (E_RNA)
where:
Base-Base interactions energy: -365.270
where: short stacking energy: -156.473
Base-Backbone interact. energy: 0.480
local terms energy: -160.443043
where:
bonds (distance) C4'-P energy: -31.698
bonds (distance) P-C4' energy: -34.396
flat angles C4'-P-C4' energy: -35.357
flat angles P-C4'-P energy: -16.168
tors. eta vs tors. theta energy: -42.824
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -523.743259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.743259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.937966 (E_RNA)
where:
Base-Base interactions energy: -360.937
where: short stacking energy: -151.653
Base-Backbone interact. energy: -0.791
local terms energy: -162.210122
where:
bonds (distance) C4'-P energy: -30.508
bonds (distance) P-C4' energy: -34.728
flat angles C4'-P-C4' energy: -35.640
flat angles P-C4'-P energy: -17.020
tors. eta vs tors. theta energy: -44.314
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: 489
Temperature: 1.050000
Total energy: -513.648776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.648776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.807362 (E_RNA)
where:
Base-Base interactions energy: -357.117
where: short stacking energy: -142.711
Base-Backbone interact. energy: -1.199
local terms energy: -155.491457
where:
bonds (distance) C4'-P energy: -29.708
bonds (distance) P-C4' energy: -30.282
flat angles C4'-P-C4' energy: -35.871
flat angles P-C4'-P energy: -21.318
tors. eta vs tors. theta energy: -38.312
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: 8
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -484.917629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.917629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.152709 (E_RNA)
where:
Base-Base interactions energy: -337.967
where: short stacking energy: -124.514
Base-Backbone interact. energy: -1.002
local terms energy: -146.183489
where:
bonds (distance) C4'-P energy: -24.843
bonds (distance) P-C4' energy: -31.913
flat angles C4'-P-C4' energy: -34.289
flat angles P-C4'-P energy: -20.069
tors. eta vs tors. theta energy: -35.069
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: 6, replica: 2
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -467.594453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.594453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.234143 (E_RNA)
where:
Base-Base interactions energy: -313.035
where: short stacking energy: -119.553
Base-Backbone interact. energy: -0.914
local terms energy: -154.285036
where:
bonds (distance) C4'-P energy: -30.486
bonds (distance) P-C4' energy: -31.968
flat angles C4'-P-C4' energy: -37.711
flat angles P-C4'-P energy: -20.439
tors. eta vs tors. theta energy: -33.681
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: 7, replica: 3
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -474.130559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.130559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.582672 (E_RNA)
where:
Base-Base interactions energy: -341.602
where: short stacking energy: -137.132
Base-Backbone interact. energy: -0.293
local terms energy: -132.688006
where:
bonds (distance) C4'-P energy: -21.964
bonds (distance) P-C4' energy: -28.384
flat angles C4'-P-C4' energy: -29.774
flat angles P-C4'-P energy: -13.682
tors. eta vs tors. theta energy: -38.885
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: 9
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -463.426643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.426643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.963365 (E_RNA)
where:
Base-Base interactions energy: -325.247
where: short stacking energy: -133.024
Base-Backbone interact. energy: 1.602
local terms energy: -140.317963
where:
bonds (distance) C4'-P energy: -29.604
bonds (distance) P-C4' energy: -21.023
flat angles C4'-P-C4' energy: -34.419
flat angles P-C4'-P energy: -15.547
tors. eta vs tors. theta energy: -39.725
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -427.756019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.756019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.352713 (E_RNA)
where:
Base-Base interactions energy: -294.258
where: short stacking energy: -115.297
Base-Backbone interact. energy: -0.965
local terms energy: -133.129685
where:
bonds (distance) C4'-P energy: -29.459
bonds (distance) P-C4' energy: -28.253
flat angles C4'-P-C4' energy: -30.661
flat angles P-C4'-P energy: -11.719
tors. eta vs tors. theta energy: -33.039
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: 7
=====================================
Write number: 489
Temperature: 1.350000
Total energy: -431.653270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.653270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.555971 (E_RNA)
where:
Base-Base interactions energy: -294.615
where: short stacking energy: -112.580
Base-Backbone interact. energy: -0.146
local terms energy: -137.794930
where:
bonds (distance) C4'-P energy: -23.895
bonds (distance) P-C4' energy: -30.797
flat angles C4'-P-C4' energy: -35.965
flat angles P-C4'-P energy: -17.498
tors. eta vs tors. theta energy: -29.640
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: 1, replica: 1
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -539.548932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.548932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.244682 (E_RNA)
where:
Base-Base interactions energy: -375.473
where: short stacking energy: -149.036
Base-Backbone interact. energy: -0.114
local terms energy: -164.657635
where:
bonds (distance) C4'-P energy: -33.833
bonds (distance) P-C4' energy: -31.919
flat angles C4'-P-C4' energy: -37.014
flat angles P-C4'-P energy: -19.634
tors. eta vs tors. theta energy: -42.258
Dist. restrs. and SS energy: 0.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -532.512702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.512702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.625932 (E_RNA)
where:
Base-Base interactions energy: -365.238
where: short stacking energy: -139.698
Base-Backbone interact. energy: 0.758
local terms energy: -168.145064
where:
bonds (distance) C4'-P energy: -34.946
bonds (distance) P-C4' energy: -32.574
flat angles C4'-P-C4' energy: -36.488
flat angles P-C4'-P energy: -24.863
tors. eta vs tors. theta energy: -39.274
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -521.581679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.581679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.945737 (E_RNA)
where:
Base-Base interactions energy: -367.182
where: short stacking energy: -135.000
Base-Backbone interact. energy: -2.377
local terms energy: -152.386188
where:
bonds (distance) C4'-P energy: -23.075
bonds (distance) P-C4' energy: -35.355
flat angles C4'-P-C4' energy: -33.966
flat angles P-C4'-P energy: -25.146
tors. eta vs tors. theta energy: -34.844
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -507.025977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.025977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.625877 (E_RNA)
where:
Base-Base interactions energy: -347.634
where: short stacking energy: -151.834
Base-Backbone interact. energy: -0.702
local terms energy: -159.289262
where:
bonds (distance) C4'-P energy: -26.157
bonds (distance) P-C4' energy: -32.362
flat angles C4'-P-C4' energy: -31.897
flat angles P-C4'-P energy: -21.820
tors. eta vs tors. theta energy: -47.054
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: 5, replica: 2
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -514.193395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.193395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.138517 (E_RNA)
where:
Base-Base interactions energy: -365.621
where: short stacking energy: -136.634
Base-Backbone interact. energy: -0.402
local terms energy: -149.115525
where:
bonds (distance) C4'-P energy: -27.656
bonds (distance) P-C4' energy: -24.912
flat angles C4'-P-C4' energy: -31.209
flat angles P-C4'-P energy: -26.153
tors. eta vs tors. theta energy: -39.185
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -474.722473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.722473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.906314 (E_RNA)
where:
Base-Base interactions energy: -338.030
where: short stacking energy: -134.338
Base-Backbone interact. energy: -3.368
local terms energy: -133.508226
where:
bonds (distance) C4'-P energy: -17.137
bonds (distance) P-C4' energy: -30.990
flat angles C4'-P-C4' energy: -28.690
flat angles P-C4'-P energy: -22.251
tors. eta vs tors. theta energy: -34.440
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: 3
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -475.671570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.671570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.065568 (E_RNA)
where:
Base-Base interactions energy: -324.341
where: short stacking energy: -131.630
Base-Backbone interact. energy: 0.138
local terms energy: -151.862515
where:
bonds (distance) C4'-P energy: -28.411
bonds (distance) P-C4' energy: -30.439
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -21.402
tors. eta vs tors. theta energy: -39.020
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: 9
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -444.085486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.085486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.067707 (E_RNA)
where:
Base-Base interactions energy: -320.971
where: short stacking energy: -130.056
Base-Backbone interact. energy: -0.541
local terms energy: -123.555506
where:
bonds (distance) C4'-P energy: -24.507
bonds (distance) P-C4' energy: -22.712
flat angles C4'-P-C4' energy: -24.979
flat angles P-C4'-P energy: -21.107
tors. eta vs tors. theta energy: -30.251
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: 9, replica: 7
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -452.756019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.756019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.759070 (E_RNA)
where:
Base-Base interactions energy: -309.549
where: short stacking energy: -113.348
Base-Backbone interact. energy: -0.774
local terms energy: -144.436368
where:
bonds (distance) C4'-P energy: -29.069
bonds (distance) P-C4' energy: -30.861
flat angles C4'-P-C4' energy: -33.140
flat angles P-C4'-P energy: -18.962
tors. eta vs tors. theta energy: -32.405
Dist. restrs. and SS energy: 2.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 490
Temperature: 1.350000
Total energy: -400.854840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.854840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.333781 (E_RNA)
where:
Base-Base interactions energy: -287.278
where: short stacking energy: -108.327
Base-Backbone interact. energy: 6.094
local terms energy: -120.149514
where:
bonds (distance) C4'-P energy: -25.476
bonds (distance) P-C4' energy: -26.892
flat angles C4'-P-C4' energy: -19.421
flat angles P-C4'-P energy: -20.613
tors. eta vs tors. theta energy: -27.748
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: 1, replica: 1
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -541.048248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.048248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.607429 (E_RNA)
where:
Base-Base interactions energy: -370.698
where: short stacking energy: -143.931
Base-Backbone interact. energy: -1.049
local terms energy: -169.860658
where:
bonds (distance) C4'-P energy: -36.590
bonds (distance) P-C4' energy: -38.887
flat angles C4'-P-C4' energy: -27.815
flat angles P-C4'-P energy: -24.360
tors. eta vs tors. theta energy: -42.208
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -524.424087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.424087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.505180 (E_RNA)
where:
Base-Base interactions energy: -364.903
where: short stacking energy: -155.787
Base-Backbone interact. energy: -0.720
local terms energy: -158.882039
where:
bonds (distance) C4'-P energy: -22.633
bonds (distance) P-C4' energy: -33.464
flat angles C4'-P-C4' energy: -35.357
flat angles P-C4'-P energy: -27.365
tors. eta vs tors. theta energy: -40.063
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -526.786710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.786710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.958532 (E_RNA)
where:
Base-Base interactions energy: -369.922
where: short stacking energy: -148.034
Base-Backbone interact. energy: -0.638
local terms energy: -156.398105
where:
bonds (distance) C4'-P energy: -30.428
bonds (distance) P-C4' energy: -29.172
flat angles C4'-P-C4' energy: -34.277
flat angles P-C4'-P energy: -18.768
tors. eta vs tors. theta energy: -43.753
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: 4, replica: 2
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -499.582833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.582833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.657934 (E_RNA)
where:
Base-Base interactions energy: -344.857
where: short stacking energy: -144.521
Base-Backbone interact. energy: 0.451
local terms energy: -156.252375
where:
bonds (distance) C4'-P energy: -26.159
bonds (distance) P-C4' energy: -32.376
flat angles C4'-P-C4' energy: -38.332
flat angles P-C4'-P energy: -17.418
tors. eta vs tors. theta energy: -41.967
Dist. restrs. and SS energy: 1.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -496.347718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.347718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.663072 (E_RNA)
where:
Base-Base interactions energy: -347.926
where: short stacking energy: -130.662
Base-Backbone interact. energy: -0.624
local terms energy: -148.112788
where:
bonds (distance) C4'-P energy: -29.079
bonds (distance) P-C4' energy: -35.013
flat angles C4'-P-C4' energy: -27.297
flat angles P-C4'-P energy: -16.120
tors. eta vs tors. theta energy: -40.604
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: 3
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -484.901600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.901600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.283158 (E_RNA)
where:
Base-Base interactions energy: -328.734
where: short stacking energy: -134.059
Base-Backbone interact. energy: -0.958
local terms energy: -155.591744
where:
bonds (distance) C4'-P energy: -28.492
bonds (distance) P-C4' energy: -26.189
flat angles C4'-P-C4' energy: -36.763
flat angles P-C4'-P energy: -22.819
tors. eta vs tors. theta energy: -41.330
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: 8
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -463.022591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.022591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.391361 (E_RNA)
where:
Base-Base interactions energy: -333.796
where: short stacking energy: -135.590
Base-Backbone interact. energy: -0.161
local terms energy: -129.434350
where:
bonds (distance) C4'-P energy: -15.843
bonds (distance) P-C4' energy: -29.158
flat angles C4'-P-C4' energy: -31.194
flat angles P-C4'-P energy: -17.990
tors. eta vs tors. theta energy: -35.249
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -465.001896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.001896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.603123 (E_RNA)
where:
Base-Base interactions energy: -330.210
where: short stacking energy: -124.778
Base-Backbone interact. energy: 0.930
local terms energy: -136.323019
where:
bonds (distance) C4'-P energy: -27.078
bonds (distance) P-C4' energy: -24.765
flat angles C4'-P-C4' energy: -28.826
flat angles P-C4'-P energy: -15.595
tors. eta vs tors. theta energy: -40.059
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: 9, replica: 7
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -443.572138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.572138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.023952 (E_RNA)
where:
Base-Base interactions energy: -308.049
where: short stacking energy: -120.737
Base-Backbone interact. energy: -0.833
local terms energy: -136.142287
where:
bonds (distance) C4'-P energy: -21.386
bonds (distance) P-C4' energy: -33.384
flat angles C4'-P-C4' energy: -28.020
flat angles P-C4'-P energy: -16.101
tors. eta vs tors. theta energy: -37.250
Dist. restrs. and SS energy: 1.452 (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: 4
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -400.460842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.460842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.477448 (E_RNA)
where:
Base-Base interactions energy: -278.460
where: short stacking energy: -96.451
Base-Backbone interact. energy: -1.111
local terms energy: -123.906884
where:
bonds (distance) C4'-P energy: -23.350
bonds (distance) P-C4' energy: -33.961
flat angles C4'-P-C4' energy: -31.111
flat angles P-C4'-P energy: -13.556
tors. eta vs tors. theta energy: -21.929
Dist. restrs. and SS energy: 3.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -526.028169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.028169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.203908 (E_RNA)
where:
Base-Base interactions energy: -360.618
where: short stacking energy: -147.363
Base-Backbone interact. energy: -0.220
local terms energy: -165.365427
where:
bonds (distance) C4'-P energy: -37.943
bonds (distance) P-C4' energy: -37.781
flat angles C4'-P-C4' energy: -31.586
flat angles P-C4'-P energy: -23.048
tors. eta vs tors. theta energy: -35.008
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -544.188151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.188151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.748817 (E_RNA)
where:
Base-Base interactions energy: -367.893
where: short stacking energy: -147.565
Base-Backbone interact. energy: -1.372
local terms energy: -175.484384
where:
bonds (distance) C4'-P energy: -36.787
bonds (distance) P-C4' energy: -36.462
flat angles C4'-P-C4' energy: -33.681
flat angles P-C4'-P energy: -25.347
tors. eta vs tors. theta energy: -43.209
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: 3, replica: 10
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -531.730045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.730045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.316937 (E_RNA)
where:
Base-Base interactions energy: -367.884
where: short stacking energy: -141.288
Base-Backbone interact. energy: -1.109
local terms energy: -163.323602
where:
bonds (distance) C4'-P energy: -32.894
bonds (distance) P-C4' energy: -30.560
flat angles C4'-P-C4' energy: -39.034
flat angles P-C4'-P energy: -25.643
tors. eta vs tors. theta energy: -35.193
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: 4, replica: 2
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -511.993925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.993925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.812974 (E_RNA)
where:
Base-Base interactions energy: -353.242
where: short stacking energy: -138.664
Base-Backbone interact. energy: -0.115
local terms energy: -159.455467
where:
bonds (distance) C4'-P energy: -33.240
bonds (distance) P-C4' energy: -33.999
flat angles C4'-P-C4' energy: -31.775
flat angles P-C4'-P energy: -21.359
tors. eta vs tors. theta energy: -39.083
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -501.121629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.121629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.365068 (E_RNA)
where:
Base-Base interactions energy: -350.393
where: short stacking energy: -140.440
Base-Backbone interact. energy: 0.074
local terms energy: -151.045763
where:
bonds (distance) C4'-P energy: -26.847
bonds (distance) P-C4' energy: -31.172
flat angles C4'-P-C4' energy: -33.745
flat angles P-C4'-P energy: -19.700
tors. eta vs tors. theta energy: -39.582
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: 5
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -499.037430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.037430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.573678 (E_RNA)
where:
Base-Base interactions energy: -343.936
where: short stacking energy: -134.067
Base-Backbone interact. energy: -0.450
local terms energy: -155.187850
where:
bonds (distance) C4'-P energy: -26.859
bonds (distance) P-C4' energy: -31.968
flat angles C4'-P-C4' energy: -34.995
flat angles P-C4'-P energy: -24.666
tors. eta vs tors. theta energy: -36.700
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: 7, replica: 8
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -457.963526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.963526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.477065 (E_RNA)
where:
Base-Base interactions energy: -325.174
where: short stacking energy: -121.587
Base-Backbone interact. energy: 0.862
local terms energy: -134.164795
where:
bonds (distance) C4'-P energy: -31.137
bonds (distance) P-C4' energy: -27.953
flat angles C4'-P-C4' energy: -30.700
flat angles P-C4'-P energy: -17.412
tors. eta vs tors. theta energy: -26.962
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: 8, replica: 9
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -435.080502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.080502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.054171 (E_RNA)
where:
Base-Base interactions energy: -318.798
where: short stacking energy: -128.231
Base-Backbone interact. energy: -1.035
local terms energy: -117.221041
where:
bonds (distance) C4'-P energy: -16.057
bonds (distance) P-C4' energy: -28.500
flat angles C4'-P-C4' energy: -24.356
flat angles P-C4'-P energy: -18.508
tors. eta vs tors. theta energy: -29.800
Dist. restrs. and SS energy: 1.974 (S_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: 492
Temperature: 1.300000
Total energy: -420.012968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.012968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.259797 (E_RNA)
where:
Base-Base interactions energy: -292.876
where: short stacking energy: -113.363
Base-Backbone interact. energy: -0.451
local terms energy: -127.933224
where:
bonds (distance) C4'-P energy: -23.545
bonds (distance) P-C4' energy: -29.215
flat angles C4'-P-C4' energy: -29.632
flat angles P-C4'-P energy: -15.766
tors. eta vs tors. theta energy: -29.775
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: 10, replica: 7
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -425.216467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.216467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.679905 (E_RNA)
where:
Base-Base interactions energy: -300.501
where: short stacking energy: -114.236
Base-Backbone interact. energy: 0.396
local terms energy: -125.574881
where:
bonds (distance) C4'-P energy: -23.101
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -31.654
flat angles P-C4'-P energy: -13.683
tors. eta vs tors. theta energy: -29.833
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: 1, replica: 6
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -529.726854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.726854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.949460 (E_RNA)
where:
Base-Base interactions energy: -373.681
where: short stacking energy: -153.850
Base-Backbone interact. energy: -0.322
local terms energy: -155.946290
where:
bonds (distance) C4'-P energy: -28.362
bonds (distance) P-C4' energy: -27.464
flat angles C4'-P-C4' energy: -37.197
flat angles P-C4'-P energy: -20.751
tors. eta vs tors. theta energy: -42.173
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -538.976173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.976173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.295463 (E_RNA)
where:
Base-Base interactions energy: -370.097
where: short stacking energy: -155.027
Base-Backbone interact. energy: -0.227
local terms energy: -168.972071
where:
bonds (distance) C4'-P energy: -37.152
bonds (distance) P-C4' energy: -33.574
flat angles C4'-P-C4' energy: -37.126
flat angles P-C4'-P energy: -16.524
tors. eta vs tors. theta energy: -44.597
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -524.117953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.117953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.155695 (E_RNA)
where:
Base-Base interactions energy: -378.918
where: short stacking energy: -148.988
Base-Backbone interact. energy: -0.640
local terms energy: -144.597264
where:
bonds (distance) C4'-P energy: -22.467
bonds (distance) P-C4' energy: -27.854
flat angles C4'-P-C4' energy: -35.098
flat angles P-C4'-P energy: -21.713
tors. eta vs tors. theta energy: -37.465
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -511.117796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.117796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.860074 (E_RNA)
where:
Base-Base interactions energy: -350.499
where: short stacking energy: -134.461
Base-Backbone interact. energy: -1.540
local terms energy: -159.821512
where:
bonds (distance) C4'-P energy: -32.116
bonds (distance) P-C4' energy: -30.165
flat angles C4'-P-C4' energy: -38.191
flat angles P-C4'-P energy: -21.410
tors. eta vs tors. theta energy: -37.939
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: 5, replica: 3
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -493.715721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.715721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.091839 (E_RNA)
where:
Base-Base interactions energy: -337.409
where: short stacking energy: -134.770
Base-Backbone interact. energy: -0.463
local terms energy: -156.219606
where:
bonds (distance) C4'-P energy: -28.558
bonds (distance) P-C4' energy: -33.071
flat angles C4'-P-C4' energy: -35.179
flat angles P-C4'-P energy: -24.644
tors. eta vs tors. theta energy: -34.768
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -484.899863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.899863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.694833 (E_RNA)
where:
Base-Base interactions energy: -336.501
where: short stacking energy: -127.931
Base-Backbone interact. energy: -0.957
local terms energy: -148.237051
where:
bonds (distance) C4'-P energy: -30.719
bonds (distance) P-C4' energy: -22.752
flat angles C4'-P-C4' energy: -36.628
flat angles P-C4'-P energy: -20.792
tors. eta vs tors. theta energy: -37.347
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: 7, replica: 8
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -439.777529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.777529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.268376 (E_RNA)
where:
Base-Base interactions energy: -313.681
where: short stacking energy: -121.408
Base-Backbone interact. energy: 0.341
local terms energy: -126.928154
where:
bonds (distance) C4'-P energy: -25.466
bonds (distance) P-C4' energy: -27.733
flat angles C4'-P-C4' energy: -32.215
flat angles P-C4'-P energy: -14.115
tors. eta vs tors. theta energy: -27.399
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: 8, replica: 4
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -428.005731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.005731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.817576 (E_RNA)
where:
Base-Base interactions energy: -291.883
where: short stacking energy: -112.785
Base-Backbone interact. energy: -0.704
local terms energy: -137.231227
where:
bonds (distance) C4'-P energy: -30.415
bonds (distance) P-C4' energy: -33.464
flat angles C4'-P-C4' energy: -26.186
flat angles P-C4'-P energy: -14.283
tors. eta vs tors. theta energy: -32.884
Dist. restrs. and SS energy: 1.812 (S_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: 493
Temperature: 1.300000
Total energy: -436.427100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.427100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.107239 (E_RNA)
where:
Base-Base interactions energy: -311.357
where: short stacking energy: -123.104
Base-Backbone interact. energy: 0.357
local terms energy: -127.106974
where:
bonds (distance) C4'-P energy: -23.568
bonds (distance) P-C4' energy: -31.487
flat angles C4'-P-C4' energy: -26.162
flat angles P-C4'-P energy: -13.825
tors. eta vs tors. theta energy: -32.065
Dist. restrs. and SS energy: 1.680 (S_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: 493
Temperature: 1.350000
Total energy: -444.697732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.697732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.142135 (E_RNA)
where:
Base-Base interactions energy: -314.759
where: short stacking energy: -117.790
Base-Backbone interact. energy: -0.507
local terms energy: -130.875640
where:
bonds (distance) C4'-P energy: -20.189
bonds (distance) P-C4' energy: -29.015
flat angles C4'-P-C4' energy: -28.230
flat angles P-C4'-P energy: -16.551
tors. eta vs tors. theta energy: -36.892
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: 1, replica: 6
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -536.977000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.977000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.115480 (E_RNA)
where:
Base-Base interactions energy: -368.121
where: short stacking energy: -148.976
Base-Backbone interact. energy: -0.623
local terms energy: -168.370802
where:
bonds (distance) C4'-P energy: -33.683
bonds (distance) P-C4' energy: -35.281
flat angles C4'-P-C4' energy: -38.566
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -39.352
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: 1
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -535.973354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.973354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.860736 (E_RNA)
where:
Base-Base interactions energy: -374.370
where: short stacking energy: -151.127
Base-Backbone interact. energy: -1.150
local terms energy: -161.340935
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -37.204
flat angles C4'-P-C4' energy: -35.760
flat angles P-C4'-P energy: -14.992
tors. eta vs tors. theta energy: -43.972
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -510.202590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.202590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.901221 (E_RNA)
where:
Base-Base interactions energy: -352.565
where: short stacking energy: -132.921
Base-Backbone interact. energy: -1.645
local terms energy: -156.691101
where:
bonds (distance) C4'-P energy: -34.967
bonds (distance) P-C4' energy: -30.757
flat angles C4'-P-C4' energy: -34.502
flat angles P-C4'-P energy: -18.786
tors. eta vs tors. theta energy: -37.679
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -516.183934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.183934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.263441 (E_RNA)
where:
Base-Base interactions energy: -353.925
where: short stacking energy: -135.237
Base-Backbone interact. energy: -0.046
local terms energy: -162.292689
where:
bonds (distance) C4'-P energy: -31.771
bonds (distance) P-C4' energy: -33.943
flat angles C4'-P-C4' energy: -32.533
flat angles P-C4'-P energy: -24.149
tors. eta vs tors. theta energy: -39.898
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: 3
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -499.061129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.061129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.232605 (E_RNA)
where:
Base-Base interactions energy: -338.445
where: short stacking energy: -148.227
Base-Backbone interact. energy: -0.997
local terms energy: -159.790128
where:
bonds (distance) C4'-P energy: -30.323
bonds (distance) P-C4' energy: -25.696
flat angles C4'-P-C4' energy: -35.570
flat angles P-C4'-P energy: -25.096
tors. eta vs tors. theta energy: -43.105
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -501.625559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.625559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.385438 (E_RNA)
where:
Base-Base interactions energy: -359.703
where: short stacking energy: -144.282
Base-Backbone interact. energy: -1.223
local terms energy: -141.459371
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -27.268
flat angles C4'-P-C4' energy: -26.896
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -39.563
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -461.303302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.303302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.707115 (E_RNA)
where:
Base-Base interactions energy: -320.801
where: short stacking energy: -118.176
Base-Backbone interact. energy: 2.318
local terms energy: -143.223889
where:
bonds (distance) C4'-P energy: -25.802
bonds (distance) P-C4' energy: -34.052
flat angles C4'-P-C4' energy: -30.974
flat angles P-C4'-P energy: -19.658
tors. eta vs tors. theta energy: -32.738
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: 8, replica: 8
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -447.254306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.254306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.408082 (E_RNA)
where:
Base-Base interactions energy: -306.668
where: short stacking energy: -113.487
Base-Backbone interact. energy: 0.771
local terms energy: -141.511377
where:
bonds (distance) C4'-P energy: -35.954
bonds (distance) P-C4' energy: -33.267
flat angles C4'-P-C4' energy: -24.963
flat angles P-C4'-P energy: -20.660
tors. eta vs tors. theta energy: -26.666
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -447.616374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.616374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.867403 (E_RNA)
where:
Base-Base interactions energy: -308.587
where: short stacking energy: -120.178
Base-Backbone interact. energy: -0.356
local terms energy: -138.924501
where:
bonds (distance) C4'-P energy: -30.437
bonds (distance) P-C4' energy: -31.586
flat angles C4'-P-C4' energy: -27.804
flat angles P-C4'-P energy: -16.056
tors. eta vs tors. theta energy: -33.042
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: 10, replica: 7
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -454.104860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.104860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.284775 (E_RNA)
where:
Base-Base interactions energy: -315.916
where: short stacking energy: -126.039
Base-Backbone interact. energy: -0.437
local terms energy: -137.931826
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -27.324
flat angles C4'-P-C4' energy: -28.666
flat angles P-C4'-P energy: -23.228
tors. eta vs tors. theta energy: -32.603
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: 1, replica: 6
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -547.736058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.736058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.865818 (E_RNA)
where:
Base-Base interactions energy: -386.189
where: short stacking energy: -163.612
Base-Backbone interact. energy: 0.577
local terms energy: -162.253549
where:
bonds (distance) C4'-P energy: -31.752
bonds (distance) P-C4' energy: -31.949
flat angles C4'-P-C4' energy: -36.775
flat angles P-C4'-P energy: -20.826
tors. eta vs tors. theta energy: -40.952
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: 1
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -537.648128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.648128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.678184 (E_RNA)
where:
Base-Base interactions energy: -376.355
where: short stacking energy: -157.487
Base-Backbone interact. energy: 0.245
local terms energy: -162.567321
where:
bonds (distance) C4'-P energy: -31.145
bonds (distance) P-C4' energy: -34.910
flat angles C4'-P-C4' energy: -30.846
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -43.802
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: 3, replica: 2
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -525.427455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.427455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.169321 (E_RNA)
where:
Base-Base interactions energy: -363.141
where: short stacking energy: -143.757
Base-Backbone interact. energy: -0.511
local terms energy: -162.517394
where:
bonds (distance) C4'-P energy: -32.593
bonds (distance) P-C4' energy: -31.157
flat angles C4'-P-C4' energy: -31.168
flat angles P-C4'-P energy: -25.344
tors. eta vs tors. theta energy: -42.256
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: 4, replica: 3
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -514.183554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.183554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.481262 (E_RNA)
where:
Base-Base interactions energy: -348.374
where: short stacking energy: -142.270
Base-Backbone interact. energy: -0.821
local terms energy: -165.286407
where:
bonds (distance) C4'-P energy: -27.819
bonds (distance) P-C4' energy: -36.608
flat angles C4'-P-C4' energy: -35.289
flat angles P-C4'-P energy: -22.214
tors. eta vs tors. theta energy: -43.356
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: 10
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -506.609387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.609387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.280755 (E_RNA)
where:
Base-Base interactions energy: -356.149
where: short stacking energy: -147.242
Base-Backbone interact. energy: -1.121
local terms energy: -150.010886
where:
bonds (distance) C4'-P energy: -28.384
bonds (distance) P-C4' energy: -31.172
flat angles C4'-P-C4' energy: -30.175
flat angles P-C4'-P energy: -16.923
tors. eta vs tors. theta energy: -43.356
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: 6, replica: 5
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -486.882517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.882517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.516030 (E_RNA)
where:
Base-Base interactions energy: -339.569
where: short stacking energy: -127.793
Base-Backbone interact. energy: -0.975
local terms energy: -146.972454
where:
bonds (distance) C4'-P energy: -28.954
bonds (distance) P-C4' energy: -26.670
flat angles C4'-P-C4' energy: -32.577
flat angles P-C4'-P energy: -21.297
tors. eta vs tors. theta energy: -37.474
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: 7, replica: 4
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -468.827617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.827617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.175583 (E_RNA)
where:
Base-Base interactions energy: -329.327
where: short stacking energy: -117.468
Base-Backbone interact. energy: -0.020
local terms energy: -139.828541
where:
bonds (distance) C4'-P energy: -30.029
bonds (distance) P-C4' energy: -29.591
flat angles C4'-P-C4' energy: -33.351
flat angles P-C4'-P energy: -14.250
tors. eta vs tors. theta energy: -32.607
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -448.909299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.909299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.162749 (E_RNA)
where:
Base-Base interactions energy: -320.197
where: short stacking energy: -116.876
Base-Backbone interact. energy: 0.590
local terms energy: -129.556426
where:
bonds (distance) C4'-P energy: -22.681
bonds (distance) P-C4' energy: -24.592
flat angles C4'-P-C4' energy: -28.895
flat angles P-C4'-P energy: -15.035
tors. eta vs tors. theta energy: -38.353
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: 9
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -433.554305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.554305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.490095 (E_RNA)
where:
Base-Base interactions energy: -307.394
where: short stacking energy: -118.452
Base-Backbone interact. energy: 3.381
local terms energy: -131.476988
where:
bonds (distance) C4'-P energy: -28.889
bonds (distance) P-C4' energy: -21.757
flat angles C4'-P-C4' energy: -30.395
flat angles P-C4'-P energy: -23.316
tors. eta vs tors. theta energy: -27.120
Dist. restrs. and SS energy: 1.936 (S_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: 495
Temperature: 1.350000
Total energy: -436.279126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.279126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.488085 (E_RNA)
where:
Base-Base interactions energy: -297.546
where: short stacking energy: -120.669
Base-Backbone interact. energy: 0.500
local terms energy: -139.442051
where:
bonds (distance) C4'-P energy: -15.095
bonds (distance) P-C4' energy: -37.103
flat angles C4'-P-C4' energy: -30.199
flat angles P-C4'-P energy: -25.128
tors. eta vs tors. theta energy: -31.918
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -538.440721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.440721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.674075 (E_RNA)
where:
Base-Base interactions energy: -369.454
where: short stacking energy: -155.289
Base-Backbone interact. energy: -0.304
local terms energy: -168.916687
where:
bonds (distance) C4'-P energy: -31.148
bonds (distance) P-C4' energy: -34.004
flat angles C4'-P-C4' energy: -37.271
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -45.548
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -535.690892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.690892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.787111 (E_RNA)
where:
Base-Base interactions energy: -367.302
where: short stacking energy: -147.573
Base-Backbone interact. energy: -0.822
local terms energy: -168.663004
where:
bonds (distance) C4'-P energy: -36.162
bonds (distance) P-C4' energy: -33.102
flat angles C4'-P-C4' energy: -34.320
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -41.331
Dist. restrs. and SS energy: 1.096 (S_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: 496
Temperature: 1.000000
Total energy: -517.275648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.275648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.471629 (E_RNA)
where:
Base-Base interactions energy: -356.150
where: short stacking energy: -144.185
Base-Backbone interact. energy: 1.120
local terms energy: -162.442073
where:
bonds (distance) C4'-P energy: -31.320
bonds (distance) P-C4' energy: -30.841
flat angles C4'-P-C4' energy: -37.225
flat angles P-C4'-P energy: -21.929
tors. eta vs tors. theta energy: -41.127
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: 4, replica: 3
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -509.029912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.029912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.250531 (E_RNA)
where:
Base-Base interactions energy: -354.380
where: short stacking energy: -149.633
Base-Backbone interact. energy: -0.533
local terms energy: -154.337650
where:
bonds (distance) C4'-P energy: -31.448
bonds (distance) P-C4' energy: -32.691
flat angles C4'-P-C4' energy: -32.876
flat angles P-C4'-P energy: -25.943
tors. eta vs tors. theta energy: -31.380
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: 5
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -487.558555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.558555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.073472 (E_RNA)
where:
Base-Base interactions energy: -327.214
where: short stacking energy: -134.310
Base-Backbone interact. energy: -0.660
local terms energy: -160.199688
where:
bonds (distance) C4'-P energy: -31.282
bonds (distance) P-C4' energy: -29.516
flat angles C4'-P-C4' energy: -38.009
flat angles P-C4'-P energy: -24.285
tors. eta vs tors. theta energy: -37.107
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: 6, replica: 10
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -495.639507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.639507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.057923 (E_RNA)
where:
Base-Base interactions energy: -338.181
where: short stacking energy: -137.770
Base-Backbone interact. energy: -0.636
local terms energy: -157.240785
where:
bonds (distance) C4'-P energy: -18.953
bonds (distance) P-C4' energy: -27.807
flat angles C4'-P-C4' energy: -35.102
flat angles P-C4'-P energy: -27.458
tors. eta vs tors. theta energy: -47.921
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: 7, replica: 8
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -452.036978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.036978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.247428 (E_RNA)
where:
Base-Base interactions energy: -316.427
where: short stacking energy: -120.827
Base-Backbone interact. energy: 1.560
local terms energy: -137.380136
where:
bonds (distance) C4'-P energy: -27.832
bonds (distance) P-C4' energy: -30.318
flat angles C4'-P-C4' energy: -31.532
flat angles P-C4'-P energy: -18.064
tors. eta vs tors. theta energy: -29.634
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: 4
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -449.690058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.690058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.425141 (E_RNA)
where:
Base-Base interactions energy: -304.165
where: short stacking energy: -121.559
Base-Backbone interact. energy: -0.731
local terms energy: -145.528463
where:
bonds (distance) C4'-P energy: -29.351
bonds (distance) P-C4' energy: -32.925
flat angles C4'-P-C4' energy: -31.032
flat angles P-C4'-P energy: -17.044
tors. eta vs tors. theta energy: -35.176
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -431.379810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.379810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.426545 (E_RNA)
where:
Base-Base interactions energy: -296.362
where: short stacking energy: -112.164
Base-Backbone interact. energy: -0.059
local terms energy: -136.005310
where:
bonds (distance) C4'-P energy: -27.498
bonds (distance) P-C4' energy: -25.591
flat angles C4'-P-C4' energy: -33.074
flat angles P-C4'-P energy: -17.588
tors. eta vs tors. theta energy: -32.254
Dist. restrs. and SS energy: 1.047 (S_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: 496
Temperature: 1.350000
Total energy: -453.773178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.773178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.975536 (E_RNA)
where:
Base-Base interactions energy: -324.327
where: short stacking energy: -129.364
Base-Backbone interact. energy: -1.185
local terms energy: -129.463172
where:
bonds (distance) C4'-P energy: -20.268
bonds (distance) P-C4' energy: -28.628
flat angles C4'-P-C4' energy: -26.561
flat angles P-C4'-P energy: -15.174
tors. eta vs tors. theta energy: -38.833
Dist. restrs. and SS energy: 1.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -534.320340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.320340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.375771 (E_RNA)
where:
Base-Base interactions energy: -368.149
where: short stacking energy: -148.883
Base-Backbone interact. energy: -0.553
local terms energy: -165.673593
where:
bonds (distance) C4'-P energy: -32.555
bonds (distance) P-C4' energy: -38.106
flat angles C4'-P-C4' energy: -35.829
flat angles P-C4'-P energy: -20.149
tors. eta vs tors. theta energy: -39.034
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: 2
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -546.038679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.038679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.608913 (E_RNA)
where:
Base-Base interactions energy: -381.097
where: short stacking energy: -163.233
Base-Backbone interact. energy: -0.409
local terms energy: -165.103252
where:
bonds (distance) C4'-P energy: -29.222
bonds (distance) P-C4' energy: -33.840
flat angles C4'-P-C4' energy: -36.008
flat angles P-C4'-P energy: -25.045
tors. eta vs tors. theta energy: -40.988
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: 3, replica: 1
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -527.206361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.206361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.822416 (E_RNA)
where:
Base-Base interactions energy: -362.206
where: short stacking energy: -155.468
Base-Backbone interact. energy: -0.399
local terms energy: -165.217666
where:
bonds (distance) C4'-P energy: -34.603
bonds (distance) P-C4' energy: -30.221
flat angles C4'-P-C4' energy: -32.832
flat angles P-C4'-P energy: -20.885
tors. eta vs tors. theta energy: -46.677
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: 4, replica: 3
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -508.029913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.029913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.206845 (E_RNA)
where:
Base-Base interactions energy: -351.797
where: short stacking energy: -149.937
Base-Backbone interact. energy: -0.097
local terms energy: -156.313018
where:
bonds (distance) C4'-P energy: -23.796
bonds (distance) P-C4' energy: -33.721
flat angles C4'-P-C4' energy: -36.072
flat angles P-C4'-P energy: -21.647
tors. eta vs tors. theta energy: -41.076
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -503.298555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.298555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.062719 (E_RNA)
where:
Base-Base interactions energy: -349.135
where: short stacking energy: -144.825
Base-Backbone interact. energy: -0.488
local terms energy: -154.439557
where:
bonds (distance) C4'-P energy: -28.503
bonds (distance) P-C4' energy: -32.332
flat angles C4'-P-C4' energy: -29.405
flat angles P-C4'-P energy: -19.898
tors. eta vs tors. theta energy: -44.302
Dist. restrs. and SS energy: 0.764 (S_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: 497
Temperature: 1.150000
Total energy: -498.211188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.211188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.767020 (E_RNA)
where:
Base-Base interactions energy: -352.054
where: short stacking energy: -128.761
Base-Backbone interact. energy: -0.540
local terms energy: -146.173866
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -31.874
flat angles C4'-P-C4' energy: -32.398
flat angles P-C4'-P energy: -18.424
tors. eta vs tors. theta energy: -39.272
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: 8
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -480.057628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.057628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.660239 (E_RNA)
where:
Base-Base interactions energy: -342.045
where: short stacking energy: -144.750
Base-Backbone interact. energy: -0.449
local terms energy: -138.165963
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -26.666
flat angles C4'-P-C4' energy: -30.355
flat angles P-C4'-P energy: -18.596
tors. eta vs tors. theta energy: -35.429
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: 8, replica: 4
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -462.504102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.504102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.503960 (E_RNA)
where:
Base-Base interactions energy: -318.981
where: short stacking energy: -136.922
Base-Backbone interact. energy: -0.842
local terms energy: -143.680685
where:
bonds (distance) C4'-P energy: -24.213
bonds (distance) P-C4' energy: -33.875
flat angles C4'-P-C4' energy: -30.110
flat angles P-C4'-P energy: -21.197
tors. eta vs tors. theta energy: -34.286
Dist. restrs. and SS energy: 1.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -424.907239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.907239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.695907 (E_RNA)
where:
Base-Base interactions energy: -294.850
where: short stacking energy: -107.049
Base-Backbone interact. energy: 1.141
local terms energy: -131.987421
where:
bonds (distance) C4'-P energy: -26.959
bonds (distance) P-C4' energy: -30.286
flat angles C4'-P-C4' energy: -33.511
flat angles P-C4'-P energy: -21.563
tors. eta vs tors. theta energy: -19.668
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: 10, replica: 9
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -432.678561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.678561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.107640 (E_RNA)
where:
Base-Base interactions energy: -303.276
where: short stacking energy: -127.067
Base-Backbone interact. energy: -0.722
local terms energy: -129.110011
where:
bonds (distance) C4'-P energy: -26.294
bonds (distance) P-C4' energy: -19.402
flat angles C4'-P-C4' energy: -30.411
flat angles P-C4'-P energy: -22.142
tors. eta vs tors. theta energy: -30.861
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: 498
Temperature: 0.900000
Total energy: -533.460964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.460964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.617994 (E_RNA)
where:
Base-Base interactions energy: -362.388
where: short stacking energy: -151.400
Base-Backbone interact. energy: -1.134
local terms energy: -170.095955
where:
bonds (distance) C4'-P energy: -35.289
bonds (distance) P-C4' energy: -34.045
flat angles C4'-P-C4' energy: -38.853
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -38.923
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: 2
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -541.897002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.897002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.850278 (E_RNA)
where:
Base-Base interactions energy: -383.964
where: short stacking energy: -149.746
Base-Backbone interact. energy: -0.746
local terms energy: -158.140516
where:
bonds (distance) C4'-P energy: -26.615
bonds (distance) P-C4' energy: -29.074
flat angles C4'-P-C4' energy: -33.577
flat angles P-C4'-P energy: -27.330
tors. eta vs tors. theta energy: -41.544
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: 3, replica: 1
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -530.911022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.911022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.511610 (E_RNA)
where:
Base-Base interactions energy: -365.575
where: short stacking energy: -153.896
Base-Backbone interact. energy: -2.353
local terms energy: -163.583681
where:
bonds (distance) C4'-P energy: -31.111
bonds (distance) P-C4' energy: -31.088
flat angles C4'-P-C4' energy: -35.216
flat angles P-C4'-P energy: -22.176
tors. eta vs tors. theta energy: -43.993
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: 4, replica: 3
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -504.545012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.545012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.676001 (E_RNA)
where:
Base-Base interactions energy: -342.024
where: short stacking energy: -145.717
Base-Backbone interact. energy: -0.906
local terms energy: -161.746315
where:
bonds (distance) C4'-P energy: -35.122
bonds (distance) P-C4' energy: -30.902
flat angles C4'-P-C4' energy: -31.551
flat angles P-C4'-P energy: -24.090
tors. eta vs tors. theta energy: -40.082
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -497.160747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.160747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.416148 (E_RNA)
where:
Base-Base interactions energy: -345.931
where: short stacking energy: -147.483
Base-Backbone interact. energy: -2.822
local terms energy: -149.663810
where:
bonds (distance) C4'-P energy: -31.519
bonds (distance) P-C4' energy: -25.670
flat angles C4'-P-C4' energy: -30.687
flat angles P-C4'-P energy: -21.213
tors. eta vs tors. theta energy: -40.576
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: 6, replica: 5
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -481.256038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.256038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.493976 (E_RNA)
where:
Base-Base interactions energy: -326.771
where: short stacking energy: -131.164
Base-Backbone interact. energy: -1.159
local terms energy: -153.563696
where:
bonds (distance) C4'-P energy: -31.359
bonds (distance) P-C4' energy: -27.614
flat angles C4'-P-C4' energy: -27.654
flat angles P-C4'-P energy: -25.296
tors. eta vs tors. theta energy: -41.641
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -464.893964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.893964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.421958 (E_RNA)
where:
Base-Base interactions energy: -327.861
where: short stacking energy: -122.647
Base-Backbone interact. energy: -0.825
local terms energy: -137.735627
where:
bonds (distance) C4'-P energy: -27.645
bonds (distance) P-C4' energy: -30.534
flat angles C4'-P-C4' energy: -29.489
flat angles P-C4'-P energy: -16.197
tors. eta vs tors. theta energy: -33.871
Dist. restrs. and SS energy: 1.528 (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: 4
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -432.113612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.113612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.186875 (E_RNA)
where:
Base-Base interactions energy: -303.582
where: short stacking energy: -112.834
Base-Backbone interact. energy: -0.421
local terms energy: -129.184523
where:
bonds (distance) C4'-P energy: -26.836
bonds (distance) P-C4' energy: -34.267
flat angles C4'-P-C4' energy: -23.782
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -26.439
Dist. restrs. and SS energy: 1.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -422.157942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.157942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.435360 (E_RNA)
where:
Base-Base interactions energy: -303.357
where: short stacking energy: -116.062
Base-Backbone interact. energy: 0.454
local terms energy: -119.532093
where:
bonds (distance) C4'-P energy: -25.732
bonds (distance) P-C4' energy: -26.585
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -11.056
tors. eta vs tors. theta energy: -25.004
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: 10, replica: 9
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -433.154641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.154641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.917144 (E_RNA)
where:
Base-Base interactions energy: -301.542
where: short stacking energy: -111.084
Base-Backbone interact. energy: -0.584
local terms energy: -134.790862
where:
bonds (distance) C4'-P energy: -28.438
bonds (distance) P-C4' energy: -31.485
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -11.842
tors. eta vs tors. theta energy: -32.868
Dist. restrs. and SS energy: 3.763 (S_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: 499
Temperature: 0.900000
Total energy: -542.908421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.908421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.222729 (E_RNA)
where:
Base-Base interactions energy: -372.973
where: short stacking energy: -163.419
Base-Backbone interact. energy: 0.561
local terms energy: -170.810149
where:
bonds (distance) C4'-P energy: -33.166
bonds (distance) P-C4' energy: -24.994
flat angles C4'-P-C4' energy: -39.659
flat angles P-C4'-P energy: -27.212
tors. eta vs tors. theta energy: -45.779
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: 2, replica: 2
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -541.359681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.359681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.652865 (E_RNA)
where:
Base-Base interactions energy: -370.387
where: short stacking energy: -149.926
Base-Backbone interact. energy: -1.329
local terms energy: -169.936761
where:
bonds (distance) C4'-P energy: -27.553
bonds (distance) P-C4' energy: -33.693
flat angles C4'-P-C4' energy: -37.603
flat angles P-C4'-P energy: -27.390
tors. eta vs tors. theta energy: -43.698
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -526.165988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.165988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.712764 (E_RNA)
where:
Base-Base interactions energy: -368.241
where: short stacking energy: -155.566
Base-Backbone interact. energy: -0.278
local terms energy: -158.193366
where:
bonds (distance) C4'-P energy: -30.163
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -35.145
flat angles P-C4'-P energy: -19.464
tors. eta vs tors. theta energy: -43.100
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: 4, replica: 3
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -512.844904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.844904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.085063 (E_RNA)
where:
Base-Base interactions energy: -355.343
where: short stacking energy: -138.881
Base-Backbone interact. energy: 0.994
local terms energy: -158.736555
where:
bonds (distance) C4'-P energy: -34.355
bonds (distance) P-C4' energy: -28.714
flat angles C4'-P-C4' energy: -31.397
flat angles P-C4'-P energy: -25.225
tors. eta vs tors. theta energy: -39.045
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: 10
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -490.652923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.652923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.576634 (E_RNA)
where:
Base-Base interactions energy: -347.032
where: short stacking energy: -140.405
Base-Backbone interact. energy: -0.125
local terms energy: -144.419870
where:
bonds (distance) C4'-P energy: -27.438
bonds (distance) P-C4' energy: -30.877
flat angles C4'-P-C4' energy: -29.425
flat angles P-C4'-P energy: -19.011
tors. eta vs tors. theta energy: -37.669
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: 6, replica: 5
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -486.250264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.250264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.675078 (E_RNA)
where:
Base-Base interactions energy: -328.816
where: short stacking energy: -139.421
Base-Backbone interact. energy: -1.590
local terms energy: -157.269476
where:
bonds (distance) C4'-P energy: -32.114
bonds (distance) P-C4' energy: -35.333
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -19.200
tors. eta vs tors. theta energy: -41.744
Dist. restrs. and SS energy: 1.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -469.570588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.570588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.052453 (E_RNA)
where:
Base-Base interactions energy: -324.673
where: short stacking energy: -130.084
Base-Backbone interact. energy: -0.449
local terms energy: -144.930267
where:
bonds (distance) C4'-P energy: -24.302
bonds (distance) P-C4' energy: -31.940
flat angles C4'-P-C4' energy: -33.505
flat angles P-C4'-P energy: -24.229
tors. eta vs tors. theta energy: -30.954
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: 8, replica: 7
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -467.314753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.314753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.029555 (E_RNA)
where:
Base-Base interactions energy: -323.026
where: short stacking energy: -117.504
Base-Backbone interact. energy: -0.662
local terms energy: -144.342173
where:
bonds (distance) C4'-P energy: -33.058
bonds (distance) P-C4' energy: -27.467
flat angles C4'-P-C4' energy: -29.681
flat angles P-C4'-P energy: -18.158
tors. eta vs tors. theta energy: -35.978
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: 9, replica: 4
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -423.504860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.504860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.250349 (E_RNA)
where:
Base-Base interactions energy: -295.124
where: short stacking energy: -113.790
Base-Backbone interact. energy: -0.668
local terms energy: -128.458445
where:
bonds (distance) C4'-P energy: -25.916
bonds (distance) P-C4' energy: -20.574
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -21.475
tors. eta vs tors. theta energy: -27.009
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: 499
Temperature: 1.350000
Total energy: -443.693559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.693559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.716834 (E_RNA)
where:
Base-Base interactions energy: -308.420
where: short stacking energy: -122.765
Base-Backbone interact. energy: 0.775
local terms energy: -137.071424
where:
bonds (distance) C4'-P energy: -22.330
bonds (distance) P-C4' energy: -30.738
flat angles C4'-P-C4' energy: -28.744
flat angles P-C4'-P energy: -16.600
tors. eta vs tors. theta energy: -38.659
Dist. restrs. and SS energy: 1.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -537.744398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.744398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.185865 (E_RNA)
where:
Base-Base interactions energy: -371.444
where: short stacking energy: -156.355
Base-Backbone interact. energy: -0.694
local terms energy: -166.047935
where:
bonds (distance) C4'-P energy: -35.210
bonds (distance) P-C4' energy: -31.115
flat angles C4'-P-C4' energy: -33.533
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -42.442
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: 2, replica: 6
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -535.066439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.066439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.297937 (E_RNA)
where:
Base-Base interactions energy: -363.211
where: short stacking energy: -148.742
Base-Backbone interact. energy: -0.641
local terms energy: -171.446537
where:
bonds (distance) C4'-P energy: -30.526
bonds (distance) P-C4' energy: -32.851
flat angles C4'-P-C4' energy: -38.775
flat angles P-C4'-P energy: -26.999
tors. eta vs tors. theta energy: -42.296
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -521.838678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.838678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.091738 (E_RNA)
where:
Base-Base interactions energy: -370.293
where: short stacking energy: -158.948
Base-Backbone interact. energy: -0.470
local terms energy: -151.328592
where:
bonds (distance) C4'-P energy: -31.807
bonds (distance) P-C4' energy: -27.663
flat angles C4'-P-C4' energy: -33.854
flat angles P-C4'-P energy: -18.651
tors. eta vs tors. theta energy: -39.354
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 500
Temperature: 1.050000
Total energy: -509.610223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.610223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.077154 (E_RNA)
where:
Base-Base interactions energy: -358.134
where: short stacking energy: -128.932
Base-Backbone interact. energy: -0.392
local terms energy: -151.551481
where:
bonds (distance) C4'-P energy: -30.449
bonds (distance) P-C4' energy: -35.669
flat angles C4'-P-C4' energy: -32.428
flat angles P-C4'-P energy: -18.209
tors. eta vs tors. theta energy: -34.797
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: 5, replica: 10
=====================================
Write number: 500
Temperature: 1.100000
Total energy: -482.699069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.699069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.375488 (E_RNA)
where:
Base-Base interactions energy: -335.049
where: short stacking energy: -125.431
Base-Backbone interact. energy: -0.764
local terms energy: -147.562258
where:
bonds (distance) C4'-P energy: -29.286
bonds (distance) P-C4' energy: -33.849
flat angles C4'-P-C4' energy: -32.145
flat angles P-C4'-P energy: -16.075
tors. eta vs tors. theta energy: -36.206
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -490.368787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.368787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.926734 (E_RNA)
where:
Base-Base interactions energy: -334.554
where: short stacking energy: -132.291
Base-Backbone interact. energy: -0.611
local terms energy: -155.761791
where:
bonds (distance) C4'-P energy: -33.245
bonds (distance) P-C4' energy: -24.692
flat angles C4'-P-C4' energy: -36.383
flat angles P-C4'-P energy: -21.848
tors. eta vs tors. theta energy: -39.594
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 500
Temperature: 1.200000
Total energy: -458.338963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.338963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.238061 (E_RNA)
where:
Base-Base interactions energy: -323.295
where: short stacking energy: -127.450
Base-Backbone interact. energy: -0.971
local terms energy: -135.971344
where:
bonds (distance) C4'-P energy: -24.092
bonds (distance) P-C4' energy: -29.735
flat angles C4'-P-C4' energy: -33.714
flat angles P-C4'-P energy: -18.317
tors. eta vs tors. theta energy: -30.114
Dist. restrs. and SS energy: 1.899 (S_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: 500
Temperature: 1.250000
Total energy: -461.314690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.314690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.853204 (E_RNA)
where:
Base-Base interactions energy: -330.750
where: short stacking energy: -116.718
Base-Backbone interact. energy: -0.893
local terms energy: -130.210500
where:
bonds (distance) C4'-P energy: -27.382
bonds (distance) P-C4' energy: -33.009
flat angles C4'-P-C4' energy: -29.392
flat angles P-C4'-P energy: -14.524
tors. eta vs tors. theta energy: -25.904
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 500
Temperature: 1.300000
Total energy: -430.041542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.041542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.923745 (E_RNA)
where:
Base-Base interactions energy: -293.812
where: short stacking energy: -104.887
Base-Backbone interact. energy: -0.453
local terms energy: -137.658575
where:
bonds (distance) C4'-P energy: -29.503
bonds (distance) P-C4' energy: -36.591
flat angles C4'-P-C4' energy: -25.926
flat angles P-C4'-P energy: -14.429
tors. eta vs tors. theta energy: -31.210
Dist. restrs. and SS energy: 1.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -403.831346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.831346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.952638 (E_RNA)
where:
Base-Base interactions energy: -278.628
where: short stacking energy: -110.088
Base-Backbone interact. energy: -0.857
local terms energy: -127.467745
where:
bonds (distance) C4'-P energy: -30.599
bonds (distance) P-C4' energy: -25.857
flat angles C4'-P-C4' energy: -30.697
flat angles P-C4'-P energy: -18.121
tors. eta vs tors. theta energy: -22.194
Dist. restrs. and SS energy: 3.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -539.780698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.780698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.955578 (E_RNA)
where:
Base-Base interactions energy: -374.358
where: short stacking energy: -157.863
Base-Backbone interact. energy: 0.201
local terms energy: -165.798528
where:
bonds (distance) C4'-P energy: -30.817
bonds (distance) P-C4' energy: -32.315
flat angles C4'-P-C4' energy: -36.331
flat angles P-C4'-P energy: -21.767
tors. eta vs tors. theta energy: -44.569
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -519.288198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.288198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.443035 (E_RNA)
where:
Base-Base interactions energy: -362.865
where: short stacking energy: -161.550
Base-Backbone interact. energy: 1.437
local terms energy: -158.014347
where:
bonds (distance) C4'-P energy: -27.106
bonds (distance) P-C4' energy: -30.731
flat angles C4'-P-C4' energy: -37.084
flat angles P-C4'-P energy: -22.289
tors. eta vs tors. theta energy: -40.804
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 501
Temperature: 1.000000
Total energy: -529.860426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.860426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.362590 (E_RNA)
where:
Base-Base interactions energy: -368.862
where: short stacking energy: -151.134
Base-Backbone interact. energy: -0.413
local terms energy: -161.087443
where:
bonds (distance) C4'-P energy: -33.032
bonds (distance) P-C4' energy: -30.382
flat angles C4'-P-C4' energy: -35.240
flat angles P-C4'-P energy: -19.324
tors. eta vs tors. theta energy: -43.109
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 501
Temperature: 1.050000
Total energy: -513.317042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.317042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.652253 (E_RNA)
where:
Base-Base interactions energy: -357.685
where: short stacking energy: -134.066
Base-Backbone interact. energy: -0.883
local terms energy: -155.083995
where:
bonds (distance) C4'-P energy: -34.526
bonds (distance) P-C4' energy: -28.746
flat angles C4'-P-C4' energy: -35.899
flat angles P-C4'-P energy: -24.780
tors. eta vs tors. theta energy: -31.134
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: 1
=====================================
Write number: 501
Temperature: 1.100000
Total energy: -509.819285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.819285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.102174 (E_RNA)
where:
Base-Base interactions energy: -361.241
where: short stacking energy: -149.522
Base-Backbone interact. energy: 1.278
local terms energy: -150.139056
where:
bonds (distance) C4'-P energy: -31.293
bonds (distance) P-C4' energy: -30.791
flat angles C4'-P-C4' energy: -32.959
flat angles P-C4'-P energy: -17.751
tors. eta vs tors. theta energy: -37.345
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -461.350574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.350574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.718572 (E_RNA)
where:
Base-Base interactions energy: -325.225
where: short stacking energy: -130.627
Base-Backbone interact. energy: -1.286
local terms energy: -135.206985
where:
bonds (distance) C4'-P energy: -27.442
bonds (distance) P-C4' energy: -26.342
flat angles C4'-P-C4' energy: -30.204
flat angles P-C4'-P energy: -17.559
tors. eta vs tors. theta energy: -33.660
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: 7, replica: 5
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -467.524951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.524951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.012196 (E_RNA)
where:
Base-Base interactions energy: -326.978
where: short stacking energy: -124.098
Base-Backbone interact. energy: 0.624
local terms energy: -141.658008
where:
bonds (distance) C4'-P energy: -27.832
bonds (distance) P-C4' energy: -26.237
flat angles C4'-P-C4' energy: -32.597
flat angles P-C4'-P energy: -17.613
tors. eta vs tors. theta energy: -37.379
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 501
Temperature: 1.250000
Total energy: -443.079082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.079082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.514681 (E_RNA)
where:
Base-Base interactions energy: -312.937
where: short stacking energy: -121.743
Base-Backbone interact. energy: -0.720
local terms energy: -129.857820
where:
bonds (distance) C4'-P energy: -35.128
bonds (distance) P-C4' energy: -26.538
flat angles C4'-P-C4' energy: -29.188
flat angles P-C4'-P energy: -9.421
tors. eta vs tors. theta energy: -29.583
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: 9, replica: 8
=====================================
Write number: 501
Temperature: 1.300000
Total energy: -453.095696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.095696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.443546 (E_RNA)
where:
Base-Base interactions energy: -307.898
where: short stacking energy: -125.156
Base-Backbone interact. energy: -1.326
local terms energy: -144.220029
where:
bonds (distance) C4'-P energy: -29.121
bonds (distance) P-C4' energy: -29.794
flat angles C4'-P-C4' energy: -30.509
flat angles P-C4'-P energy: -19.073
tors. eta vs tors. theta energy: -35.723
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: 10, replica: 4
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -419.462374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.462374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.883493 (E_RNA)
where:
Base-Base interactions energy: -306.068
where: short stacking energy: -116.666
Base-Backbone interact. energy: -0.429
local terms energy: -113.386349
where:
bonds (distance) C4'-P energy: -29.679
bonds (distance) P-C4' energy: -26.249
flat angles C4'-P-C4' energy: -22.304
flat angles P-C4'-P energy: -4.057
tors. eta vs tors. theta energy: -31.099
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)
replica 2 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 27113036
moves confirmed later: 30789843
all moves confirmed: 57902879
percent of confirmed moves: 7.237860
current total energy: -502.687810
recalc. total energy: -502.687810
replica 6 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 27526093
moves confirmed later: 31318585
all moves confirmed: 58844678
percent of confirmed moves: 7.355585
current total energy: -485.221681
recalc. total energy: -485.221681
replica 10 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 25431897
moves confirmed later: 28424193
all moves confirmed: 53856090
percent of confirmed moves: 6.732011
current total energy: -452.523799
recalc. total energy: -452.523799
replica 3 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 26139055
moves confirmed later: 29424786
all moves confirmed: 55563841
percent of confirmed moves: 6.945480
current total energy: -459.639429
recalc. total energy: -459.639429
replica 1 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 24811750
moves confirmed later: 27578212
all moves confirmed: 52389962
percent of confirmed moves: 6.548745
current total energy: -442.970468
recalc. total energy: -442.970468
replica 7 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 26420142
moves confirmed later: 29765145
all moves confirmed: 56185287
percent of confirmed moves: 7.023161
current total energy: -410.394570
recalc. total energy: -410.394570
replica 9 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 27104166
moves confirmed later: 30850103
all moves confirmed: 57954269
percent of confirmed moves: 7.244284
current total energy: -411.186541
recalc. total energy: -411.186541
replica 5 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 28102280
moves confirmed later: 32184091
all moves confirmed: 60286371
percent of confirmed moves: 7.535796
current total energy: -407.438605
recalc. total energy: -407.438605
replica 4 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 27113278
moves confirmed later: 30825312
all moves confirmed: 57938590
percent of confirmed moves: 7.242324
current total energy: -342.926831
recalc. total energy: -342.926831
replica 8 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 26514897
moves confirmed later: 30074997
all moves confirmed: 56589894
percent of confirmed moves: 7.073737
current total energy: -381.218442
recalc. total energy: -381.218442
out arg RESULTS//1/AKR1B10_336wt-6d9e6dc2_01
Time of doing 8000000 iterations: 9255.203 seconds